Sample records for accurate energy analysis

  1. Funnel metadynamics as accurate binding free-energy method

    PubMed Central

    Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

    2013-01-01

    A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

  2. Machine Learning of Accurate Energy-Conserving Molecular Force Fields

    NASA Astrophysics Data System (ADS)

    Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel; Poltavsky, Igor; Schütt, Kristof; Müller, Klaus-Robert; GDML Collaboration

    Efficient and accurate access to the Born-Oppenheimer potential energy surface (PES) is essential for long time scale molecular dynamics (MD) simulations. Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio MD trajectories (AIMD). The GDML implementation is able to reproduce global potential-energy surfaces of intermediate-size molecules with an accuracy of 0.3 kcal/mol for energies and 1 kcal/mol/Å for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, malonaldehyde, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative MD simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods.

  3. Accurate Binding Free Energy Predictions in Fragment Optimization.

    PubMed

    Steinbrecher, Thomas B; Dahlgren, Markus; Cappel, Daniel; Lin, Teng; Wang, Lingle; Krilov, Goran; Abel, Robert; Friesner, Richard; Sherman, Woody

    2015-11-23

    Predicting protein-ligand binding free energies is a central aim of computational structure-based drug design (SBDD)--improved accuracy in binding free energy predictions could significantly reduce costs and accelerate project timelines in lead discovery and optimization. The recent development and validation of advanced free energy calculation methods represents a major step toward this goal. Accurately predicting the relative binding free energy changes of modifications to ligands is especially valuable in the field of fragment-based drug design, since fragment screens tend to deliver initial hits of low binding affinity that require multiple rounds of synthesis to gain the requisite potency for a project. In this study, we show that a free energy perturbation protocol, FEP+, which was previously validated on drug-like lead compounds, is suitable for the calculation of relative binding strengths of fragment-sized compounds as well. We study several pharmaceutically relevant targets with a total of more than 90 fragments and find that the FEP+ methodology, which uses explicit solvent molecular dynamics and physics-based scoring with no parameters adjusted, can accurately predict relative fragment binding affinities. The calculations afford R(2)-values on average greater than 0.5 compared to experimental data and RMS errors of ca. 1.1 kcal/mol overall, demonstrating significant improvements over the docking and MM-GBSA methods tested in this work and indicating that FEP+ has the requisite predictive power to impact fragment-based affinity optimization projects.

  4. Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

    PubMed

    Galvão, B R L; Rodrigues, S P J; Varandas, A J C

    2008-07-28

    A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule.

  5. [Study on Accurately Controlling Discharge Energy Method Used in External Defibrillator].

    PubMed

    Song, Biao; Wang, Jianfei; Jin, Lian; Wu, Xiaomei

    2016-01-01

    This paper introduces a new method which controls discharge energy accurately. It is achieved by calculating target voltage based on transthoracic impedance and accurately controlling charging voltage and discharge pulse width. A new defibrillator is designed and programmed using this method. The test results show that this method is valid and applicable to all kinds of external defibrillators.

  6. Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies.

    PubMed

    Misquitta, Alston J; Stone, Anthony J; Price, Sarah L

    2008-01-01

    In part 1 of this two-part investigation we set out the theoretical basis for constructing accurate models of the induction energy of clusters of moderately sized organic molecules. In this paper we use these techniques to develop a variety of accurate distributed polarizability models for a set of representative molecules that include formamide, N-methyl propanamide, benzene, and 3-azabicyclo[3.3.1]nonane-2,4-dione. We have also explored damping, penetration, and basis set effects. In particular, we have provided a way to treat the damping of the induction expansion. Different approximations to the induction energy are evaluated against accurate SAPT(DFT) energies, and we demonstrate the accuracy of our induction models on the formamide-water dimer.

  7. Advanced statistical energy analysis

    NASA Astrophysics Data System (ADS)

    Heron, K. H.

    1994-09-01

    A high-frequency theory (advanced statistical energy analysis (ASEA)) is developed which takes account of the mechanism of tunnelling and uses a ray theory approach to track the power flowing around a plate or a beam network and then uses statistical energy analysis (SEA) to take care of any residual power. ASEA divides the energy of each sub-system into energy that is freely available for transfer to other sub-systems and energy that is fixed within the sub-systems that are physically separate and can be interpreted as a series of mathematical models, the first of which is identical to standard SEA and subsequent higher order models are convergent on an accurate prediction. Using a structural assembly of six rods as an example, ASEA is shown to converge onto the exact results while SEA is shown to overpredict by up to 60 dB.

  8. Increasing the productivity of glycopeptides analysis by using higher-energy collision dissociation-accurate mass-product-dependent electron transfer dissociation.

    PubMed

    Saba, Julian; Dutta, Sucharita; Hemenway, Eric; Viner, Rosa

    2012-01-01

    Currently, glycans are attracting attention from the scientific community as potential biomarkers or as posttranslational modifications (PTMs) of therapeutic proteins. However, structural characterization of glycoproteins and glycopeptides remains analytically challenging. Here, we report on the implementation of a novel acquisition strategy termed higher-energy collision dissociation-accurate mass-product-dependent electron transfer dissociation (HCD-PD-ETD) on a hybrid linear ion trap-orbitrap mass spectrometer. This acquisition strategy uses the complementary fragmentations of ETD and HCD for glycopeptides analysis in an intelligent fashion. Furthermore, the approach minimizes user input for optimizing instrumental parameters and enables straightforward detection of glycopeptides. ETD spectra are only acquired when glycan oxonium ions from MS/MS HCD are detected. The advantage of this approach is that it streamlines data analysis and improves dynamic range and duty cycle. Here, we present the benefits of HCD-PD-ETD relative to the traditional alternating HCD/ETD for a trainer set containing twelve-protein mixture with two glycoproteins: human serotransferrin, ovalbumin and contaminations of two other: bovine alpha 1 acid glycoprotein (bAGP) and bovine fetuin.

  9. Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

    PubMed

    Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

    2016-01-01

    Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

  10. Accurate ab initio binding energies of the benzene dimer.

    PubMed

    Park, Young Choon; Lee, Jae Shin

    2006-04-20

    Accurate binding energies of the benzene dimer at the T and parallel displaced (PD) configurations were determined using the single- and double-coupled cluster method with perturbative triple correction (CCSD(T)) with correlation-consistent basis sets and an effective basis set extrapolation scheme recently devised. The difference between the estimated CCSD(T) basis set limit electronic binding energies for the T and PD shapes appears to amount to more than 0.3 kcal/mol, indicating the PD shape is a more stable configuration than the T shape for this dimer in the gas phase. This conclusion is further strengthened when a vibrational zero-point correction to the electronic binding energies of this dimer is made, which increases the difference between the two configurations to 0.4-0.5 kcal/mol. The binding energies of 2.4 and 2.8 kcal/mol for the T and PD configurations are in good accord with the previous experimental result from ionization potential measurement.

  11. Machine learning of accurate energy-conserving molecular force fields.

    PubMed

    Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E; Poltavsky, Igor; Schütt, Kristof T; Müller, Klaus-Robert

    2017-05-01

    Using conservation of energy-a fundamental property of closed classical and quantum mechanical systems-we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol -1 for energies and 1 kcal mol -1 Å̊ -1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods.

  12. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  13. Heart rate during basketball game play and volleyball drills accurately predicts oxygen uptake and energy expenditure.

    PubMed

    Scribbans, T D; Berg, K; Narazaki, K; Janssen, I; Gurd, B J

    2015-09-01

    There is currently little information regarding the ability of metabolic prediction equations to accurately predict oxygen uptake and exercise intensity from heart rate (HR) during intermittent sport. The purpose of the present study was to develop and, cross-validate equations appropriate for accurately predicting oxygen cost (VO2) and energy expenditure from HR during intermittent sport participation. Eleven healthy adult males (19.9±1.1yrs) were recruited to establish the relationship between %VO2peak and %HRmax during low-intensity steady state endurance (END), moderate-intensity interval (MOD) and high intensity-interval exercise (HI), as performed on a cycle ergometer. Three equations (END, MOD, and HI) for predicting %VO2peak based on %HRmax were developed. HR and VO2 were directly measured during basketball games (6 male, 20.8±1.0 yrs; 6 female, 20.0±1.3yrs) and volleyball drills (12 female; 20.8±1.0yrs). Comparisons were made between measured and predicted VO2 and energy expenditure using the 3 equations developed and 2 previously published equations. The END and MOD equations accurately predicted VO2 and energy expenditure, while the HI equation underestimated, and the previously published equations systematically overestimated VO2 and energy expenditure. Intermittent sport VO2 and energy expenditure can be accurately predicted from heart rate data using either the END (%VO2peak=%HRmax x 1.008-17.17) or MOD (%VO2peak=%HRmax x 1.2-32) equations. These 2 simple equations provide an accessible and cost-effective method for accurate estimation of exercise intensity and energy expenditure during intermittent sport.

  14. Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware.

    PubMed

    Daneels, Glenn; Municio, Esteban; Van de Velde, Bruno; Ergeerts, Glenn; Weyn, Maarten; Latré, Steven; Famaey, Jeroen

    2018-02-02

    The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks.

  15. Accurate Energy Consumption Modeling of IEEE 802.15.4e TSCH Using Dual-BandOpenMote Hardware

    PubMed Central

    Municio, Esteban; Van de Velde, Bruno; Latré, Steven

    2018-01-01

    The Time-Slotted Channel Hopping (TSCH) mode of the IEEE 802.15.4e amendment aims to improve reliability and energy efficiency in industrial and other challenging Internet-of-Things (IoT) environments. This paper presents an accurate and up-to-date energy consumption model for devices using this IEEE 802.15.4e TSCH mode. The model identifies all network-related CPU and radio state changes, thus providing a precise representation of the device behavior and an accurate prediction of its energy consumption. Moreover, energy measurements were performed with a dual-band OpenMote device, running the OpenWSN firmware. This allows the model to be used for devices using 2.4 GHz, as well as 868 MHz. Using these measurements, several network simulations were conducted to observe the TSCH energy consumption effects in end-to-end communication for both frequency bands. Experimental verification of the model shows that it accurately models the consumption for all possible packet sizes and that the calculated consumption on average differs less than 3% from the measured consumption. This deviation includes measurement inaccuracies and the variations of the guard time. As such, the proposed model is very suitable for accurate energy consumption modeling of TSCH networks. PMID:29393900

  16. Accurate, robust and reliable calculations of Poisson-Boltzmann binding energies

    PubMed Central

    Nguyen, Duc D.; Wang, Bao

    2017-01-01

    Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, ΔGel, and binding free energy, ΔΔGel, is important to computational biophysics and biochemistry. In this work, we investigate the grid dependence of our PB solver (MIBPB) with SESs for estimating both electrostatic solvation free energies and electrostatic binding free energies. It is found that the relative absolute error of ΔGel obtained at the grid spacing of 1.0 Å compared to ΔGel at 0.2 Å averaged over 153 molecules is less than 0.2%. Our results indicate that the use of grid spacing 0.6 Å ensures accuracy and reliability in ΔΔGel calculation. In fact, the grid spacing of 1.1 Å appears to deliver adequate accuracy for high throughput screening. PMID:28211071

  17. Accurate energy levels for singly ionized platinum (Pt II)

    NASA Technical Reports Server (NTRS)

    Reader, Joseph; Acquista, Nicolo; Sansonetti, Craig J.; Engleman, Rolf, Jr.

    1988-01-01

    New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.

  18. Accurate Energy Transaction Allocation using Path Integration and Interpolation

    NASA Astrophysics Data System (ADS)

    Bhide, Mandar Mohan

    This thesis investigates many of the popular cost allocation methods which are based on actual usage of the transmission network. The Energy Transaction Allocation (ETA) method originally proposed by A.Fradi, S.Brigonne and B.Wollenberg which gives unique advantage of accurately allocating the transmission network usage is discussed subsequently. Modified calculation of ETA based on simple interpolation technique is then proposed. The proposed methodology not only increase the accuracy of calculation but also decreases number of calculations to less than half of the number of calculations required in original ETAs.

  19. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

    PubMed

    Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

    2018-04-10

    We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

  20. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

    DOE PAGES

    Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco; ...

    2018-03-15

    Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

  1. Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model

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

    Kroonblawd, Matthew P.; Pietrucci, Fabio; Saitta, Antonino Marco

    Here, we demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTBmore » model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol –1.« less

  2. Machine learning of accurate energy-conserving molecular force fields

    PubMed Central

    Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schütt, Kristof T.; Müller, Klaus-Robert

    2017-01-01

    Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol−1 for energies and 1 kcal mol−1 Å̊−1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods. PMID:28508076

  3. DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

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

    Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin

    In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

  4. DFT-based method for more accurate adsorption energies: An adaptive sum of energies from RPBE and vdW density functionals

    DOE PAGES

    Hensley, Alyssa J. R.; Ghale, Kushal; Rieg, Carolin; ...

    2017-01-26

    In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials. However, no single DFT exchange–correlation functional currently available gives accurate adsorption energies on transition metals both when bonding to the surface is dominated by strong covalent or ionic bonding and when it has strong contributions from van der Waals interactions (i.e., dispersion forces). Here we present a new, simple method for accurately predicting adsorption energies on transition-metal surfaces based on DFT calculations, using an adaptively weighted sum of energies from RPBE and optB86b-vdW (or optB88-vdW) densitymore » functionals. This method has been benchmarked against a set of 39 reliable experimental energies for adsorption reactions. Our results show that this method has a mean absolute error and root mean squared error relative to experiments of 13.4 and 19.3 kJ/mol, respectively, compared to 20.4 and 26.4 kJ/mol for the BEEF-vdW functional. For systems with large van der Waals contributions, this method decreases these errors to 11.6 and 17.5 kJ/mol. Furthermore, this method provides predictions of adsorption energies both for processes dominated by strong covalent or ionic bonding and for those dominated by dispersion forces that are more accurate than those of any current standard DFT functional alone.« less

  5. A highly accurate ab initio potential energy surface for methane.

    PubMed

    Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2016-09-14

    A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

  6. Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

    PubMed

    Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

    2017-02-14

    Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

  7. Energy consumption analysis for the Mars deep space station

    NASA Technical Reports Server (NTRS)

    Hayes, N. V.

    1982-01-01

    Results for the energy consumption analysis at the Mars deep space station are presented. It is shown that the major energy consumers are the 64-Meter antenna building and the operations support building. Verification of the antenna's energy consumption is highly dependent on an accurate knowlege of the tracking operations. The importance of a regular maintenance schedule for the watt hour meters installed at the station is indicated.

  8. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    PubMed

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  9. Sub-micron accurate track navigation method ``Navi'' for the analysis of Nuclear Emulsion

    NASA Astrophysics Data System (ADS)

    Yoshioka, T.; Yoshida, J.; Kodama, K.

    2011-03-01

    Sub-micron accurate track navigation in Nuclear Emulsion is realized by using low energy signals detected by automated Nuclear Emulsion read-out systems. Using those much dense ``noise'', about 104 times larger than the real tracks, the accuracy of the track position navigation reaches to be sub micron only by using the information of a microscope field of view, 200 micron times 200 micron. This method is applied to OPERA analysis in Japan, i.e. support of human eye checks of the candidate tracks, confirmation of neutrino interaction vertexes and to embed missing track segments to the track data read-out by automated systems.

  10. Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

    NASA Astrophysics Data System (ADS)

    Jin, Ye; Yang, Yang; Zhang, Du; Peng, Degao; Yang, Weitao

    2017-10-01

    The optimized effective potential (OEP) that gives accurate Kohn-Sham (KS) orbitals and orbital energies can be obtained from a given reference electron density. These OEP-KS orbitals and orbital energies are used here for calculating electronic excited states with the particle-particle random phase approximation (pp-RPA). Our calculations allow the examination of pp-RPA excitation energies with the exact KS density functional theory (DFT). Various input densities are investigated. Specifically, the excitation energies using the OEP with the electron densities from the coupled-cluster singles and doubles method display the lowest mean absolute error from the reference data for the low-lying excited states. This study probes into the theoretical limit of the pp-RPA excitation energies with the exact KS-DFT orbitals and orbital energies. We believe that higher-order correlation contributions beyond the pp-RPA bare Coulomb kernel are needed in order to achieve even higher accuracy in excitation energy calculations.

  11. Toward accurate prediction of pKa values for internal protein residues: the importance of conformational relaxation and desolvation energy.

    PubMed

    Wallace, Jason A; Wang, Yuhang; Shi, Chuanyin; Pastoor, Kevin J; Nguyen, Bao-Linh; Xia, Kai; Shen, Jana K

    2011-12-01

    Proton uptake or release controls many important biological processes, such as energy transduction, virus replication, and catalysis. Accurate pK(a) prediction informs about proton pathways, thereby revealing detailed acid-base mechanisms. Physics-based methods in the framework of molecular dynamics simulations not only offer pK(a) predictions but also inform about the physical origins of pK(a) shifts and provide details of ionization-induced conformational relaxation and large-scale transitions. One such method is the recently developed continuous constant pH molecular dynamics (CPHMD) method, which has been shown to be an accurate and robust pK(a) prediction tool for naturally occurring titratable residues. To further examine the accuracy and limitations of CPHMD, we blindly predicted the pK(a) values for 87 titratable residues introduced in various hydrophobic regions of staphylococcal nuclease and variants. The predictions gave a root-mean-square deviation of 1.69 pK units from experiment, and there were only two pK(a)'s with errors greater than 3.5 pK units. Analysis of the conformational fluctuation of titrating side-chains in the context of the errors of calculated pK(a) values indicate that explicit treatment of conformational flexibility and the associated dielectric relaxation gives CPHMD a distinct advantage. Analysis of the sources of errors suggests that more accurate pK(a) predictions can be obtained for the most deeply buried residues by improving the accuracy in calculating desolvation energies. Furthermore, it is found that the generalized Born implicit-solvent model underlying the current CPHMD implementation slightly distorts the local conformational environment such that the inclusion of an explicit-solvent representation may offer improvement of accuracy. Copyright © 2011 Wiley-Liss, Inc.

  12. Heating Analysis in Constant-pressure Hydraulic System based on Energy Analysis

    NASA Astrophysics Data System (ADS)

    Wu, Chao; Xu, Cong; Mao, Xuyao; Li, Bin; Hu, Junhua; Liu, Yiou

    2017-12-01

    Hydraulic systems are widely used in industrial applications, but the problem of heating has become an important reason to restrict the promotion of hydraulic technology. The high temperature, will seriously affect the operation of the hydraulic system, even cause stuck and other serious failure. Based on the analysis of the heat damage of the hydraulic system, this paper gives the reasons for this problem, and it is showed by the application that the energy analysis can accurately locate the main reasons for the heating of the hydraulic system, which can give strong practical guidance.

  13. Accurate interlaminar stress recovery from finite element analysis

    NASA Technical Reports Server (NTRS)

    Tessler, Alexander; Riggs, H. Ronald

    1994-01-01

    The accuracy and robustness of a two-dimensional smoothing methodology is examined for the problem of recovering accurate interlaminar shear stress distributions in laminated composite and sandwich plates. The smoothing methodology is based on a variational formulation which combines discrete least-squares and penalty-constraint functionals in a single variational form. The smoothing analysis utilizes optimal strains computed at discrete locations in a finite element analysis. These discrete strain data are smoothed with a smoothing element discretization, producing superior accuracy strains and their first gradients. The approach enables the resulting smooth strain field to be practically C1-continuous throughout the domain of smoothing, exhibiting superconvergent properties of the smoothed quantity. The continuous strain gradients are also obtained directly from the solution. The recovered strain gradients are subsequently employed in the integration o equilibrium equations to obtain accurate interlaminar shear stresses. The problem is a simply-supported rectangular plate under a doubly sinusoidal load. The problem has an exact analytic solution which serves as a measure of goodness of the recovered interlaminar shear stresses. The method has the versatility of being applicable to the analysis of rather general and complex structures built of distinct components and materials, such as found in aircraft design. For these types of structures, the smoothing is achieved with 'patches', each patch covering the domain in which the smoothed quantity is physically continuous.

  14. Highly accurate potential energy surface for the He-H2 dimer

    NASA Astrophysics Data System (ADS)

    Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad

    2013-10-01

    A new highly accurate interaction potential is constructed for the He-H2 van der Waals complex. This potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level and augmented by corrections for higher-order excitations (up to full configuration interaction level) and the diagonal Born-Oppenheimer correction. At the vibrationally averaged H-H bond length of 1.448736 bohrs, the well depth of our potential, 15.870 ± 0.065 K, is nearly 1 K larger than the most accurate previous studies have indicated. In addition to constructing our own three-dimensional potential in the van der Waals region, we present a reparameterization of the Boothroyd-Martin-Peterson potential surface [A. I. Boothroyd, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 119, 3187 (2003)] that is suitable for all configurations of the triatomic system. Finally, we use the newly developed potentials to compute the properties of the lone bound states of 4He-H2 and 3He-H2 and the interaction second virial coefficient of the hydrogen-helium mixture.

  15. Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

    PubMed

    Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

    2017-10-10

    An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

  16. Modeling of capacitor charging dynamics in an energy harvesting system considering accurate electromechanical coupling effects

    NASA Astrophysics Data System (ADS)

    Bagheri, Shahriar; Wu, Nan; Filizadeh, Shaahin

    2018-06-01

    This paper presents an iterative numerical method that accurately models an energy harvesting system charging a capacitor with piezoelectric patches. The constitutive relations of piezoelectric materials connected with an external charging circuit with a diode bridge and capacitors lead to the electromechanical coupling effect and the difficulty of deriving accurate transient mechanical response, as well as the charging progress. The proposed model is built upon the Euler-Bernoulli beam theory and takes into account the electromechanical coupling effects as well as the dynamic process of charging an external storage capacitor. The model is validated through experimental tests on a cantilever beam coated with piezoelectric patches. Several parametric studies are performed and the functionality of the model is verified. The efficiency of power harvesting system can be predicted and tuned considering variations in different design parameters. Such a model can be utilized to design robust and optimal energy harvesting system.

  17. Structural Loads Analysis for Wave Energy Converters

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

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

    2017-06-03

    This study explores and verifies the generalized body-modes method for evaluating the structural loads on a wave energy converter (WEC). Historically, WEC design methodologies have focused primarily on accurately evaluating hydrodynamic loads, while methodologies for evaluating structural loads have yet to be fully considered and incorporated into the WEC design process. As wave energy technologies continue to advance, however, it has become increasingly evident that an accurate evaluation of the structural loads will enable an optimized structural design, as well as the potential utilization of composites and flexible materials, and hence reduce WEC costs. Although there are many computational fluidmore » dynamics, structural analyses and fluid-structure-interaction (FSI) codes available, the application of these codes is typically too computationally intensive to be practical in the early stages of the WEC design process. The generalized body-modes method, however, is a reduced order, linearized, frequency-domain FSI approach, performed in conjunction with the linear hydrodynamic analysis, with computation times that could realistically be incorporated into the WEC design process.« less

  18. Combining energy and Laplacian regularization to accurately retrieve the depth of brain activity of diffuse optical tomographic data

    NASA Astrophysics Data System (ADS)

    Chiarelli, Antonio M.; Maclin, Edward L.; Low, Kathy A.; Mathewson, Kyle E.; Fabiani, Monica; Gratton, Gabriele

    2016-03-01

    Diffuse optical tomography (DOT) provides data about brain function using surface recordings. Despite recent advancements, an unbiased method for estimating the depth of absorption changes and for providing an accurate three-dimensional (3-D) reconstruction remains elusive. DOT involves solving an ill-posed inverse problem, requiring additional criteria for finding unique solutions. The most commonly used criterion is energy minimization (energy constraint). However, as measurements are taken from only one side of the medium (the scalp) and sensitivity is greater at shallow depths, the energy constraint leads to solutions that tend to be small and superficial. To correct for this bias, we combine the energy constraint with another criterion, minimization of spatial derivatives (Laplacian constraint, also used in low resolution electromagnetic tomography, LORETA). Used in isolation, the Laplacian constraint leads to solutions that tend to be large and deep. Using simulated, phantom, and actual brain activation data, we show that combining these two criteria results in accurate (error <2 mm) absorption depth estimates, while maintaining a two-point spatial resolution of <24 mm up to a depth of 30 mm. This indicates that accurate 3-D reconstruction of brain activity up to 30 mm from the scalp can be obtained with DOT.

  19. Accurate Energies and Orbital Description in Semi-Local Kohn-Sham DFT

    NASA Astrophysics Data System (ADS)

    Lindmaa, Alexander; Kuemmel, Stephan; Armiento, Rickard

    2015-03-01

    We present our progress on a scheme in semi-local Kohn-Sham density-functional theory (KS-DFT) for improving the orbital description while still retaining the level of accuracy of the usual semi-local exchange-correlation (xc) functionals. DFT is a widely used tool for first-principles calculations of properties of materials. A given task normally requires a balance of accuracy and computational cost, which is well achieved with semi-local DFT. However, commonly used semi-local xc functionals have important shortcomings which often can be attributed to features of the corresponding xc potential. One shortcoming is an overly delocalized representation of localized orbitals. Recently a semi-local GGA-type xc functional was constructed to address these issues, however, it has the trade-off of lower accuracy of the total energy. We discuss the source of this error in terms of a surplus energy contribution in the functional that needs to be accounted for, and offer a remedy for this issue which formally stays within KS-DFT, and, which does not harshly increase the computational effort. The end result is a scheme that combines accurate total energies (e.g., relaxed geometries) with an improved orbital description (e.g., improved band structure).

  20. Energy Analysis Research | Energy Analysis | NREL

    Science.gov Websites

    innovation through integration. Illustration of NREL energy analysis research, including impact systems analysis integrates all aspects of our capability set to develop future energy system scenarios evaluate and understand the impact of markets, policies, and financing on technology uptake and the impact

  1. Energy Deposition and Escape Fluxes Induced by Energetic Solar Wind Ions and ENAs Precipitating into Mars Atmosphere: Accurate Consideration of Energy Transfer Collisions

    NASA Astrophysics Data System (ADS)

    Kharchenko, V. A.; Lewkow, N.; Gacesa, M.

    2014-12-01

    Formation and evolution of neutral fluxes of atoms and molecules escaping from the Mars atmosphere have been investigated for the sputtering and photo-chemical mechanisms. Energy and momentum transfer in collisions between the atmospheric gas and fast atoms and molecules have been considered using our recently obtained angular and energy dependent cross sections[1]. We have showed that accurate angular dependent collision cross sections are critical for the description of the energy relaxation of precipitating keV energetic ions/ENAs and for computations of altitude profiles of the fast atom and molecule production rates in recoil collisions. Upward and escape fluxes of the secondary energetic He and O atoms and H2, N2, CO and CO2 molecules, induced by precipitating ENAs, have been determined and their non-thermal energy distribution functions have been computed at different altitudes for different solar conditions. Precipitation and energy deposition of the energetic H2O molecules and products of their dissociations into the Mars atmosphere in the Comet C/2013 A1 (Siding Spring) - Mars interaction have been modeled using accurate cross sections. Reflection of precipitating ENAs by the Mars atmosphere has been analyzed in detail. [1] N. Lewkow and V. Kharchenko, "Precipitation of Energetic Neutral Atoms and Escape Fluxes induced from the Mars Atmosphere, ApJ, v.790, p.98 (2014).

  2. Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

    PubMed

    Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

    2011-12-09

    Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Applying conversation analysis to foster accurate reporting in the diet history interview.

    PubMed

    Tapsell, L C; Brenninger, V; Barnard, J

    2000-07-01

    Inaccuracy in reporting dietary intakes is a major problem in managing diet-related disease. There is no single best method of dietary assessment, but the diet history lends itself well to the clinical setting. In many diet histories data are collected orally, so analysis of interviews can provide insights into reporting behaviors. Conversation analysis is a qualitative method that describes the systematic organization of talk between people. Patterns are identified and checked for consistency within and among individual interviews. The aim of this study was to describe consistent ways of reporting diet histories and to identify conversational features of problematic reporting. Diet history interviews from 62 overweight and insulin-resistant adult volunteers (50 women, 12 men) attending an outpatient clinic and 14 healthy volunteers (7 men, 7 women) participating in an energy balance study were audiotaped and transcribed. Conversation analysis identified a remarkably consistent pattern of reporting diet histories and 3 conversational features that indicated problematic reporting: "it depends," denoting variability (least of all at breakfast); "probably," suggesting guesswork (related to portion sizes); and elaborated talk on certain foods, distinguishing sensitive topics (e.g., alcohol, chocolate, butter/margarine, take-out foods) from safe topics. These findings indicate that there are ways in which dietetics practitioners may conduct the diet history interview to foster more accurate reporting.

  4. Free energies from dynamic weighted histogram analysis using unbiased Markov state model.

    PubMed

    Rosta, Edina; Hummer, Gerhard

    2015-01-13

    The weighted histogram analysis method (WHAM) is widely used to obtain accurate free energies from biased molecular simulations. However, WHAM free energies can exhibit significant errors if some of the biasing windows are not fully equilibrated. To account for the lack of full equilibration, we develop the dynamic histogram analysis method (DHAM). DHAM uses a global Markov state model to obtain the free energy along the reaction coordinate. A maximum likelihood estimate of the Markov transition matrix is constructed by joint unbiasing of the transition counts from multiple umbrella-sampling simulations along discretized reaction coordinates. The free energy profile is the stationary distribution of the resulting Markov matrix. For this matrix, we derive an explicit approximation that does not require the usual iterative solution of WHAM. We apply DHAM to model systems, a chemical reaction in water treated using quantum-mechanics/molecular-mechanics (QM/MM) simulations, and the Na(+) ion passage through the membrane-embedded ion channel GLIC. We find that DHAM gives accurate free energies even in cases where WHAM fails. In addition, DHAM provides kinetic information, which we here use to assess the extent of convergence in each of the simulation windows. DHAM may also prove useful in the construction of Markov state models from biased simulations in phase-space regions with otherwise low population.

  5. Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface.

    PubMed

    Liu, Yang; Huang, Yin; Ma, Jianyi; Li, Jun

    2018-02-15

    Collision energy transfer plays an important role in gas phase reaction kinetics and relaxation of excited molecules. However, empirical treatments are generally adopted for the collisional energy transfer in the master equation based approach. In this work, classical trajectory approach is employed to investigate the collision energy transfer dynamics in the C 2 H 2 -Ne system. The entire potential energy surface is described as the sum of the C 2 H 2 potential and interaction potential between C 2 H 2 and Ne. It is highlighted that both parts of the entire potential are highly accurate. In particular, the interaction potential is fit to ∼41 300 configurations determined at the level of CCSD(T)-F12a/cc-pCVTZ-F12 with the counterpoise correction. Collision energy transfer dynamics are then carried out on this benchmark potential and the widely used Lennard-Jones and Buckingham interaction potentials. Energy transfers and related probability densities at different collisional energies are reported and discussed.

  6. Accurate formulas for interaction force and energy in frequency modulation force spectroscopy

    NASA Astrophysics Data System (ADS)

    Sader, John E.; Jarvis, Suzanne P.

    2004-03-01

    Frequency modulation atomic force microscopy utilizes the change in resonant frequency of a cantilever to detect variations in the interaction force between cantilever tip and sample. While a simple relation exists enabling the frequency shift to be determined for a given force law, the required complementary inverse relation does not exist for arbitrary oscillation amplitudes of the cantilever. In this letter we address this problem and present simple yet accurate formulas that enable the interaction force and energy to be determined directly from the measured frequency shift. These formulas are valid for any oscillation amplitude and interaction force, and are therefore of widespread applicability in frequency modulation dynamic force spectroscopy.

  7. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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

    Thompson, Aidan P.; Swiler, Laura P.; Trott, Christian R.

    2015-03-15

    Here, we present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1].more » The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.« less

  8. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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

    Thompson, A.P., E-mail: athomps@sandia.gov; Swiler, L.P., E-mail: lpswile@sandia.gov; Trott, C.R., E-mail: crtrott@sandia.gov

    2015-03-15

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. Themore » SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.« less

  9. Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

    NASA Astrophysics Data System (ADS)

    Thompson, A. P.; Swiler, L. P.; Trott, C. R.; Foiles, S. M.; Tucker, G. J.

    2015-03-01

    We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

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

    PubMed

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

    2015-01-13

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

  11. Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

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

    Fedorov, Dmitry A.; Varganov, Sergey A., E-mail: svarganov@unr.edu; Derevianko, Andrei

    2014-05-14

    We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtainingmore » the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.« less

  12. Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases.

    PubMed

    Sadiq, S Kashif; Wright, David W; Kenway, Owain A; Coveney, Peter V

    2010-05-24

    Accurate calculation of important thermodynamic properties, such as macromolecular binding free energies, is one of the principal goals of molecular dynamics simulations. However, single long simulation frequently produces incorrectly converged quantitative results due to inadequate sampling of conformational space in a feasible wall-clock time. Multiple short (ensemble) simulations have been shown to explore conformational space more effectively than single long simulations, but the two methods have not yet been thermodynamically compared. Here we show that, for end-state binding free energy determination methods, ensemble simulations exhibit significantly enhanced thermodynamic sampling over single long simulations and result in accurate and converged relative binding free energies that are reproducible to within 0.5 kcal/mol. Completely correct ranking is obtained for six HIV-1 protease variants bound to lopinavir with a correlation coefficient of 0.89 and a mean relative deviation from experiment of 0.9 kcal/mol. Multidrug resistance to lopinavir is enthalpically driven and increases through a decrease in the protein-ligand van der Waals interaction, principally due to the V82A/I84V mutation, and an increase in net electrostatic repulsion due to water-mediated disruption of protein-ligand interactions in the catalytic region. Furthermore, we correctly rank, to within 1 kcal/mol of experiment, the substantially increased chemical potency of lopinavir binding to the wild-type protease compared to saquinavir and show that lopinavir takes advantage of a decreased net electrostatic repulsion to confer enhanced binding. Our approach is dependent on the combined use of petascale computing resources and on an automated simulation workflow to attain the required level of sampling and turn around time to obtain the results, which can be as little as three days. This level of performance promotes integration of such methodology with clinical decision support systems for

  13. Dual-energy x-ray image decomposition by independent component analysis

    NASA Astrophysics Data System (ADS)

    Jiang, Yifeng; Jiang, Dazong; Zhang, Feng; Zhang, Dengfu; Lin, Gang

    2001-09-01

    The spatial distributions of bone and soft tissue in human body are separated by independent component analysis (ICA) of dual-energy x-ray images. It is because of the dual energy imaging modelí-s conformity to the ICA model that we can apply this method: (1) the absorption in body is mainly caused by photoelectric absorption and Compton scattering; (2) they take place simultaneously but are mutually independent; and (3) for monochromatic x-ray sources the total attenuation is achieved by linear combination of these two absorption. Compared with the conventional method, the proposed one needs no priori information about the accurate x-ray energy magnitude for imaging, while the results of the separation agree well with the conventional one.

  14. Exergy analysis on industrial boiler energy conservation and emission evaluation applications

    NASA Astrophysics Data System (ADS)

    Li, Henan

    2017-06-01

    Industrial boiler is one of the most energy-consuming equipments in china, the annual consumption of energy accounts for about one-third of the national energy consumption. Industrial boilers in service at present have several severe problems such as small capacity, low efficiency, high energy consumption and causing severe pollution on environment. In recent years, our country in the big scope, long time serious fog weather, with coal-fired industrial boilers is closely related to the regional characteristics of high strength and low emissions [1]. The energy-efficient and emission-reducing of industry boiler is of great significance to improve China’s energy usage efficiency and environmental protection. Difference in thermal equilibrium theory is widely used in boiler design, exergy analysis method is established on the basis of the first law and second law of thermodynamics, by studying the cycle of the effect of energy conversion and utilization, to analyze its influencing factors, to reveal the exergy loss of location, distribution and size, find out the weak links, and a method of mining system of the boiler energy saving potential. Exergy analysis method is used for layer combustion boiler efficiency and pollutant emission characteristics analysis and evaluation, and can more objectively and accurately the energy conserving potential of the mining system of the boiler, find out the weak link of energy consumption, and improve equipment performance to improve the industrial boiler environmental friendliness.

  15. Full long-term design response analysis of a wave energy converter

    DOE PAGES

    Coe, Ryan G.; Michelen, Carlos; Eckert-Gallup, Aubrey; ...

    2017-09-21

    Efficient design of wave energy converters requires an accurate understanding of expected loads and responses during the deployment lifetime of a device. A study has been conducted to better understand best-practices for prediction of design responses in a wave energy converter. A case-study was performed in which a simplified wave energy converter was analyzed to predict several important device design responses. The application and performance of a full long-term analysis, in which numerical simulations were used to predict the device response for a large number of distinct sea states, was studied. Environmental characterization and selection of sea states for thismore » analysis at the intended deployment site were performed using principle-components analysis. The full long-term analysis applied here was shown to be stable when implemented with a relatively low number of sea states and convergent with an increasing number of sea states. As the number of sea states utilized in the analysis was increased, predicted response levels did not change appreciably. Furthermore, uncertainty in the response levels was reduced as more sea states were utilized.« less

  16. Full long-term design response analysis of a wave energy converter

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

    Coe, Ryan G.; Michelen, Carlos; Eckert-Gallup, Aubrey

    Efficient design of wave energy converters requires an accurate understanding of expected loads and responses during the deployment lifetime of a device. A study has been conducted to better understand best-practices for prediction of design responses in a wave energy converter. A case-study was performed in which a simplified wave energy converter was analyzed to predict several important device design responses. The application and performance of a full long-term analysis, in which numerical simulations were used to predict the device response for a large number of distinct sea states, was studied. Environmental characterization and selection of sea states for thismore » analysis at the intended deployment site were performed using principle-components analysis. The full long-term analysis applied here was shown to be stable when implemented with a relatively low number of sea states and convergent with an increasing number of sea states. As the number of sea states utilized in the analysis was increased, predicted response levels did not change appreciably. Furthermore, uncertainty in the response levels was reduced as more sea states were utilized.« less

  17. Communication: An accurate global potential energy surface for the ground electronic state of ozone

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

    Dawes, Richard, E-mail: dawesr@mst.edu, E-mail: hguo@unm.edu; Lolur, Phalgun; Li, Anyang

    We report a new full-dimensional and global potential energy surface (PES) for the O + O{sub 2} → O{sub 3} ozone forming reaction based on explicitly correlated multireference configuration interaction (MRCI-F12) data. It extends our previous [R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011)] dynamically weighted multistate MRCI calculations of the asymptotic region which showed the widely found submerged reef along the minimum energy path to be the spurious result of an avoided crossing with an excited state. A spin-orbit correction was added and the PES tends asymptotically to the recently developed long-rangemore » electrostatic model of Lepers et al. [J. Chem. Phys. 137, 234305 (2012)]. This PES features: (1) excellent equilibrium structural parameters, (2) good agreement with experimental vibrational levels, (3) accurate dissociation energy, and (4) most-notably, a transition region without a spurious reef. The new PES is expected to allow insight into the still unresolved issues surrounding the kinetics, dynamics, and isotope signature of ozone.« less

  18. Current status of accurate prognostic awareness in advanced/terminally ill cancer patients: Systematic review and meta-regression analysis.

    PubMed

    Chen, Chen Hsiu; Kuo, Su Ching; Tang, Siew Tzuh

    2017-05-01

    No systematic meta-analysis is available on the prevalence of cancer patients' accurate prognostic awareness and differences in accurate prognostic awareness by publication year, region, assessment method, and service received. To examine the prevalence of advanced/terminal cancer patients' accurate prognostic awareness and differences in accurate prognostic awareness by publication year, region, assessment method, and service received. Systematic review and meta-analysis. MEDLINE, Embase, The Cochrane Library, CINAHL, and PsycINFO were systematically searched on accurate prognostic awareness in adult patients with advanced/terminal cancer (1990-2014). Pooled prevalences were calculated for accurate prognostic awareness by a random-effects model. Differences in weighted estimates of accurate prognostic awareness were compared by meta-regression. In total, 34 articles were retrieved for systematic review and meta-analysis. At best, only about half of advanced/terminal cancer patients accurately understood their prognosis (49.1%; 95% confidence interval: 42.7%-55.5%; range: 5.4%-85.7%). Accurate prognostic awareness was independent of service received and publication year, but highest in Australia, followed by East Asia, North America, and southern Europe and the United Kingdom (67.7%, 60.7%, 52.8%, and 36.0%, respectively; p = 0.019). Accurate prognostic awareness was higher by clinician assessment than by patient report (63.2% vs 44.5%, p < 0.001). Less than half of advanced/terminal cancer patients accurately understood their prognosis, with significant variations by region and assessment method. Healthcare professionals should thoroughly assess advanced/terminal cancer patients' preferences for prognostic information and engage them in prognostic discussion early in the cancer trajectory, thus facilitating their accurate prognostic awareness and the quality of end-of-life care decision-making.

  19. Accurate double many-body expansion potential energy surface of HS2A2A‧) by scaling the external correlation

    NASA Astrophysics Data System (ADS)

    Lu-Lu, Zhang; Yu-Zhi, Song; Shou-Bao, Gao; Yuan, Zhang; Qing-Tian, Meng

    2016-05-01

    A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol-1. The topographical features of the HS2(A2A‧) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS2(A2A‧) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. Project supported by the National Natural Science Foundation of China (Grant No. 11304185), the Taishan Scholar Project of Shandong Province, China, the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the China Postdoctoral Science Foundation (Grant No. 2014M561957), and the Post-doctoral Innovation Project of Shandong Province, China (Grant No. 201402013).

  20. More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor.

    PubMed

    Shen, Xiaochen; Pan, Yanbo; Liu, Bin; Yang, Jinlong; Zeng, Jie; Peng, Zhenmeng

    2017-05-24

    The reaction mechanism and properties of a catalytic process are primarily determined by the interactions between reacting species and catalysts. However, the interactions are often challenging to be experimentally measured, especially for unstable intermediates. Therefore, it is of significant importance to establish an exact relationship between chemical-catalyst interactions and catalyst parameters, which will allow calculation of these interactions and thus advance their mechanistic understanding. Herein we report the description of adsorption energy on transition metals by considering both ionic bonding and covalent bonding contributions and introduce the work function as one additional responsible parameter. We find that the adsorption energy can be more accurately described using a two-dimensional (2D) polynomial model, which shows a significant improvement compared with the current adsorption energy-d-band center linear correlation. We also demonstrate the utilization of this new 2D polynomial model to calculate oxygen binding energy of different transition metals to help understand their catalytic properties in oxygen reduction reactions.

  1. Energy stable and high-order-accurate finite difference methods on staggered grids

    NASA Astrophysics Data System (ADS)

    O'Reilly, Ossian; Lundquist, Tomas; Dunham, Eric M.; Nordström, Jan

    2017-10-01

    For wave propagation over distances of many wavelengths, high-order finite difference methods on staggered grids are widely used due to their excellent dispersion properties. However, the enforcement of boundary conditions in a stable manner and treatment of interface problems with discontinuous coefficients usually pose many challenges. In this work, we construct a provably stable and high-order-accurate finite difference method on staggered grids that can be applied to a broad class of boundary and interface problems. The staggered grid difference operators are in summation-by-parts form and when combined with a weak enforcement of the boundary conditions, lead to an energy stable method on multiblock grids. The general applicability of the method is demonstrated by simulating an explosive acoustic source, generating waves reflecting against a free surface and material discontinuity.

  2. How accurate are resting energy expenditure prediction equations in obese trauma and burn patients?

    PubMed

    Stucky, Chee-Chee H; Moncure, Michael; Hise, Mary; Gossage, Clint M; Northrop, David

    2008-01-01

    While the prevalence of obesity continues to increase in our society, outdated resting energy expenditure (REE) prediction equations may overpredict energy requirements in obese patients. Accurate feeding is essential since overfeeding has been demonstrated to adversely affect outcomes. The first objective was to compare REE calculated by prediction equations to the measured REE in obese trauma and burn patients. Our hypothesis was that an equation using fat-free mass would give a more accurate prediction. The second objective was to consider the effect of a commonly used injury factor on the predicted REE. A retrospective chart review was performed on 28 patients. REE was measured using indirect calorimetry and compared with the Harris-Benedict and Cunningham equations, and an equation using type II diabetes as a factor. Statistical analyses used were paired t test, +/-95% confidence interval, and the Bland-Altman method. Measured average REE in trauma and burn patients was 21.37 +/- 5.26 and 21.81 +/- 3.35 kcal/kg/d, respectively. Harris-Benedict underpredicted REE in trauma and burn patients to the least extent, while the Cunningham equation underpredicted REE in both populations to the greatest extent. Using an injury factor of 1.2, Cunningham continued to underestimate REE in both populations, while the Harris-Benedict and Diabetic equations overpredicted REE in both populations. The measured average REE is significantly less than current guidelines. This finding suggests that a hypocaloric regimen is worth considering for ICU patients. Also, if an injury factor of 1.2 is incorporated in certain equations, patients may be given too many calories.

  3. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

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

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo

    2016-06-13

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and vanmore » der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.« less

  4. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

    PubMed

    Sun, Jianwei; Remsing, Richard C; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L; Perdew, John P

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  5. Accurate prediction of energy expenditure using a shoe-based activity monitor.

    PubMed

    Sazonova, Nadezhda; Browning, Raymond C; Sazonov, Edward

    2011-07-01

    The aim of this study was to develop and validate a method for predicting energy expenditure (EE) using a footwear-based system with integrated accelerometer and pressure sensors. We developed a footwear-based device with an embedded accelerometer and insole pressure sensors for the prediction of EE. The data from the device can be used to perform accurate recognition of major postures and activities and to estimate EE using the acceleration, pressure, and posture/activity classification information in a branched algorithm without the need for individual calibration. We measured EE via indirect calorimetry as 16 adults (body mass index=19-39 kg·m) performed various low- to moderate-intensity activities and compared measured versus predicted EE using several models based on the acceleration and pressure signals. Inclusion of pressure data resulted in better accuracy of EE prediction during static postures such as sitting and standing. The activity-based branched model that included predictors from accelerometer and pressure sensors (BACC-PS) achieved the lowest error (e.g., root mean squared error (RMSE)=0.69 METs) compared with the accelerometer-only-based branched model BACC (RMSE=0.77 METs) and nonbranched model (RMSE=0.94-0.99 METs). Comparison of EE prediction models using data from both legs versus models using data from a single leg indicates that only one shoe needs to be equipped with sensors. These results suggest that foot acceleration combined with insole pressure measurement, when used in an activity-specific branched model, can accurately estimate the EE associated with common daily postures and activities. The accuracy and unobtrusiveness of a footwear-based device may make it an effective physical activity monitoring tool.

  6. Accurate, Streamlined Analysis of mRNA Translation by Sucrose Gradient Fractionation

    PubMed Central

    Aboulhouda, Soufiane; Di Santo, Rachael; Therizols, Gabriel; Weinberg, David

    2017-01-01

    The efficiency with which proteins are produced from mRNA molecules can vary widely across transcripts, cell types, and cellular states. Methods that accurately assay the translational efficiency of mRNAs are critical to gaining a mechanistic understanding of post-transcriptional gene regulation. One way to measure translational efficiency is to determine the number of ribosomes associated with an mRNA molecule, normalized to the length of the coding sequence. The primary method for this analysis of individual mRNAs is sucrose gradient fractionation, which physically separates mRNAs based on the number of bound ribosomes. Here, we describe a streamlined protocol for accurate analysis of mRNA association with ribosomes. Compared to previous protocols, our method incorporates internal controls and improved buffer conditions that together reduce artifacts caused by non-specific mRNA–ribosome interactions. Moreover, our direct-from-fraction qRT-PCR protocol eliminates the need for RNA purification from gradient fractions, which greatly reduces the amount of hands-on time required and facilitates parallel analysis of multiple conditions or gene targets. Additionally, no phenol waste is generated during the procedure. We initially developed the protocol to investigate the translationally repressed state of the HAC1 mRNA in S. cerevisiae, but we also detail adapted procedures for mammalian cell lines and tissues. PMID:29170751

  7. Determination of renewable energy yield from mixed waste material from the use of novel image analysis methods.

    PubMed

    Wagland, S T; Dudley, R; Naftaly, M; Longhurst, P J

    2013-11-01

    Two novel techniques are presented in this study which together aim to provide a system able to determine the renewable energy potential of mixed waste materials. An image analysis tool was applied to two waste samples prepared using known quantities of source-segregated recyclable materials. The technique was used to determine the composition of the wastes, where through the use of waste component properties the biogenic content of the samples was calculated. The percentage renewable energy determined by image analysis for each sample was accurate to within 5% of the actual values calculated. Microwave-based multiple-point imaging (AutoHarvest) was used to demonstrate the ability of such a technique to determine the moisture content of mixed samples. This proof-of-concept experiment was shown to produce moisture measurement accurate to within 10%. Overall, the image analysis tool was able to determine the renewable energy potential of the mixed samples, and the AutoHarvest should enable the net calorific value calculations through the provision of moisture content measurements. The proposed system is suitable for combustion facilities, and enables the operator to understand the renewable energy potential of the waste prior to combustion. Copyright © 2013 Elsevier Ltd. All rights reserved.

  8. Accurate simulation of backscattering spectra in the presence of sharp resonances

    NASA Astrophysics Data System (ADS)

    Barradas, N. P.; Alves, E.; Jeynes, C.; Tosaki, M.

    2006-06-01

    In elastic backscattering spectrometry, the shape of the observed spectrum due to resonances in the nuclear scattering cross-section is influenced by many factors. If the energy spread of the beam before interaction is larger than the resonance width, then a simple convolution with the energy spread on exit and with the detection system resolution will lead to a calculated spectrum with a resonance much sharper than the observed signal. Also, the yield from a thin layer will not be calculated accurately. We have developed an algorithm for the accurate simulation of backscattering spectra in the presence of sharp resonances. Albeit approximate, the algorithm leads to dramatic improvements in the quality and accuracy of the simulations. It is simple to implement and leads to only small increases of the calculation time, being thus suitable for routine data analysis. We show different experimental examples, including samples with roughness and porosity.

  9. Temperature dependent effective potential method for accurate free energy calculations of solids

    NASA Astrophysics Data System (ADS)

    Hellman, Olle; Steneteg, Peter; Abrikosov, I. A.; Simak, S. I.

    2013-03-01

    We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on ab initio molecular dynamics followed by a mapping onto a model Hamiltonian that describes the lattice dynamics. The formalism and the numerical aspects of the technique are described in detail. A number of practical examples are given, and results are presented, which confirm the usefulness of TDEP within ab initio and classical molecular dynamics frameworks. In particular, we examine from first principles the behavior of force constants upon the dynamical stabilization of the body centered phase of Zr, and show that they become more localized. We also calculate the phase diagram for 4He modeled with the Aziz potential and obtain results which are in favorable agreement both with respect to experiment and established techniques.

  10. Tau-independent Phase Analysis: A Novel Method for Accurately Determining Phase Shifts.

    PubMed

    Tackenberg, Michael C; Jones, Jeff R; Page, Terry L; Hughey, Jacob J

    2018-06-01

    Estimations of period and phase are essential in circadian biology. While many techniques exist for estimating period, comparatively few methods are available for estimating phase. Current approaches to analyzing phase often vary between studies and are sensitive to coincident changes in period and the stage of the circadian cycle at which the stimulus occurs. Here we propose a new technique, tau-independent phase analysis (TIPA), for quantifying phase shifts in multiple types of circadian time-course data. Through comprehensive simulations, we show that TIPA is both more accurate and more precise than the standard actogram approach. TIPA is computationally simple and therefore will enable accurate and reproducible quantification of phase shifts across multiple subfields of chronobiology.

  11. Tools for Accurate and Efficient Analysis of Complex Evolutionary Mechanisms in Microbial Genomes. Final Report

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

    Nakhleh, Luay

    I proposed to develop computationally efficient tools for accurate detection and reconstruction of microbes' complex evolutionary mechanisms, thus enabling rapid and accurate annotation, analysis and understanding of their genomes. To achieve this goal, I proposed to address three aspects. (1) Mathematical modeling. A major challenge facing the accurate detection of HGT is that of distinguishing between these two events on the one hand and other events that have similar "effects." I proposed to develop a novel mathematical approach for distinguishing among these events. Further, I proposed to develop a set of novel optimization criteria for the evolutionary analysis of microbialmore » genomes in the presence of these complex evolutionary events. (2) Algorithm design. In this aspect of the project, I proposed to develop an array of e cient and accurate algorithms for analyzing microbial genomes based on the formulated optimization criteria. Further, I proposed to test the viability of the criteria and the accuracy of the algorithms in an experimental setting using both synthetic as well as biological data. (3) Software development. I proposed the nal outcome to be a suite of software tools which implements the mathematical models as well as the algorithms developed.« less

  12. A versatile phenomenological model for the S-shaped temperature dependence of photoluminescence energy for an accurate determination of the exciton localization energy in bulk and quantum well structures

    NASA Astrophysics Data System (ADS)

    Dixit, V. K.; Porwal, S.; Singh, S. D.; Sharma, T. K.; Ghosh, Sandip; Oak, S. M.

    2014-02-01

    Temperature dependence of the photoluminescence (PL) peak energy of bulk and quantum well (QW) structures is studied by using a new phenomenological model for including the effect of localized states. In general an anomalous S-shaped temperature dependence of the PL peak energy is observed for many materials which is usually associated with the localization of excitons in band-tail states that are formed due to potential fluctuations. Under such conditions, the conventional models of Varshni, Viña and Passler fail to replicate the S-shaped temperature dependence of the PL peak energy and provide inconsistent and unrealistic values of the fitting parameters. The proposed formalism persuasively reproduces the S-shaped temperature dependence of the PL peak energy and provides an accurate determination of the exciton localization energy in bulk and QW structures along with the appropriate values of material parameters. An example of a strained InAs0.38P0.62/InP QW is presented by performing detailed temperature and excitation intensity dependent PL measurements and subsequent in-depth analysis using the proposed model. Versatility of the new formalism is tested on a few other semiconductor materials, e.g. GaN, nanotextured GaN, AlGaN and InGaN, which are known to have a significant contribution from the localized states. A quantitative evaluation of the fractional contribution of the localized states is essential for understanding the temperature dependence of the PL peak energy of bulk and QW well structures having a large contribution of the band-tail states.

  13. Building energy analysis tool

    DOEpatents

    Brackney, Larry; Parker, Andrew; Long, Nicholas; Metzger, Ian; Dean, Jesse; Lisell, Lars

    2016-04-12

    A building energy analysis system includes a building component library configured to store a plurality of building components, a modeling tool configured to access the building component library and create a building model of a building under analysis using building spatial data and using selected building components of the plurality of building components stored in the building component library, a building analysis engine configured to operate the building model and generate a baseline energy model of the building under analysis and further configured to apply one or more energy conservation measures to the baseline energy model in order to generate one or more corresponding optimized energy models, and a recommendation tool configured to assess the one or more optimized energy models against the baseline energy model and generate recommendations for substitute building components or modifications.

  14. PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

    NASA Astrophysics Data System (ADS)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-06-01

    The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

  15. Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

    NASA Astrophysics Data System (ADS)

    Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

    2014-02-01

    The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

  16. A Simple Engineering Analysis of Solar Particle Event High Energy Tails and Their Impact on Vehicle Design

    NASA Technical Reports Server (NTRS)

    Singleterry, Robert C., Jr.; Walker, Steven A.; Clowdsley, Martha S.

    2016-01-01

    The mathematical models for Solar Particle Event (SPE) high energy tails are constructed with several di erent algorithms. Since limited measured data exist above energies around 400 MeV, this paper arbitrarily de nes the high energy tail as any proton with an energy above 400 MeV. In order to better understand the importance of accurately modeling the high energy tail for SPE spectra, the contribution to astronaut whole body e ective dose equivalent of the high energy portions of three di erent SPE models has been evaluated. To ensure completeness of this analysis, simple and complex geometries were used. This analysis showed that the high energy tail of certain SPEs can be relevant to astronaut exposure and hence safety. Therefore, models of high energy tails for SPEs should be well analyzed and based on data if possible.

  17. EnergyPlus Run Time Analysis

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

    Hong, Tianzhen; Buhl, Fred; Haves, Philip

    2008-09-20

    EnergyPlus is a new generation building performance simulation program offering many new modeling capabilities and more accurate performance calculations integrating building components in sub-hourly time steps. However, EnergyPlus runs much slower than the current generation simulation programs. This has become a major barrier to its widespread adoption by the industry. This paper analyzed EnergyPlus run time from comprehensive perspectives to identify key issues and challenges of speeding up EnergyPlus: studying the historical trends of EnergyPlus run time based on the advancement of computers and code improvements to EnergyPlus, comparing EnergyPlus with DOE-2 to understand and quantify the run time differences,more » identifying key simulation settings and model features that have significant impacts on run time, and performing code profiling to identify which EnergyPlus subroutines consume the most amount of run time. This paper provides recommendations to improve EnergyPlus run time from the modeler?s perspective and adequate computing platforms. Suggestions of software code and architecture changes to improve EnergyPlus run time based on the code profiling results are also discussed.« less

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

    PubMed

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

    2009-01-12

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

  19. Body Composition Comparison: Bioelectric Impedance Analysis with Dual-Energy X-Ray Absorptiometry in Adult Athletes

    ERIC Educational Resources Information Center

    Company, Joe; Ball, Stephen

    2010-01-01

    The primary purpose of this study was to investigate the accuracy of the DF50 (ImpediMed Ltd, Eight Mile Plains, Queensland, Australia) bioelectrical impedance analysis device using dual-energy x-ray absorptiometry as the criterion in two groups: endurance athletes and power athletes. The secondary purpose was to develop accurate body fat…

  20. Accurate Critical Stress Intensity Factor Griffith Crack Theory Measurements by Numerical Techniques

    PubMed Central

    Petersen, Richard C.

    2014-01-01

    Critical stress intensity factor (KIc) has been an approximation for fracture toughness using only load-cell measurements. However, artificial man-made cracks several orders of magnitude longer and wider than natural flaws have required a correction factor term (Y) that can be up to about 3 times the recorded experimental value [1-3]. In fact, over 30 years ago a National Academy of Sciences advisory board stated that empirical KIc testing was of serious concern and further requested that an accurate bulk fracture toughness method be found [4]. Now that fracture toughness can be calculated accurately by numerical integration from the load/deflection curve as resilience, work of fracture (WOF) and strain energy release (SIc) [5, 6], KIc appears to be unnecessary. However, the large body of previous KIc experimental test results found in the literature offer the opportunity for continued meta analysis with other more practical and accurate fracture toughness results using energy methods and numerical integration. Therefore, KIc is derived from the classical Griffith Crack Theory [6] to include SIc as a more accurate term for strain energy release rate (𝒢Ic), along with crack surface energy (γ), crack length (a), modulus (E), applied stress (σ), Y, crack-tip plastic zone defect region (rp) and yield strength (σys) that can all be determined from load and deflection data. Polymer matrix discontinuous quartz fiber-reinforced composites to accentuate toughness differences were prepared for flexural mechanical testing comprising of 3 mm fibers at different volume percentages from 0-54.0 vol% and at 28.2 vol% with different fiber lengths from 0.0-6.0 mm. Results provided a new correction factor and regression analyses between several numerical integration fracture toughness test methods to support KIc results. Further, bulk KIc accurate experimental values are compared with empirical test results found in literature. Also, several fracture toughness mechanisms

  1. The Rényi divergence enables accurate and precise cluster analysis for localisation microscopy.

    PubMed

    Staszowska, Adela D; Fox-Roberts, Patrick; Hirvonen, Liisa M; Peddie, Christopher J; Collinson, Lucy M; Jones, Gareth E; Cox, Susan

    2018-06-01

    Clustering analysis is a key technique for quantitatively characterising structures in localisation microscopy images. To build up accurate information about biological structures, it is critical that the quantification is both accurate (close to the ground truth) and precise (has small scatter and is reproducible). Here we describe how the Rényi divergence can be used for cluster radius measurements in localisation microscopy data. We demonstrate that the Rényi divergence can operate with high levels of background and provides results which are more accurate than Ripley's functions, Voronoi tesselation or DBSCAN. Data supporting this research will be made accessible via a web link. Software codes developed for this work can be accessed via http://coxphysics.com/Renyi_divergence_software.zip. Implemented in C ++. Correspondence and requests for materials can be also addressed to the corresponding author. adela.staszowska@gmail.com or susan.cox@kcl.ac.uk. Supplementary data are available at Bioinformatics online.

  2. Well-to-Wheels Analysis of Advanced Fuel/Vehicle Systems: A North American Study of Energy Use, Greenhouse Gas Emissions, and Criteria Pollutant Emissions

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

    Brinkman, Norman; Wang, Michael; Weber, Trudy

    An accurate assessment of future fuel/propulsion system options requires a complete vehicle fuel-cycle analysis, commonly called a well-to-wheels (WTW) analysis. This WTW study analyzes energy use and emissions associated with fuel production (or well-to-tank [WTT]) activities and energy use and emissions associated with vehicle operation (or tank-to-wheels [TTW]) activities.

  3. How accurate are the parametrized correlation energies of the uniform electron gas?

    NASA Astrophysics Data System (ADS)

    Bhattarai, Puskar; Patra, Abhirup; Shahi, Chandra; Perdew, John P.

    2018-05-01

    Density functional approximations to the exchange-correlation energy are designed to be exact for an electron gas of uniform density parameter rs and relative spin polarization ζ , requiring a parametrization of the correlation energy per electron ɛc(rs,ζ ) . We consider three widely used parametrizations [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), 10.1103/PhysRevB.23.5048 or PZ81, S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980), 10.1139/p80-159 or VWN80, and J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), 10.1103/PhysRevB.45.13244 or PW92] that interpolate the quantum Monte Carlo (QMC) correlation energies of Ceperley-Alder [Phys. Rev. Lett. 45, 566 (1980), 10.1103/PhysRevLett.45.566], while extrapolating them to known high-(rs→0 ) and low- (rs→∞ ) density limits. For the physically important range 0.5 ≤rs≤20 , they agree closely with one another, with differences of 0.01 eV (0.5%) or less between the latter two. The density parameter interpolation (DPI), designed to predict these energies by interpolation between the known high- and low-density limits, with almost no other input (and none for ζ =0 ), is also reasonably close, both in its original version and with corrections for ζ ≠0 . Moreover, the DPI and PW92 at rs=0.5 are very close to the high-density expansion. The larger discrepancies with the QMC of Spink et al. [Phys. Rev. B 88, 085121 (2013), 10.1103/PhysRevB.88.085121], of order 0.1 eV (5%) at rs=0.5 , are thus surprising, suggesting that the constraint-based PW92 and VWN80 parametrizations are more accurate than the QMC for rs<2 . For rs>2 , however, the QMC of Spink et al. confirms the dependence upon relative spin polarization predicted by the parametrizations.

  4. Estimating energy expenditure in vascular surgery patients: Are predictive equations accurate enough?

    PubMed

    Suen, J; Thomas, J M; Delaney, C L; Spark, J I; Miller, M D

    2016-12-01

    Malnutrition is prevalent in vascular surgical patients who commonly seek tertiary care at advanced stages of disease. Adjunct nutrition support is therefore pertinent to optimise patient outcomes. To negate consequences related to excessive or suboptimal dietary energy intake, it is essential to accurately determine energy expenditure and subsequent requirements. This study aims to compare resting energy expenditure (REE) measured by indirect calorimetry, a commonly used comparator, to REE estimated by predictive equations (Schofield, Harris-Benedict equations and Miller equation) to determine the most suitable equation for vascular surgery patients. Data were collected from four studies that measured REE in 77 vascular surgery patients. Bland-Altman analyses were conducted to explore agreement. Presence of fixed or proportional bias was assessed by linear regression analyses. In comparison to measured REE, on average REE was overestimated when Schofield (+857 kJ/day), Harris-Benedict (+801 kJ/day) and Miller (+71 kJ/day) equations were used. Wide limits of agreement led to an over or underestimation from 1552 to 1755 kJ. Proportional bias was absent in Schofield (R 2  = 0.005, p = 0.54) and Harris-Benedict equations (R 2  = 0.045, p = 0.06) but was present in the Miller equation (R 2  = 0.210, p < 0.01) even after logarithmic transformation (R 2  = 0.213, p < 0.01). Whilst the Miller equation tended to overestimate resting energy expenditure and was affected by proportional bias, the limits of agreement and mean bias were smaller compared to Schofield and Harris-Benedict equations. This suggested that it is the preferred predictive equation for vascular surgery patients. Future research to refine the Miller equation to improve its overall accuracy will better inform the provision of nutritional support for vascular surgery patients and subsequently improve outcomes. Alternatively, an equation might be developed specifically for use with

  5. Geospatial Analysis | Energy Analysis | NREL

    Science.gov Websites

    products and tools. Image of a triangle divided into sections called Market, Economic, Technical, and Featured Study U.S. Renewable Energy Technical Potentials: A GIS-Based Analysis summarizes the achievable energy generation, or technical potential, of specific renewable energy technologies given system

  6. Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

    NASA Astrophysics Data System (ADS)

    Sahni, V.; Ma, C. Q.

    1980-12-01

    The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

  7. Accurate Monitoring and Fault Detection in Wind Measuring Devices through Wireless Sensor Networks

    PubMed Central

    Khan, Komal Saifullah; Tariq, Muhammad

    2014-01-01

    Many wind energy projects report poor performance as low as 60% of the predicted performance. The reason for this is poor resource assessment and the use of new untested technologies and systems in remote locations. Predictions about the potential of an area for wind energy projects (through simulated models) may vary from the actual potential of the area. Hence, introducing accurate site assessment techniques will lead to accurate predictions of energy production from a particular area. We solve this problem by installing a Wireless Sensor Network (WSN) to periodically analyze the data from anemometers installed in that area. After comparative analysis of the acquired data, the anemometers transmit their readings through a WSN to the sink node for analysis. The sink node uses an iterative algorithm which sequentially detects any faulty anemometer and passes the details of the fault to the central system or main station. We apply the proposed technique in simulation as well as in practical implementation and study its accuracy by comparing the simulation results with experimental results to analyze the variation in the results obtained from both simulation model and implemented model. Simulation results show that the algorithm indicates faulty anemometers with high accuracy and low false alarm rate when as many as 25% of the anemometers become faulty. Experimental analysis shows that anemometers incorporating this solution are better assessed and performance level of implemented projects is increased above 86% of the simulated models. PMID:25421739

  8. Is 50 Hz high enough ECG sampling frequency for accurate HRV analysis?

    PubMed

    Mahdiani, Shadi; Jeyhani, Vala; Peltokangas, Mikko; Vehkaoja, Antti

    2015-01-01

    With the worldwide growth of mobile wireless technologies, healthcare services can be provided at anytime and anywhere. Usage of wearable wireless physiological monitoring system has been extensively increasing during the last decade. These mobile devices can continuously measure e.g. the heart activity and wirelessly transfer the data to the mobile phone of the patient. One of the significant restrictions for these devices is usage of energy, which leads to requiring low sampling rate. This article is presented in order to investigate the lowest adequate sampling frequency of ECG signal, for achieving accurate enough time domain heart rate variability (HRV) parameters. For this purpose the ECG signals originally measured with high 5 kHz sampling rate were down-sampled to simulate the measurement with lower sampling rate. Down-sampling loses information, decreases temporal accuracy, which was then restored by interpolating the signals to their original sampling rates. The HRV parameters obtained from the ECG signals with lower sampling rates were compared. The results represent that even when the sampling rate of ECG signal is equal to 50 Hz, the HRV parameters are almost accurate with a reasonable error.

  9. Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies.

    PubMed

    Zhang, Jun; Dolg, Michael

    2013-07-09

    An efficient way to obtain accurate CCSD and CCSD(T) energies for large systems, i.e., the third-order incremental dual-basis set zero-buffer approach (inc3-db-B0), has been developed and tested. This approach combines the powerful incremental scheme with the dual-basis set method, and along with the new proposed K-means clustering (KM) method and zero-buffer (B0) approximation, can obtain very accurate absolute and relative energies efficiently. We tested the approach for 10 systems of different chemical nature, i.e., intermolecular interactions including hydrogen bonding, dispersion interaction, and halogen bonding; an intramolecular rearrangement reaction; aliphatic and conjugated hydrocarbon chains; three compact covalent molecules; and a water cluster. The results show that the errors for relative energies are <1.94 kJ/mol (or 0.46 kcal/mol), for absolute energies of <0.0026 hartree. By parallelization, our approach can be applied to molecules of more than 30 atoms and more than 100 correlated electrons with high-quality basis set such as cc-pVDZ or cc-pVTZ, saving computational cost by a factor of more than 10-20, compared to traditional implementation. The physical reasons of the success of the inc3-db-B0 approach are also analyzed.

  10. Analysis of energy expenditure in diet-induced obese rats

    PubMed Central

    Assaad, Houssein; Yao, Kang; Tekwe, Carmen D.; Feng, Shuo; Bazer, Fuller W.; Zhou, Lan; Carroll, Raymond J.; Meininger, Cynthia J.; Wu, Guoyao

    2014-01-01

    Development of obesity in animals is affected by energy intake, dietary composition, and metabolism. Useful models for studying this metabolic problem are Sprague-Dawley rats fed low-fat (LF) or high-fat (HF) diets beginning at 28 days of age. Through experimental design, their dietary intakes of energy, protein, vitamins, and minerals per kg body weight (BW) do not differ in order to eliminate confounding factors in data interpretation. The 24-h energy expenditure of rats is measured using indirect calorimetry. A regression model is constructed to accurately predict BW gain based on diet, initial BW gain, and the principal component scores of respiratory quotient and heat production. Time-course data on metabolism (including energy expenditure) are analyzed using a mixed effect model that fits both fixed and random effects. Cluster analysis is employed to classify rats as normal-weight or obese. HF-fed rats are heavier than LF-fed rats, but rates of their heat production per kg non-fat mass do not differ. We conclude that metabolic conversion of dietary lipids into body fat primarily contributes to obesity in HF-fed rats. PMID:24896330

  11. Accurate prediction of cation-π interaction energy using substituent effects.

    PubMed

    Sayyed, Fareed Bhasha; Suresh, Cherumuttathu H

    2012-06-14

    Substituent effects on cation-π interactions have been quantified using a variety of Φ-X···M(+) complexes where Φ, X, and M(+) are the π-system, substituent, and cation, respectively. The cation-π interaction energy, E(M(+)), showed a strong linear correlation with the molecular electrostatic potential (MESP) based measure of the substituent effect, ΔV(min) (the difference between the MESP minimum (V(min)) on the π-region of a substituted system and the corresponding unsubstituted system). This linear relationship is E(M(+)) = C(M(+))(ΔV(min)) + E(M(+))' where C(M(+)) is the reaction constant and E(M(+))' is the cation-π interaction energy of the unsubstituted complex. This relationship is similar to the Hammett equation and its first term yields the substituent contribution of the cation-π interaction energy. Further, a linear correlation between C(M(+))() and E(M(+))()' has been established, which facilitates the prediction of C(M(+)) for unknown cations. Thus, a prediction of E(M(+)) for any Φ-X···M(+) complex is achieved by knowing the values of E(M(+))' and ΔV(min). The generality of the equation is tested for a variety of cations (Li(+), Na(+), K(+), Mg(+), BeCl(+), MgCl(+), CaCl(+), TiCl(3)(+), CrCl(2)(+), NiCl(+), Cu(+), ZnCl(+), NH(4)(+), CH(3)NH(3)(+), N(CH(3))(4)(+), C(NH(2))(3)(+)), substituents (N(CH(3))(2), NH(2), OCH(3), CH(3), OH, H, SCH(3), SH, CCH, F, Cl, COOH, CHO, CF(3), CN, NO(2)), and a large number of π-systems. The tested systems also include multiple substituted π-systems, viz. ethylene, acetylene, hexa-1,3,5-triene, benzene, naphthalene, indole, pyrrole, phenylalanine, tryptophan, tyrosine, azulene, pyrene, [6]-cyclacene, and corannulene and found that E(M)(+) follows the additivity of substituent effects. Further, the substituent effects on cationic sandwich complexes of the type C(6)H(6)···M(+)···C(6)H(5)X have been assessed and found that E(M(+)) can be predicted with 97.7% accuracy using the values of E

  12. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    PubMed

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

  13. Food Photography Is Not an Accurate Measure of Energy Intake in Obese, Pregnant Women.

    PubMed

    Most, Jasper; Vallo, Porsha M; Altazan, Abby D; Gilmore, Linda Anne; Sutton, Elizabeth F; Cain, Loren E; Burton, Jeffrey H; Martin, Corby K; Redman, Leanne M

    2018-04-01

    To improve weight management in pregnant women, there is a need to deliver specific, data-based recommendations on energy intake. This cross-sectional study evaluated the accuracy of an electronic reporting method to measure daily energy intake in pregnant women compared with total daily energy expenditure (TDEE). Twenty-three obese [mean ± SEM body mass index (kg/m2): 36.9 ± 1.3] pregnant women (aged 28.3 ±1.1 y) used a smartphone application to capture images of their food selection and plate waste in free-living conditions for ≥6 d in early (13-16 wk) and late (35-37 wk) pregnancy. Energy intake was evaluated by the smartphone application SmartIntake and compared with simultaneous assessment of TDEE obtained by doubly labeled water. Accuracy was defined as reported energy intake compared with TDEE (percentage of TDEE). Ecological momentary assessment prompts were used to enhance data reporting. Two-one-sided t tests for the 2 methods were used to assess equivalency, which was considered significant when accuracy was >80%. Energy intake reported by the SmartIntake application was 63.4% ± 2.3% of TDEE measured by doubly labeled water (P = 1.00). Energy intake reported as snacks accounted for 17% ± 2% of reported energy intake. Participants who used their own phones compared with participants who used borrowed phones captured more images (P = 0.04) and had higher accuracy (73% ± 3% compared with 60% ± 3% of TDEE; P = 0.01). Reported energy intake as snacks was significantly associated with the accuracy of SmartIntake (P = 0.03). To improve data quality, excluding erroneous days of likely underreporting (<60% TDEE) improved the accuracy of SmartIntake, yet this was not equivalent to TDEE (-22% ± 1% of TDEE; P = 1.00). Energy intake in obese, pregnant women obtained with the use of an electronic reporting method (SmartIntake) does not accurately estimate energy intake compared with doubly labeled water. However, accuracy improves by

  14. Optimal reconstruction of the folding landscape using differential energy surface analysis

    NASA Astrophysics Data System (ADS)

    La Porta, Arthur; Denesyuk, Natalia A.; de Messieres, Michel

    2013-03-01

    In experiments and in simulations, the free energy of a state of a system can be determined from the probability that the state is occupied. However, it is often necessary to impose a biasing potential on the system so that high energy states are sampled with sufficient frequency. The unbiased energy is typically obtained from the data using the weighted histogram analysis method (WHAM). Here we present differential energy surface analysis (DESA), in which the gradient of the energy surface, dE/dx, is extracted from data taken with a series of harmonic biasing potentials. It is shown that DESA produces a maximum likelihood estimate of the folding landscape gradient. DESA is demonstrated by analyzing data from a simulated system as well as data from a single-molecule unfolding experiment in which the end-to-end distance of a DNA hairpin is measured. It is shown that the energy surface obtained from DESA is indistinguishable from the energy surface obtained when WHAM is applied to the same data. Two criteria are defined which indicate whether the DESA results are self-consistent. It is found that these criteria can detect a situation where the energy is not a single-valued function of the measured reaction coordinate. The criteria were found to be satisfied for the experimental data analyzed, confirming that end-to-end distance is a good reaction coordinate for the experimental system. The combination of DESA and the optical trap assay in which a structure is disrupted under harmonic constraint facilitates an extremely accurate measurement of the folding energy surface.

  15. Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2014-01-01

    A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

  16. Accurate protein structure modeling using sparse NMR data and homologous structure information.

    PubMed

    Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

    2012-06-19

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

  17. New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

    PubMed

    Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G

    2013-10-07

    An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

  18. Using machine learning and surface reconstruction to accurately differentiate different trajectories of mood and energy dysregulation in youth.

    PubMed

    Versace, Amelia; Sharma, Vinod; Bertocci, Michele A; Bebko, Genna; Iyengar, Satish; Dwojak, Amanda; Bonar, Lisa; Perlman, Susan B; Schirda, Claudiu; Travis, Michael; Gill, Mary Kay; Diwadkar, Vaibhav A; Sunshine, Jeffrey L; Holland, Scott K; Kowatch, Robert A; Birmaher, Boris; Axelson, David; Frazier, Thomas W; Arnold, L Eugene; Fristad, Mary A; Youngstrom, Eric A; Horwitz, Sarah M; Findling, Robert L; Phillips, Mary L

    2017-01-01

    Difficulty regulating positive mood and energy is a feature that cuts across different pediatric psychiatric disorders. Yet, little is known regarding the neural mechanisms underlying different developmental trajectories of positive mood and energy regulation in youth. Recent studies indicate that machine learning techniques can help elucidate the role of neuroimaging measures in classifying individual subjects by specific symptom trajectory. Cortical thickness measures were extracted in sixty-eight anatomical regions covering the entire brain in 115 participants from the Longitudinal Assessment of Manic Symptoms (LAMS) study and 31 healthy comparison youth (12.5 y/o;-Male/Female = 15/16;-IQ = 104;-Right/Left handedness = 24/5). Using a combination of trajectories analyses, surface reconstruction, and machine learning techniques, the present study aims to identify the extent to which measures of cortical thickness can accurately distinguish youth with higher (n = 18) from those with lower (n = 34) trajectories of manic-like behaviors in a large sample of LAMS youth (n = 115; 13.6 y/o; M/F = 68/47, IQ = 100.1, R/L = 108/7). Machine learning analyses revealed that widespread cortical thickening in portions of the left dorsolateral prefrontal cortex, right inferior and middle temporal gyrus, bilateral precuneus, and bilateral paracentral gyri and cortical thinning in portions of the right dorsolateral prefrontal cortex, left ventrolateral prefrontal cortex, and right parahippocampal gyrus accurately differentiate (Area Under Curve = 0.89;p = 0.03) youth with different (higher vs lower) trajectories of positive mood and energy dysregulation over a period up to 5years, as measured by the Parent General Behavior Inventory-10 Item Mania Scale. Our findings suggest that specific patterns of cortical thickness may reflect transdiagnostic neural mechanisms associated with different temporal trajectories of positive mood and energy dysregulation in youth. This approach has

  19. FAMBE-pH: A Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins

    PubMed Central

    Vorobjev, Yury N.; Vila, Jorge A.

    2009-01-01

    A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; (i) the Poisson equation is solved with an optimized fast adaptive multigrid boundary element (FAMBE) method; (ii) the electrostatic free energies of the ionizable sites are calculated for their neutral and charged states by using a detailed model of atomic charges; (iii) a set of optimal atomic radii is used to define a precise dielectric surface interface; (iv) a multilevel adaptive tessellation of this dielectric surface interface is achieved by using multisized boundary elements; and (v) 1:1 salt effects are included. The equilibrium proton binding/release is calculated with the Tanford–Schellman integral if the proteins contain more than ∼20–25 ionizable groups; for a smaller number of ionizable groups, the ionization partition function is calculated directly. The FAMBE method is tested as a function of pH (FAMBE-pH) with three proteins, namely, bovine pancreatic trypsin inhibitor (BPTI), hen egg white lysozyme (HEWL), and bovine pancreatic ribonuclease A (RNaseA). The results are (a) the FAMBE-pH method reproduces the observed pKa's of the ionizable groups of these proteins within an average absolute value of 0.4 pK units and a maximum error of 1.2 pK units and (b) comparison of the calculated total pH-dependent solvation free energy for BPTI, between the exact calculation of the ionization partition function and the Tanford–Schellman integral method, shows agreement within 1.2 kcal/mol. These results indicate that calculation of total solvation free energies with the FAMBE-pH method can provide an accurate prediction of protein conformational stability at a given fixed pH and, if coupled with molecular mechanics or molecular dynamics methods, can also be used for more realistic studies of protein folding, unfolding, and dynamics

  20. Analysis of the 48Ca neutron skin using a nonlocal dispersive-optical-model self-energy

    NASA Astrophysics Data System (ADS)

    Atkinson, Mack; Mahzoon, Hossein; Dickhoff, Willem; Charity, Robert

    2017-09-01

    A nonlocal dispersive-optical-model (DOM) analysis of the 40Ca and 48Ca nuclei has been implemented. The real and imaginary potentials are constrained by fitting to elastic-scattering data, total and reaction cross sections, energy level information, particle number, and the charge densities of 40Ca and 48Ca, respectively. The nonlocality of these potentials permits a proper dispersive self-energy which accurately describes both positive and negative energy observables. 48Ca is of particular interest because it is doubly magic and has a neutron skin due to the excess of neutrons. The DOM neutron skin radius is found to be rskin = 0.245 , which is larger than most previous calculations. The neutron skin is closely related to the symmetry energy which is a crucial part of the nuclear equation of state. The combined analysis of 40Ca and 48Ca energy densities provides a description of the density dependence of the symmetry energy which is compared with the 48Ca neutron skin. Results for 208Pb will also become available in the near future. NSF.

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

    PubMed

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

    2017-04-11

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

  2. Energy requirements of adult dogs: a meta-analysis.

    PubMed

    Bermingham, Emma N; Thomas, David G; Cave, Nicholas J; Morris, Penelope J; Butterwick, Richard F; German, Alexander J

    2014-01-01

    A meta-analysis was conducted to determine the maintenance energy requirements of adult dogs. Suitable publications were first identified, and then used to generate relationships amongst energy requirements, husbandry, activity level, methodology, sex, neuter status, dog size, and age in healthy adult dogs. Allometric equations for maintenance energy requirements were determined using log-log linear regression. So that the resulting equations could readily be compared with equations reported by the National Research Council, maintenance energy requirements in the current study were determined in kcal/kg(0.75) body weight (BW). Ultimately, the data of 70 treatment groups from 29 publications were used, and mean (± standard deviation) maintenance energy requirements were 142.8±55.3 kcal·kgBW(-0.75)·day(-1). The corresponding allometric equation was 81.5 kcal·kgBW(-0.9)·day(-1) (adjusted R2 = 0.64; 70 treatment groups). Type of husbandry had a significant effect on maintenance energy requirements (P<0.001): requirements were greatest in racing dogs, followed by working dogs and hunting dogs, whilst the energy requirements of pet dogs and kennel dogs were least. Maintenance energy requirements were less in neutered compared with sexually intact dogs (P<0.001), but there was no effect of sex. Further, reported activity level tended to effect the maintenance energy requirement of the dog (P = 0.09). This review suggests that estimating maintenance energy requirements based on BW alone may not be accurate, but that predictions that factor in husbandry, neuter status and, possibly, activity level might be superior. Additionally, more information on the nutrient requirements of older dogs, and those at the extremes of body size (i.e. giant and toy breeds) is needed.

  3. Energy Requirements of Adult Dogs: A Meta-Analysis

    PubMed Central

    Bermingham, Emma N.; Thomas, David G.; Cave, Nicholas J.; Morris, Penelope J.; Butterwick, Richard F.; German, Alexander J.

    2014-01-01

    A meta-analysis was conducted to determine the maintenance energy requirements of adult dogs. Suitable publications were first identified, and then used to generate relationships amongst energy requirements, husbandry, activity level, methodology, sex, neuter status, dog size, and age in healthy adult dogs. Allometric equations for maintenance energy requirements were determined using log-log linear regression. So that the resulting equations could readily be compared with equations reported by the National Research Council, maintenance energy requirements in the current study were determined in kcal/kg0.75 body weight (BW). Ultimately, the data of 70 treatment groups from 29 publications were used, and mean (± standard deviation) maintenance energy requirements were 142.8±55.3 kcal.kgBW−0.75.day−1. The corresponding allometric equation was 81.5 kcal.kgBW−0.93.day−1 (adjusted R2 = 0.64; 70 treatment groups). Type of husbandry had a significant effect on maintenance energy requirements (P<0.001): requirements were greatest in racing dogs, followed by working dogs and hunting dogs, whilst the energy requirements of pet dogs and kennel dogs were least. Maintenance energy requirements were less in neutered compared with sexually intact dogs (P<0.001), but there was no effect of sex. Further, reported activity level tended to effect the maintenance energy requirement of the dog (P = 0.09). This review suggests that estimating maintenance energy requirements based on BW alone may not be accurate, but that predictions that factor in husbandry, neuter status and, possibly, activity level might be superior. Additionally, more information on the nutrient requirements of older dogs, and those at the extremes of body size (i.e. giant and toy breeds) is needed. PMID:25313818

  4. Accurate evaluation and analysis of functional genomics data and methods

    PubMed Central

    Greene, Casey S.; Troyanskaya, Olga G.

    2016-01-01

    The development of technology capable of inexpensively performing large-scale measurements of biological systems has generated a wealth of data. Integrative analysis of these data holds the promise of uncovering gene function, regulation, and, in the longer run, understanding complex disease. However, their analysis has proved very challenging, as it is difficult to quickly and effectively assess the relevance and accuracy of these data for individual biological questions. Here, we identify biases that present challenges for the assessment of functional genomics data and methods. We then discuss evaluation methods that, taken together, begin to address these issues. We also argue that the funding of systematic data-driven experiments and of high-quality curation efforts will further improve evaluation metrics so that they more-accurately assess functional genomics data and methods. Such metrics will allow researchers in the field of functional genomics to continue to answer important biological questions in a data-driven manner. PMID:22268703

  5. Data and Tools | Energy Analysis | NREL

    Science.gov Websites

    and Tools Energy Analysis Data and Tools NREL develops energy analysis data and tools to assess collections. Data Products Technology and Performance Analysis Tools Energy Systems Analysis Tools Economic and Financial Analysis Tools

  6. Statistical Energy Analysis (SEA) and Energy Finite Element Analysis (EFEA) Predictions for a Floor-Equipped Composite Cylinder

    NASA Technical Reports Server (NTRS)

    Grosveld, Ferdinand W.; Schiller, Noah H.; Cabell, Randolph H.

    2011-01-01

    Comet Enflow is a commercially available, high frequency vibroacoustic analysis software founded on Energy Finite Element Analysis (EFEA) and Energy Boundary Element Analysis (EBEA). Energy Finite Element Analysis (EFEA) was validated on a floor-equipped composite cylinder by comparing EFEA vibroacoustic response predictions with Statistical Energy Analysis (SEA) and experimental results. Statistical Energy Analysis (SEA) predictions were made using the commercial software program VA One 2009 from ESI Group. The frequency region of interest for this study covers the one-third octave bands with center frequencies from 100 Hz to 4000 Hz.

  7. A thermal, thermoelastic, and wear analysis of high-energy disk brakes

    NASA Technical Reports Server (NTRS)

    Kennedy, F. E., Jr.; Wu, J. J.; Ling, F. F.

    1974-01-01

    A thermomechanical investigation of the sliding contact problem encountered in high-energy disk brakes is described. The analysis includes a modelling, using the finite element method of the thermoelastic instabilities that cause transient changes in contact area to occur on the friction surface. In order to include the effect of wear at the contact surface, a wear criterion is proposed that results in the prediction of wear rates for disk brakes that are quite close to experimentally determined wear rates. The thermal analysis shows that the transient temperature distribution in a disk brake assembly can be determined more accurately by use of this thermomechanical analysis than by a more conventional analysis that assumes constant contact conditions. It also shows that lower, more desirable, temperatures in disk brakes can be attained by increasing the volume, the thermal conductivity, and, especially, the heat capacity of the brake components.

  8. Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

    PubMed

    Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

    2018-05-09

    A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

  9. Accurate double many-body expansion potential energy surface for the 2(1)A' state of N2O.

    PubMed

    Li, Jing; Varandas, António J C

    2014-08-28

    An accurate double many-body expansion potential energy surface is reported for the 2(1)A' state of N2O. The new double many-body expansion (DMBE) form has been fitted to a wealth of ab initio points that have been calculated at the multi-reference configuration interaction level using the full-valence-complete-active-space wave function as reference and the cc-pVQZ basis set, and subsequently corrected semiempirically via double many-body expansion-scaled external correlation method to extrapolate the calculated energies to the limit of a complete basis set and, most importantly, the limit of an infinite configuration interaction expansion. The topographical features of the novel potential energy surface are then examined in detail and compared with corresponding attributes of other potential functions available in the literature. Exploratory trajectories have also been run on this DMBE form with the quasiclassical trajectory method, with the thermal rate constant so determined at room temperature significantly enhancing agreement with experimental data.

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

    NASA Astrophysics Data System (ADS)

    Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

    2017-12-01

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

  11. Accurate radiation temperature and chemical potential from quantitative photoluminescence analysis of hot carrier populations.

    PubMed

    Gibelli, François; Lombez, Laurent; Guillemoles, Jean-François

    2017-02-15

    In order to characterize hot carrier populations in semiconductors, photoluminescence measurement is a convenient tool, enabling us to probe the carrier thermodynamical properties in a contactless way. However, the analysis of the photoluminescence spectra is based on some assumptions which will be discussed in this work. We especially emphasize the importance of the variation of the material absorptivity that should be considered to access accurate thermodynamical properties of the carriers, especially by varying the excitation power. The proposed method enables us to obtain more accurate results of thermodynamical properties by taking into account a rigorous physical description and finds direct application in investigating hot carrier solar cells, which are an adequate concept for achieving high conversion efficiencies with a relatively simple device architecture.

  12. The Calculation of Accurate Metal-Ligand Bond Energies

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W.; Partridge, Harry, III; Ricca, Alessandra; Arnold, James O. (Technical Monitor)

    1997-01-01

    The optimization of the geometry and calculation of zero-point energies are carried out at the B3LYP level of theory. The bond energies are determined at this level, as well as at the CCSD(T) level using very large basis sets. The successive OH bond energies to the first row transition metal cations are reported. For most systems there has been an experimental determination of the first OH. In general, the CCSD(T) values are in good agreement with experiment. The bonding changes from mostly covalent for the early metals to mostly electrostatic for the late transition metal systems.

  13. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    NASA Astrophysics Data System (ADS)

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  14. World energy resources

    NASA Astrophysics Data System (ADS)

    Clerici, A.; Alimonti, G.

    2015-08-01

    As energy is the main "fuel" for social and economic development and since energy-related activities have significant environmental impacts, it is important for decision-makers to have access to reliable and accurate data in an user-friendly format. The World Energy Council (WEC) has for decades been a pioneer in the field of energy resources and every three years publishes its flagship report Survey of Energy Resources. A commented analysis in the light of latest data summarized in such a report, World Energy Resources (WER) 2013, is presented together with the evolution of the world energy resources over the last twenty years.

  15. Are EMS call volume predictions based on demand pattern analysis accurate?

    PubMed

    Brown, Lawrence H; Lerner, E Brooke; Larmon, Baxter; LeGassick, Todd; Taigman, Michael

    2007-01-01

    Most EMS systems determine the number of crews they will deploy in their communities and when those crews will be scheduled based on anticipated call volumes. Many systems use historical data to calculate their anticipated call volumes, a method of prediction known as demand pattern analysis. To evaluate the accuracy of call volume predictions calculated using demand pattern analysis. Seven EMS systems provided 73 consecutive weeks of hourly call volume data. The first 20 weeks of data were used to calculate three common demand pattern analysis constructs for call volume prediction: average peak demand (AP), smoothed average peak demand (SAP), and 90th percentile rank (90%R). The 21st week served as a buffer. Actual call volumes in the last 52 weeks were then compared to the predicted call volumes by using descriptive statistics. There were 61,152 hourly observations in the test period. All three constructs accurately predicted peaks and troughs in call volume but not exact call volume. Predictions were accurate (+/-1 call) 13% of the time using AP, 10% using SAP, and 19% using 90%R. Call volumes were overestimated 83% of the time using AP, 86% using SAP, and 74% using 90%R. When call volumes were overestimated, predictions exceeded actual call volume by a median (Interquartile range) of 4 (2-6) calls for AP, 4 (2-6) for SAP, and 3 (2-5) for 90%R. Call volumes were underestimated 4% of time using AP, 4% using SAP, and 7% using 90%R predictions. When call volumes were underestimated, call volumes exceeded predictions by a median (Interquartile range; maximum under estimation) of 1 (1-2; 18) call for AP, 1 (1-2; 18) for SAP, and 2 (1-3; 20) for 90%R. Results did not vary between systems. Generally, demand pattern analysis estimated or overestimated call volume, making it a reasonable predictor for ambulance staffing patterns. However, it did underestimate call volume between 4% and 7% of the time. Communities need to determine if these rates of over

  16. Accurate analysis and visualization of cardiac (11)C-PIB uptake in amyloidosis with semiautomatic software.

    PubMed

    Kero, Tanja; Lindsjö, Lars; Sörensen, Jens; Lubberink, Mark

    2016-08-01

    (11)C-PIB PET is a promising non-invasive diagnostic tool for cardiac amyloidosis. Semiautomatic analysis of PET data is now available but it is not known how accurate these methods are for amyloid imaging. The aim of this study was to evaluate the feasibility of one semiautomatic software tool for analysis and visualization of (11)C-PIB left ventricular retention index (RI) in cardiac amyloidosis. Patients with systemic amyloidosis and cardiac involvement (n = 10) and healthy controls (n = 5) were investigated with dynamic (11)C-PIB PET. Two observers analyzed the PET studies with semiautomatic software to calculate the left ventricular RI of (11)C-PIB and to create parametric images. The mean RI at 15-25 min from the semiautomatic analysis was compared with RI based on manual analysis and showed comparable values (0.056 vs 0.054 min(-1) for amyloidosis patients and 0.024 vs 0.025 min(-1) in healthy controls; P = .78) and the correlation was excellent (r = 0.98). Inter-reader reproducibility also was excellent (intraclass correlation coefficient, ICC > 0.98). Parametric polarmaps and histograms made visual separation of amyloidosis patients and healthy controls fast and simple. Accurate semiautomatic analysis of cardiac (11)C-PIB RI in amyloidosis patients is feasible. Parametric polarmaps and histograms make visual interpretation fast and simple.

  17. Highly accurate apparatus for electrochemical characterization of the felt electrodes used in redox flow batteries

    NASA Astrophysics Data System (ADS)

    Park, Jong Ho; Park, Jung Jin; Park, O. Ok; Jin, Chang-Soo; Yang, Jung Hoon

    2016-04-01

    Because of the rise in renewable energy use, the redox flow battery (RFB) has attracted extensive attention as an energy storage system. Thus, many studies have focused on improving the performance of the felt electrodes used in RFBs. However, existing analysis cells are unsuitable for characterizing felt electrodes because of their complex 3-dimensional structure. Analysis is also greatly affected by the measurement conditions, viz. compression ratio, contact area, and contact strength between the felt and current collector. To address the growing need for practical analytical apparatus, we report a new analysis cell for accurate electrochemical characterization of felt electrodes under various conditions, and compare it with previous ones. In this cell, the measurement conditions can be exhaustively controlled with a compression supporter. The cell showed excellent reproducibility in cyclic voltammetry analysis and the results agreed well with actual RFB charge-discharge performance.

  18. Development of Next Generation Energy Audit Protocols for the Rapid and Advanced Analysis of Building Energy Use

    NASA Astrophysics Data System (ADS)

    Hartley, Christopher Ahlvin

    Current building energy auditing techniques are outdated and lack targeted, actionable information. These analyses only use one year's worth of monthly electricity and gas bills to define energy conservation and efficiency measures. These limited data sets cannot provide robust, directed energy reduction recommendations. The need is apparent for an overhaul of existing energy audit protocols to utilize all data that is available from the building's utility provider, installed energy management system (EMS), and sub-metering devices. This thesis analyzed the current state-of-the-art in energy audits, generated a next generation energy audit protocol, and conducted both audits types on four case study buildings to find out what additional information can be obtained from additional data sources and increased data gathering resolutions. Energy data from each case study building were collected using a variety of means including utility meters, whole building energy meters, EMS systems, and sub-metering devices. In addition to conducting an energy analysis for each case study building using the current and next generation energy audit protocols, two building energy models were created using the programs eQuest and EnergyPlus. The current and next generation energy audit protocol results were compared to one another upon completion. The results show that using the current audit protocols, only variations in season are apparent. Results from the developed next generation energy audit protocols show that in addition to seasonal variations, building heating, ventilation and air conditioning (HVAC) schedules, occupancy schedules, baseline and peak energy demand levels, and malfunctioning equipment can be found. This new protocol may also be used to quickly generate accurate building models because of the increased resolution that yields scheduling information. The developed next generation energy auditing protocol is scalable and can work for many building types across the

  19. Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

    USGS Publications Warehouse

    Lee, M.W.; Meuwly, M.

    2013-01-01

    The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.

  20. Time-Accurate Simulations and Acoustic Analysis of Slat Free-Shear Layer

    NASA Technical Reports Server (NTRS)

    Khorrami, Mehdi R.; Singer, Bart A.; Berkman, Mert E.

    2001-01-01

    A detailed computational aeroacoustic analysis of a high-lift flow field is performed. Time-accurate Reynolds Averaged Navier-Stokes (RANS) computations simulate the free shear layer that originates from the slat cusp. Both unforced and forced cases are studied. Preliminary results show that the shear layer is a good amplifier of disturbances in the low to mid-frequency range. The Ffowcs-Williams and Hawkings equation is solved to determine the acoustic field using the unsteady flow data from the RANS calculations. The noise radiated from the excited shear layer has a spectral shape qualitatively similar to that obtained from measurements in a corresponding experimental study of the high-lift system.

  1. Levelized Cost of Energy Calculator | Energy Analysis | NREL

    Science.gov Websites

    Levelized Cost of Energy Calculator Levelized Cost of Energy Calculator Transparent Cost Database Button The levelized cost of energy (LCOE) calculator provides a simple calculator for both utility-scale need to be included for a thorough analysis. To estimate simple cost of energy, use the slider controls

  2. Use of asymptotic analysis of the large activation-energy limit to compare graphical methods of treating thermogravimetry data

    Treesearch

    A. Broido; F.A. Williams

    1973-01-01

    An earIier numerical analysis showed that the second approximate method of Horotitz and Metzger can be rendered exceedingly accurate for reduction of thermo-gravimetry data. It is demonstrated here that this result can be justified on the basis of an asymptotic expansion with a nondimensional activation energy as the large parameter. The order of magnitude of the error...

  3. Building Energy Monitoring and Analysis

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

    Hong, Tianzhen; Feng, Wei; Lu, Alison

    This project aimed to develop a standard methodology for building energy data definition, collection, presentation, and analysis; apply the developed methods to a standardized energy monitoring platform, including hardware and software, to collect and analyze building energy use data; and compile offline statistical data and online real-time data in both countries for fully understanding the current status of building energy use. This helps decode the driving forces behind the discrepancy of building energy use between the two countries; identify gaps and deficiencies of current building energy monitoring, data collection, and analysis; and create knowledge and tools to collect and analyzemore » good building energy data to provide valuable and actionable information for key stakeholders.« less

  4. Accurate force field for molybdenum by machine learning large materials data

    NASA Astrophysics Data System (ADS)

    Chen, Chi; Deng, Zhi; Tran, Richard; Tang, Hanmei; Chu, Iek-Heng; Ong, Shyue Ping

    2017-09-01

    In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces, and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large and long-time scale simulations.

  5. Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

    PubMed Central

    2017-01-01

    Developing ab initio approaches able to provide accurate excited-state energies at a reasonable computational cost is one of the biggest challenges in theoretical chemistry. In that framework, the Bethe–Salpeter equation approach, combined with the GW exchange-correlation self-energy, which maintains the same scaling with system size as TD-DFT, has recently been the focus of a rapidly increasing number of applications in molecular chemistry. Using a recently proposed set encompassing excitation energies of many kinds [J. Phys. Chem. Lett.2016, 7, 586–591], we investigate here the performances of BSE/GW. We compare these results to CASPT2, EOM-CCSD, and TD-DFT data and show that BSE/GW provides an accuracy comparable to the two wave function methods. It is particularly remarkable that the BSE/GW is equally efficient for valence, Rydberg, and charge-transfer excitations. In contrast, it provides a poor description of triplet excited states, for which EOM-CCSD and CASPT2 clearly outperform BSE/GW. This contribution therefore supports the use of the Bethe–Salpeter approach for spin-conserving transitions. PMID:28301726

  6. Energy-Systems Economic Analysis

    NASA Technical Reports Server (NTRS)

    Doane, J.; Slonski, M. L.; Borden, C. S.

    1982-01-01

    Energy Systems Economic Analysis (ESEA) program is flexible analytical tool for rank ordering of alternative energy systems. Basic ESEA approach derives an estimate of those costs incurred as result of purchasing, installing and operating an energy system. These costs, suitably aggregated into yearly costs over lifetime of system, are divided by expected yearly energy output to determine busbar energy costs. ESEA, developed in 1979, is written in FORTRAN IV for batch execution.

  7. Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.

    PubMed

    Stelzl, Lukas S; Kells, Adam; Rosta, Edina; Hummer, Gerhard

    2017-12-12

    We present an algorithm to calculate free energies and rates from molecular simulations on biased potential energy surfaces. As input, it uses the accumulated times spent in each state or bin of a histogram and counts of transitions between them. Optimal unbiased equilibrium free energies for each of the states/bins are then obtained by maximizing the likelihood of a master equation (i.e., first-order kinetic rate model). The resulting free energies also determine the optimal rate coefficients for transitions between the states or bins on the biased potentials. Unbiased rates can be estimated, e.g., by imposing a linear free energy condition in the likelihood maximization. The resulting "dynamic histogram analysis method extended to detailed balance" (DHAMed) builds on the DHAM method. It is also closely related to the transition-based reweighting analysis method (TRAM) and the discrete TRAM (dTRAM). However, in the continuous-time formulation of DHAMed, the detailed balance constraints are more easily accounted for, resulting in compact expressions amenable to efficient numerical treatment. DHAMed produces accurate free energies in cases where the common weighted-histogram analysis method (WHAM) for umbrella sampling fails because of slow dynamics within the windows. Even in the limit of completely uncorrelated data, where WHAM is optimal in the maximum-likelihood sense, DHAMed results are nearly indistinguishable. We illustrate DHAMed with applications to ion channel conduction, RNA duplex formation, α-helix folding, and rate calculations from accelerated molecular dynamics. DHAMed can also be used to construct Markov state models from biased or replica-exchange molecular dynamics simulations. By using binless WHAM formulated as a numerical minimization problem, the bias factors for the individual states can be determined efficiently in a preprocessing step and, if needed, optimized globally afterward.

  8. Energy-Water System Solutions | Energy Analysis | NREL

    Science.gov Websites

    simultaneously. Example Projects Energy, water, and renewable opportunities assessment at Bagram Air Force Base opportunity to plan integrated infrastructure. Example Projects Identification of critical water and campus-level opportunities. Example Projects Net Zero Energy-Water-Waste analysis for Fort Carson Net

  9. NUMERICAL ANALYSIS TECHNIQUE USING THE STATISTICAL ENERGY ANALYSIS METHOD CONCERNING THE BLASTING NOISE REDUCTION BY THE SOUND INSULATION DOOR USED IN TUNNEL CONSTRUCTIONS

    NASA Astrophysics Data System (ADS)

    Ishida, Shigeki; Mori, Atsuo; Shinji, Masato

    The main method to reduce the blasting charge noise which occurs in a tunnel under construction is to install the sound insulation door in the tunnel. However, the numerical analysis technique to predict the accurate effect of the transmission loss in the sound insulation door is not established. In this study, we measured the blasting charge noise and the vibration of the sound insulation door in the tunnel with the blasting charge, and performed analysis and modified acoustic feature. In addition, we reproduced the noise reduction effect of the sound insulation door by statistical energy analysis method and confirmed that numerical simulation is possible by this procedure.

  10. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

    Zhang, Du; Yang, Weitao

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

  11. Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

    DOE PAGES

    Zhang, Du; Yang, Weitao

    2016-10-13

    An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

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

    PubMed

    Wasim, Fatima; Mahmood, Tariq; Ayub, Khurshid

    2016-07-28

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

  13. Direct reconstruction of dark energy.

    PubMed

    Clarkson, Chris; Zunckel, Caroline

    2010-05-28

    An important issue in cosmology is reconstructing the effective dark energy equation of state directly from observations. With so few physically motivated models, future dark energy studies cannot only be based on constraining a dark energy parameter space. We present a new nonparametric method which can accurately reconstruct a wide variety of dark energy behavior with no prior assumptions about it. It is simple, quick and relatively accurate, and involves no expensive explorations of parameter space. The technique uses principal component analysis and a combination of information criteria to identify real features in the data, and tailors the fitting functions to pick up trends and smooth over noise. We find that we can constrain a large variety of w(z) models to within 10%-20% at redshifts z≲1 using just SNAP-quality data.

  14. Clean Energy Manufacturing Analysis Center (CEMAC)

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

    2015-12-01

    The U.S. Department of Energy's Clean Energy Manufacturing Analysis Center (CEMAC) provides objective analysis and up-to-date data on global supply chains and manufacturing of clean energy technologies. Policymakers and industry leaders seek CEMAC insights to inform choices to promote economic growth and the transition to a clean energy economy.

  15. Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

    NASA Astrophysics Data System (ADS)

    Chipot, Christophe; Rozanska, Xavier; Dixit, Surjit B.

    2005-11-01

    The usefulness of free-energy calculations in non-academic environments, in general, and in the pharmaceutical industry, in particular, is a long-time debated issue, often considered from the angle of cost/performance criteria. In the context of the rational drug design of low-affinity, non-peptide inhibitors to the SH2 domain of the pp60src tyrosine kinase, the continuing difficulties encountered in an attempt to obtain accurate free-energy estimates are addressed. free-energy calculations can provide a convincing answer, assuming that two key-requirements are fulfilled: (i) thorough sampling of the configurational space is necessary to minimize the statistical error, hence raising the question: to which extent can we sacrifice the computational effort, yet without jeopardizing the precision of the free-energy calculation? (ii) the sensitivity of binding free-energies to the parameters utilized imposes an appropriate parametrization of the potential energy function, especially for non-peptide molecules that are usually poorly described by multipurpose macromolecular force fields. Employing the free-energy perturbation method, accurate ranking, within ±0.7 kcal/mol, is obtained in the case of four non-peptide mimes of a sequence recognized by the pp60src SH2 domain.

  16. Energy and economic analysis of the carbon dioxide capture installation with the use of monoethanolamine and ammonia

    NASA Astrophysics Data System (ADS)

    Bochon, Krzysztof; Chmielniak, Tadeusz

    2015-03-01

    In the study an accurate energy and economic analysis of the carbon capture installation was carried out. Chemical absorption with the use of monoethanolamine (MEA) and ammonia was adopted as the technology of carbon dioxide (CO2) capture from flue gases. The energy analysis was performed using a commercial software package to analyze the chemical processes. In the case of MEA, the demand for regeneration heat was about 3.5 MJ/kg of CO2, whereas for ammonia it totalled 2 MJ/kg CO2. The economic analysis was based on the net present value (NPV) method. The limit price for CO2 emissions allowances at which the investment project becomes profitable (NPV = 0) was more than 160 PLN/Mg for MEA and less than 150 PLN/Mg for ammonia. A sensitivity analysis was also carried out to determine the limit price of CO2 emissions allowances depending on electricity generation costs at different values of investment expenditures.

  17. No galaxy left behind: accurate measurements with the faintest objects in the Dark Energy Survey

    NASA Astrophysics Data System (ADS)

    Suchyta, E.; Huff, E. M.; Aleksić, J.; Melchior, P.; Jouvel, S.; MacCrann, N.; Ross, A. J.; Crocce, M.; Gaztanaga, E.; Honscheid, K.; Leistedt, B.; Peiris, H. V.; Rykoff, E. S.; Sheldon, E.; Abbott, T.; Abdalla, F. B.; Allam, S.; Banerji, M.; Benoit-Lévy, A.; Bertin, E.; Brooks, D.; Burke, D. L.; Carnero Rosell, A.; Carrasco Kind, M.; Carretero, J.; Cunha, C. E.; D'Andrea, C. B.; da Costa, L. N.; DePoy, D. L.; Desai, S.; Diehl, H. T.; Dietrich, J. P.; Doel, P.; Eifler, T. F.; Estrada, J.; Evrard, A. E.; Flaugher, B.; Fosalba, P.; Frieman, J.; Gerdes, D. W.; Gruen, D.; Gruendl, R. A.; James, D. J.; Jarvis, M.; Kuehn, K.; Kuropatkin, N.; Lahav, O.; Lima, M.; Maia, M. A. G.; March, M.; Marshall, J. L.; Miller, C. J.; Miquel, R.; Neilsen, E.; Nichol, R. C.; Nord, B.; Ogando, R.; Percival, W. J.; Reil, K.; Roodman, A.; Sako, M.; Sanchez, E.; Scarpine, V.; Sevilla-Noarbe, I.; Smith, R. C.; Soares-Santos, M.; Sobreira, F.; Swanson, M. E. C.; Tarle, G.; Thaler, J.; Thomas, D.; Vikram, V.; Walker, A. R.; Wechsler, R. H.; Zhang, Y.; DES Collaboration

    2016-03-01

    Accurate statistical measurement with large imaging surveys has traditionally required throwing away a sizable fraction of the data. This is because most measurements have relied on selecting nearly complete samples, where variations in the composition of the galaxy population with seeing, depth, or other survey characteristics are small. We introduce a new measurement method that aims to minimize this wastage, allowing precision measurement for any class of detectable stars or galaxies. We have implemented our proposal in BALROG, software which embeds fake objects in real imaging to accurately characterize measurement biases. We demonstrate this technique with an angular clustering measurement using Dark Energy Survey (DES) data. We first show that recovery of our injected galaxies depends on a variety of survey characteristics in the same way as the real data. We then construct a flux-limited sample of the faintest galaxies in DES, chosen specifically for their sensitivity to depth and seeing variations. Using the synthetic galaxies as randoms in the Landy-Szalay estimator suppresses the effects of variable survey selection by at least two orders of magnitude. With this correction, our measured angular clustering is found to be in excellent agreement with that of a matched sample from much deeper, higher resolution space-based Cosmological Evolution Survey (COSMOS) imaging; over angular scales of 0.004° < θ < 0.2°, we find a best-fitting scaling amplitude between the DES and COSMOS measurements of 1.00 ± 0.09. We expect this methodology to be broadly useful for extending measurements' statistical reach in a variety of upcoming imaging surveys.

  18. Fast and accurate focusing analysis of large photon sieve using pinhole ring diffraction model.

    PubMed

    Liu, Tao; Zhang, Xin; Wang, Lingjie; Wu, Yanxiong; Zhang, Jizhen; Qu, Hemeng

    2015-06-10

    In this paper, we developed a pinhole ring diffraction model for the focusing analysis of a large photon sieve. Instead of analyzing individual pinholes, we discuss the focusing of all of the pinholes in a single ring. An explicit equation for the diffracted field of individual pinhole ring has been proposed. We investigated the validity range of this generalized model and analytically describe the sufficient conditions for the validity of this pinhole ring diffraction model. A practical example and investigation reveals the high accuracy of the pinhole ring diffraction model. This simulation method could be used for fast and accurate focusing analysis of a large photon sieve.

  19. 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.

  20. Accurate prediction of bond dissociation energies of large n-alkanes using ONIOM-CCSD(T)/CBS methods

    NASA Astrophysics Data System (ADS)

    Wu, Junjun; Ning, Hongbo; Ma, Liuhao; Ren, Wei

    2018-05-01

    Accurate determination of the bond dissociation energies (BDEs) of large alkanes is desirable but practically impossible due to the expensive cost of high-level ab initio methods. We developed a two-layer ONIOM-CCSD(T)/CBS method which treats the high layer with CCSD(T) method and the low layer with DFT method, respectively. The accuracy of this method was validated by comparing the calculated BDEs of n-hexane with that obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. On this basis, the C-C BDEs of C6-C20 n-alkanes were calculated systematically using the ONIOM [CCSD(T)/CBS(D-T):M06-2x/6-311++G(d,p)] method, showing a good agreement with the data available in the literature.

  1. Evaluation of automated threshold selection methods for accurately sizing microscopic fluorescent cells by image analysis.

    PubMed Central

    Sieracki, M E; Reichenbach, S E; Webb, K L

    1989-01-01

    The accurate measurement of bacterial and protistan cell biomass is necessary for understanding their population and trophic dynamics in nature. Direct measurement of fluorescently stained cells is often the method of choice. The tedium of making such measurements visually on the large numbers of cells required has prompted the use of automatic image analysis for this purpose. Accurate measurements by image analysis require an accurate, reliable method of segmenting the image, that is, distinguishing the brightly fluorescing cells from a dark background. This is commonly done by visually choosing a threshold intensity value which most closely coincides with the outline of the cells as perceived by the operator. Ideally, an automated method based on the cell image characteristics should be used. Since the optical nature of edges in images of light-emitting, microscopic fluorescent objects is different from that of images generated by transmitted or reflected light, it seemed that automatic segmentation of such images may require special considerations. We tested nine automated threshold selection methods using standard fluorescent microspheres ranging in size and fluorescence intensity and fluorochrome-stained samples of cells from cultures of cyanobacteria, flagellates, and ciliates. The methods included several variations based on the maximum intensity gradient of the sphere profile (first derivative), the minimum in the second derivative of the sphere profile, the minimum of the image histogram, and the midpoint intensity. Our results indicated that thresholds determined visually and by first-derivative methods tended to overestimate the threshold, causing an underestimation of microsphere size. The method based on the minimum of the second derivative of the profile yielded the most accurate area estimates for spheres of different sizes and brightnesses and for four of the five cell types tested. A simple model of the optical properties of fluorescing objects and

  2. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  3. Linking Automated Data Analysis and Visualization with Applications in Developmental Biology and High-Energy Physics

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

    Ruebel, Oliver

    2009-11-20

    particle acceleration, physicists model LWFAs computationally. The datasets produced by LWFA simulations are (i) extremely large, (ii) of varying spatial and temporal resolution, (iii) heterogeneous, and (iv) high-dimensional, making analysis and knowledge discovery from complex LWFA simulation data a challenging task. To address these challenges this thesis describes the integration of the visualization system VisIt and the state-of-the-art index/query system FastBit, enabling interactive visual exploration of extremely large three-dimensional particle datasets. Researchers are especially interested in beams of high-energy particles formed during the course of a simulation. This thesis describes novel methods for automatic detection and analysis of particle beams enabling a more accurate and efficient data analysis process. By integrating these automated analysis methods with visualization, this research enables more accurate, efficient, and effective analysis of LWFA simulation data than previously possible.« less

  4. Accurate Mass Fragment Library for Rapid Analysis of Pesticides on Produce Using Ambient Pressure Desorption Ionization with High-Resolution Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Kern, Sara E.; Lin, Lora A.; Fricke, Frederick L.

    2014-08-01

    U.S. food imports have been increasing steadily for decades, intensifying the need for a rapid and sensitive screening technique. A method has been developed that uses foam disks to sample the surface of incoming produce. This work provides complimentary information to the extensive amount of published pesticide fragmentation data collected using LCMS systems (Sack et al. Journal of Agricultural and Food Chemistry, 59, 6383-6411, 2011; Mol et al. Analytical and Bioanalytical Chemistry, 403, 2891-2908, 2012). The disks are directly analyzed using transmission-mode direct analysis in real time (DART) ambient pressure desorption ionization coupled to a high resolution accurate mass-mass spectrometer (HRAM-MS). In order to provide more certainty in the identification of the pesticides detected, a library of accurate mass fragments and isotopes of the protonated parent molecular ion (the [M+H]+) has been developed. The HRAM-MS is equipped with a quadrupole mass filter, providing the capability of "data-dependent" fragmentation, as opposed to "all -ion" fragmentation (where all of the ions enter a collision chamber and are fragmented at once). A temperature gradient for the DART helium stream and multiple collision energies were employed to detect and fragment 164 pesticides of varying chemical classes, sizes, and polarities. The accurate mass information of precursor ([M+H]+ ion) and fragment ions is essential in correctly identifying chemical contaminants on the surface of imported produce. Additionally, the inclusion of isotopes of the [M+H]+ in the database adds another metric to the confirmation process. The fragmentation data were collected using a Q-Exactive mass spectrometer and were added to a database used to process data collected with an Exactive mass spectrometer, an instrument that is more readily available for this screening application. The commodities investigated range from smooth-skinned produce such as apples to rougher surfaces like broccoli. The

  5. On the accurate analysis of vibroacoustics in head insert gradient coils.

    PubMed

    Winkler, Simone A; Alejski, Andrew; Wade, Trevor; McKenzie, Charles A; Rutt, Brian K

    2017-10-01

    To accurately analyze vibroacoustics in MR head gradient coils. A detailed theoretical model for gradient coil vibroacoustics, including the first description and modeling of Lorentz damping, is introduced and implemented in a multiphysics software package. Numerical finite-element method simulations were used to establish a highly accurate vibroacoustic model in head gradient coils in detail, including the newly introduced Lorentz damping effect. Vibroacoustic coupling was examined through an additional modal analysis. Thorough experimental studies were used to validate simulations. Average experimental sound pressure levels (SPLs) and accelerations over the 0-3000 Hz frequency range were 97.6 dB, 98.7 dB, and 95.4 dB, as well as 20.6 g, 8.7 g, and 15.6 g for the X-, Y-, and Z-gradients, respectively. A reasonable agreement between simulations and measurements was achieved. Vibroacoustic coupling showed a coupled resonance at 2300 Hz for the Z-gradient that is responsible for a sharp peak and the highest SPL value in the acoustic spectrum. We have developed and used more realistic multiphysics simulation methods to gain novel insights into the underlying concepts for vibroacoustics in head gradient coils, which will permit improved analyses of existing gradient coils and novel SPL reduction strategies for future gradient coil designs. Magn Reson Med 78:1635-1645, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

  6. Energy Savings Analysis of the Proposed NYStretch-Energy Code 2018

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

    Liu, Bing; Zhang, Jian; Chen, Yan

    This study was conducted by the Pacific Northwest National Laboratory (PNNL) in support of the stretch energy code development led by the New York State Energy Research and Development Authority (NYSERDA). In 2017 NYSERDA developed its 2016 Stretch Code Supplement to the 2016 New York State Energy Conservation Construction Code (hereinafter referred to as “NYStretch-Energy”). NYStretch-Energy is intended as a model energy code for statewide voluntary adoption that anticipates other code advancements culminating in the goal of a statewide Net Zero Energy Code by 2028. Since then, NYSERDA continues to develop the NYStretch-Energy Code 2018 edition. To support the effort,more » PNNL conducted energy simulation analysis to quantify the energy savings of proposed commercial provisions of the NYStretch-Energy Code (2018) in New York. The focus of this project is the 20% improvement over existing commercial model energy codes. A key requirement of the proposed stretch code is that it be ‘adoptable’ as an energy code, meaning that it must align with current code scope and limitations, and primarily impact building components that are currently regulated by local building departments. It is largely limited to prescriptive measures, which are what most building departments and design projects are most familiar with. This report describes a set of energy-efficiency measures (EEMs) that demonstrate 20% energy savings over ANSI/ASHRAE/IES Standard 90.1-2013 (ASHRAE 2013) across a broad range of commercial building types and all three climate zones in New York. In collaboration with New Building Institute, the EEMs were developed from national model codes and standards, high-performance building codes and standards, regional energy codes, and measures being proposed as part of the on-going code development process. PNNL analyzed these measures using whole building energy models for selected prototype commercial buildings and multifamily buildings representing buildings

  7. San Carlos Apache Tribe - Energy Organizational Analysis

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

    Rapp, James; Albert, Steve

    2012-04-01

    The San Carlos Apache Tribe (SCAT) was awarded $164,000 in late-2011 by the U.S. Department of Energy (U.S. DOE) Tribal Energy Program's "First Steps Toward Developing Renewable Energy and Energy Efficiency on Tribal Lands" Grant Program. This grant funded:  The analysis and selection of preferred form(s) of tribal energy organization (this Energy Organization Analysis, hereinafter referred to as "EOA").  Start-up staffing and other costs associated with the Phase 1 SCAT energy organization.  An intern program.  Staff training.  Tribal outreach and workshops regarding the new organization and SCAT energy programs and projects, including two annual tribalmore » energy summits (2011 and 2012). This report documents the analysis and selection of preferred form(s) of a tribal energy organization.« less

  8. Large-scale kinetic energy spectra from Eulerian analysis of EOLE wind data

    NASA Technical Reports Server (NTRS)

    Desbois, M.

    1975-01-01

    A data set of 56,000 winds determined from the horizontal displacements of EOLE balloons at the 200 mb level in the Southern Hemisphere during the period October 1971-February 1972 is utilized for the computation of planetary- and synoptic-scale kinetic energy space spectra. However, the random distribution of measurements in space and time presents some problems for the spectral analysis. Two different approaches are used, i.e., a harmonic analysis of daily wind values at equi-distant points obtained by space-time interpolation of the data, and a correlation method using the direct measurements. Both methods give similar results for small wavenumbers, but the second is more accurate for higher wavenumbers (k above or equal to 10). The spectra show a maximum at wavenumbers 5 and 6 due to baroclinic instability and then decrease for high wavenumbers up to wavenumber 35 (which is the limit of the analysis), according to the inverse power law k to the negative p, with p close to 3.

  9. Accurate and Standardized Coronary Wave Intensity Analysis.

    PubMed

    Rivolo, Simone; Patterson, Tiffany; Asrress, Kaleab N; Marber, Michael; Redwood, Simon; Smith, Nicolas P; Lee, Jack

    2017-05-01

    Coronary wave intensity analysis (cWIA) has increasingly been applied in the clinical research setting to distinguish between the proximal and distal mechanical influences on coronary blood flow. Recently, a cWIA-derived clinical index demonstrated prognostic value in predicting functional recovery postmyocardial infarction. Nevertheless, the known operator dependence of the cWIA metrics currently hampers its routine application in clinical practice. Specifically, it was recently demonstrated that the cWIA metrics are highly dependent on the chosen Savitzky-Golay filter parameters used to smooth the acquired traces. Therefore, a novel method to make cWIA standardized and automatic was proposed and evaluated in vivo. The novel approach combines an adaptive Savitzky-Golay filter with high-order central finite differencing after ensemble-averaging the acquired waveforms. Its accuracy was assessed using in vivo human data. The proposed approach was then modified to automatically perform beat wise cWIA. Finally, the feasibility (accuracy and robustness) of the method was evaluated. The automatic cWIA algorithm provided satisfactory accuracy under a wide range of noise scenarios (≤10% and ≤20% error in the estimation of wave areas and peaks, respectively). These results were confirmed when beat-by-beat cWIA was performed. An accurate, standardized, and automated cWIA was developed. Moreover, the feasibility of beat wise cWIA was demonstrated for the first time. The proposed algorithm provides practitioners with a standardized technique that could broaden the application of cWIA in the clinical practice as enabling multicenter trials. Furthermore, the demonstrated potential of beatwise cWIA opens the possibility investigating the coronary physiology in real time.

  10. Profitable capitation requires accurate costing.

    PubMed

    West, D A; Hicks, L L; Balas, E A; West, T D

    1996-01-01

    In the name of costing accuracy, nurses are asked to track inventory use on per treatment basis when more significant costs, such as general overhead and nursing salaries, are usually allocated to patients or treatments on an average cost basis. Accurate treatment costing and financial viability require analysis of all resources actually consumed in treatment delivery, including nursing services and inventory. More precise costing information enables more profitable decisions as is demonstrated by comparing the ratio-of-cost-to-treatment method (aggregate costing) with alternative activity-based costing methods (ABC). Nurses must participate in this costing process to assure that capitation bids are based upon accurate costs rather than simple averages.

  11. Experimental and theoretical oscillator strengths of Mg I for accurate abundance analysis

    NASA Astrophysics Data System (ADS)

    Pehlivan Rhodin, A.; Hartman, H.; Nilsson, H.; Jönsson, P.

    2017-02-01

    Context. With the aid of stellar abundance analysis, it is possible to study the galactic formation and evolution. Magnesium is an important element to trace the α-element evolution in our Galaxy. For chemical abundance analysis, such as magnesium abundance, accurate and complete atomic data are essential. Inaccurate atomic data lead to uncertain abundances and prevent discrimination between different evolution models. Aims: We study the spectrum of neutral magnesium from laboratory measurements and theoretical calculations. Our aim is to improve the oscillator strengths (f-values) of Mg I lines and to create a complete set of accurate atomic data, particularly for the near-IR region. Methods: We derived oscillator strengths by combining the experimental branching fractions with radiative lifetimes reported in the literature and computed in this work. A hollow cathode discharge lamp was used to produce free atoms in the plasma and a Fourier transform spectrometer recorded the intensity-calibrated high-resolution spectra. In addition, we performed theoretical calculations using the multiconfiguration Hartree-Fock program ATSP2K. Results: This project provides a set of experimental and theoretical oscillator strengths. We derived 34 experimental oscillator strengths. Except from the Mg I optical triplet lines (3p 3P°0,1,2-4s 3S1), these oscillator strengths are measured for the first time. The theoretical oscillator strengths are in very good agreement with the experimental data and complement the missing transitions of the experimental data up to n = 7 from even and odd parity terms. We present an evaluated set of oscillator strengths, gf, with uncertainties as small as 5%. The new values of the Mg I optical triplet line (3p 3P°0,1,2-4s 3S1) oscillator strength values are 0.08 dex larger than the previous measurements.

  12. Highly Accurate Quantitative Analysis Of Enantiomeric Mixtures from Spatially Frequency Encoded 1H NMR Spectra.

    PubMed

    Plainchont, Bertrand; Pitoux, Daisy; Cyrille, Mathieu; Giraud, Nicolas

    2018-02-06

    We propose an original concept to measure accurately enantiomeric excesses on proton NMR spectra, which combines high-resolution techniques based on a spatial encoding of the sample, with the use of optically active weakly orienting solvents. We show that it is possible to simulate accurately dipolar edited spectra of enantiomers dissolved in a chiral liquid crystalline phase, and to use these simulations to calibrate integrations that can be measured on experimental data, in order to perform a quantitative chiral analysis. This approach is demonstrated on a chemical intermediate for which optical purity is an essential criterion. We find that there is a very good correlation between the experimental and calculated integration ratios extracted from G-SERF spectra, which paves the way to a general method of determination of enantiomeric excesses based on the observation of 1 H nuclei.

  13. MEPSA: minimum energy pathway analysis for energy landscapes.

    PubMed

    Marcos-Alcalde, Iñigo; Setoain, Javier; Mendieta-Moreno, Jesús I; Mendieta, Jesús; Gómez-Puertas, Paulino

    2015-12-01

    From conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), a cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path. MEPSA is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSA/ CONTACT: pagomez@cbm.csic.es. Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  14. No Galaxy Left Behind: Accurate Measurements with the Faintest Objects in the Dark Energy Survey

    DOE PAGES

    Suchyta, E.

    2016-01-27

    Accurate statistical measurement with large imaging surveys has traditionally required throwing away a sizable fraction of the data. This is because most measurements have have relied on selecting nearly complete samples, where variations in the composition of the galaxy population with seeing, depth, or other survey characteristics are small. We introduce a new measurement method that aims to minimize this wastage, allowing precision measurement for any class of stars or galaxies detectable in an imaging survey. We have implemented our proposal in Balrog, a software package which embeds fake objects in real imaging in order to accurately characterize measurement biases.more » We also demonstrate this technique with an angular clustering measurement using Dark Energy Survey (DES) data. We first show that recovery of our injected galaxies depends on a wide variety of survey characteristics in the same way as the real data. We then construct a flux-limited sample of the faintest galaxies in DES, chosen specifically for their sensitivity to depth and seeing variations. Using the synthetic galaxies as randoms in the standard LandySzalay correlation function estimator suppresses the effects of variable survey selection by at least two orders of magnitude. Now our measured angular clustering is found to be in excellent agreement with that of a matched sample drawn from much deeper, higherresolution space-based COSMOS imaging; over angular scales of 0.004° < θ < 0.2 ° , we find a best-fit scaling amplitude between the DES and COSMOS measurements of 1.00 ± 0.09. We expect this methodology to be broadly useful for extending the statistical reach of measurements in a wide variety of coming imaging surveys.« less

  15. Kokhanok Renewable Energy Retrofit Analysis

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

    Baring-Gould, Edward I.; Haase, Scott G.; Jimenez, Antonio

    In 2010, the community of Kokhanok, Alaska, installed two 90-kW wind turbines, battery storage, a converter, and equipment for integration. Researchers at the National Renewable Energy Laboratory performed an analysis and modeling using the HOMER and REopt software modeling packages.The analysis was designed to answer the following questions: 1) What is required to achieve a 50 percent reduction in power plant diesel fuel consumption in a diesel microgrid? 2) What is required to achieve a 50 percent reduction in 'total' (diesel and heating oil) consumption in a remote community? 3) What is the impact and role of energy efficiency? Thismore » presentation provides an introduction to the community of Kokhanok, Alaska; a summary of energy data; and an overview of analysis results and conceptual design.« less

  16. Accurate Estimation of Solvation Free Energy Using Polynomial Fitting Techniques

    PubMed Central

    Shyu, Conrad; Ytreberg, F. Marty

    2010-01-01

    This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable λ) and its application to calculating solvation free energy. The central idea is to utilize polynomial fitting schemes to approximate the thermodynamic integration data to improve the accuracy of the free energy difference estimates. Previously, we introduced the use of polynomial regression technique to fit thermodynamic integration data (Shyu and Ytreberg, J Comput Chem 30: 2297–2304, 2009). In this report we introduce polynomial and spline interpolation techniques. Two systems with analytically solvable relative free energies are used to test the accuracy of the interpolation approach. We also use both interpolation and regression methods to determine a small molecule solvation free energy. Our simulations show that, using such polynomial techniques and non-equidistant λ values, the solvation free energy can be estimated with high accuracy without using soft-core scaling and separate simulations for Lennard-Jones and partial charges. The results from our study suggest these polynomial techniques, especially with use of non-equidistant λ values, improve the accuracy for ΔF estimates without demanding additional simulations. We also provide general guidelines for use of polynomial fitting to estimate free energy. To allow researchers to immediately utilize these methods, free software and documentation is provided via http://www.phys.uidaho.edu/ytreberg/software. PMID:20623657

  17. Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

    NASA Astrophysics Data System (ADS)

    Yao, Cang Lang; Li, Jian Chen; Gao, Wang; Tkatchenko, Alexandre; Jiang, Qing

    2017-12-01

    We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ɛ of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef=χ Ecoh+λ Eg , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid density-functional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ɛ is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ɛ of the point defects for RPA and experiments based on semilocal DFT calculations.

  18. Functional data analysis of sleeping energy expenditure.

    PubMed

    Lee, Jong Soo; Zakeri, Issa F; Butte, Nancy F

    2017-01-01

    Adequate sleep is crucial during childhood for metabolic health, and physical and cognitive development. Inadequate sleep can disrupt metabolic homeostasis and alter sleeping energy expenditure (SEE). Functional data analysis methods were applied to SEE data to elucidate the population structure of SEE and to discriminate SEE between obese and non-obese children. Minute-by-minute SEE in 109 children, ages 5-18, was measured in room respiration calorimeters. A smoothing spline method was applied to the calorimetric data to extract the true smoothing function for each subject. Functional principal component analysis was used to capture the important modes of variation of the functional data and to identify differences in SEE patterns. Combinations of functional principal component analysis and classifier algorithm were used to classify SEE. Smoothing effectively removed instrumentation noise inherent in the room calorimeter data, providing more accurate data for analysis of the dynamics of SEE. SEE exhibited declining but subtly undulating patterns throughout the night. Mean SEE was markedly higher in obese than non-obese children, as expected due to their greater body mass. SEE was higher among the obese than non-obese children (p<0.01); however, the weight-adjusted mean SEE was not statistically different (p>0.1, after post hoc testing). Functional principal component scores for the first two components explained 77.8% of the variance in SEE and also differed between groups (p = 0.037). Logistic regression, support vector machine or random forest classification methods were able to distinguish weight-adjusted SEE between obese and non-obese participants with good classification rates (62-64%). Our results implicate other factors, yet to be uncovered, that affect the weight-adjusted SEE of obese and non-obese children. Functional data analysis revealed differences in the structure of SEE between obese and non-obese children that may contribute to disruption of

  19. Building Energy Monitoring and Analysis

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

    Hong, Tianzhen; Feng, Wei; Lu, Alison

    U.S. and China are the world’s top two economics. Together they consumed one-third of the world’s primary energy. It is an unprecedented opportunity and challenge for governments, researchers and industries in both countries to join together to address energy issues and global climate change. Such joint collaboration has huge potential in creating new jobs in energy technologies and services. Buildings in the US and China consumed about 40% and 25% of the primary energy in both countries in 2010 respectively. Worldwide, the building sector is the largest contributor to the greenhouse gas emission. Better understanding and improving the energy performancemore » of buildings is a critical step towards sustainable development and mitigation of global climate change. This project aimed to develop a standard methodology for building energy data definition, collection, presentation, and analysis; apply the developed methods to a standardized energy monitoring platform, including hardware and software, to collect and analyze building energy use data; and compile offline statistical data and online real-time data in both countries for fully understanding the current status of building energy use. This helps decode the driving forces behind the discrepancy of building energy use between the two countries; identify gaps and deficiencies of current building energy monitoring, data collection, and analysis; and create knowledge and tools to collect and analyze good building energy data to provide valuable and actionable information for key stakeholders.« less

  20. Accurate FRET Measurements within Single Diffusing Biomolecules Using Alternating-Laser Excitation

    PubMed Central

    Lee, Nam Ki; Kapanidis, Achillefs N.; Wang, You; Michalet, Xavier; Mukhopadhyay, Jayanta; Ebright, Richard H.; Weiss, Shimon

    2005-01-01

    Fluorescence resonance energy transfer (FRET) between a donor (D) and an acceptor (A) at the single-molecule level currently provides qualitative information about distance, and quantitative information about kinetics of distance changes. Here, we used the sorting ability of confocal microscopy equipped with alternating-laser excitation (ALEX) to measure accurate FRET efficiencies and distances from single molecules, using corrections that account for cross-talk terms that contaminate the FRET-induced signal, and for differences in the detection efficiency and quantum yield of the probes. ALEX yields accurate FRET independent of instrumental factors, such as excitation intensity or detector alignment. Using DNA fragments, we showed that ALEX-based distances agree well with predictions from a cylindrical model of DNA; ALEX-based distances fit better to theory than distances obtained at the ensemble level. Distance measurements within transcription complexes agreed well with ensemble-FRET measurements, and with structural models based on ensemble-FRET and x-ray crystallography. ALEX can benefit structural analysis of biomolecules, especially when such molecules are inaccessible to conventional structural methods due to heterogeneity or transient nature. PMID:15653725

  1. Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations.

    PubMed

    Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

    2016-08-09

    Proper use of the adaptive biasing force (ABF) algorithm in free-energy calculations needs certain prerequisites to be met, namely, that the Jacobian for the metric transformation and its first derivative be available and the coarse variables be independent and fully decoupled from any holonomic constraint or geometric restraint, thereby limiting singularly the field of application of the approach. The extended ABF (eABF) algorithm circumvents these intrinsic limitations by applying the time-dependent bias onto a fictitious particle coupled to the coarse variable of interest by means of a stiff spring. However, with the current implementation of eABF in the popular molecular dynamics engine NAMD, a trajectory-based post-treatment is necessary to derive the underlying free-energy change. Usually, such a posthoc analysis leads to a decrease in the reliability of the free-energy estimates due to the inevitable loss of information, as well as to a drop in efficiency, which stems from substantial read-write accesses to file systems. We have developed a user-friendly, on-the-fly code for performing eABF simulations within NAMD. In the present contribution, this code is probed in eight illustrative examples. The performance of the algorithm is compared with traditional ABF, on the one hand, and the original eABF implementation combined with a posthoc analysis, on the other hand. Our results indicate that the on-the-fly eABF algorithm (i) supplies the correct free-energy landscape in those critical cases where the coarse variables at play are coupled to either each other or to geometric restraints or holonomic constraints, (ii) greatly improves the reliability of the free-energy change, compared to the outcome of a posthoc analysis, and (iii) represents a negligible additional computational effort compared to regular ABF. Moreover, in the proposed implementation, guidelines for choosing two parameters of the eABF algorithm, namely the stiffness of the spring and the mass

  2. Accurate Structural Correlations from Maximum Likelihood Superpositions

    PubMed Central

    Theobald, Douglas L; Wuttke, Deborah S

    2008-01-01

    The cores of globular proteins are densely packed, resulting in complicated networks of structural interactions. These interactions in turn give rise to dynamic structural correlations over a wide range of time scales. Accurate analysis of these complex correlations is crucial for understanding biomolecular mechanisms and for relating structure to function. Here we report a highly accurate technique for inferring the major modes of structural correlation in macromolecules using likelihood-based statistical analysis of sets of structures. This method is generally applicable to any ensemble of related molecules, including families of nuclear magnetic resonance (NMR) models, different crystal forms of a protein, and structural alignments of homologous proteins, as well as molecular dynamics trajectories. Dominant modes of structural correlation are determined using principal components analysis (PCA) of the maximum likelihood estimate of the correlation matrix. The correlations we identify are inherently independent of the statistical uncertainty and dynamic heterogeneity associated with the structural coordinates. We additionally present an easily interpretable method (“PCA plots”) for displaying these positional correlations by color-coding them onto a macromolecular structure. Maximum likelihood PCA of structural superpositions, and the structural PCA plots that illustrate the results, will facilitate the accurate determination of dynamic structural correlations analyzed in diverse fields of structural biology. PMID:18282091

  3. An accurate redetermination of the 118Sn binding energy

    NASA Astrophysics Data System (ADS)

    Borzakov, S. B.; Chrien, R. E.; Faikow-Stanczyk, H.; Grigoriev, Yu. V.; Panteleev, Ts. Ts.; Pospisil, S.; Smotritsky, L. M.; Telezhnikov, S. A.

    2002-03-01

    The energy of well-known strong γ line from 198Au, the "gold standard", has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined, which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, Bn, from complicated (n, γ) spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taken into account by a Monte-Carlo simulation. The procedure was used in obtaining Bn for 118Sn. The γ-ray spectrum from thermal neutron radiative capture by 117Sn has been measured on the IBR-2 pulsed reactor. γ-rays were detected by a 72 cm 3 HPGe detector. For a better determination of Bn it was important to determine Bn for 64Cu. This value was obtained from two γ-spectra. One spectrum was measured on the IBR-2 by the same detector. The other spectrum was measured with a pair spectrometer at the Brookhaven High Flux Beam Reactor. From these two spectra, Bn for 64Cu was determined to be equal to 7915.52(8) keV. This result essentially differs from the previous value of 7915.96(11) keV. The mean value of the two most precise results of the Bn for 118Sn, was determined to be 9326.35(9) keV. The Bn for 57Fe was determined to be 7646.08(9) keV.

  4. Environment, power, and society. [stressing energy language and energy analysis

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

    Odum, H.T.

    Studies of the energetics of ecological systems suggest general means for applying basic laws of energy and matter to the complex systems of nature and man. In this book, energy language is used to consider the pressing problem of survival in our time--the partnership of man in nature. An effort is made to show that energy analysis can help answer many of the questions of economics, law, and religion. Models for the analysis of a system are made by recognizing major divisions whose causal relationships are indicated by the pathways of interchange of energy and work. Then simulation allows themore » model's performance to be tested against the performance of the real system. Ideal energy flows are illustrated with ecological systems and then applied to all kinds of situations from very small biochemical processes to the large overall systems of man and the biosphere. Energy diagraming is included to consider the great problems of power, pollution, population, food, and war. This account also attempts to introduce ecology through the energy language.« less

  5. Unconditionally stable, second-order accurate schemes for solid state phase transformations driven by mechano-chemical spinodal decomposition

    DOE PAGES

    Sagiyama, Koki; Rudraraju, Shiva; Garikipati, Krishna

    2016-09-13

    Here, we consider solid state phase transformations that are caused by free energy densities with domains of non-convexity in strain-composition space; we refer to the non-convex domains as mechano-chemical spinodals. The non-convexity with respect to composition and strain causes segregation into phases with different crystal structures. We work on an existing model that couples the classical Cahn-Hilliard model with Toupin’s theory of gradient elasticity at finite strains. Both systems are represented by fourth-order, nonlinear, partial differential equations. The goal of this work is to develop unconditionally stable, second-order accurate time-integration schemes, motivated by the need to carry out large scalemore » computations of dynamically evolving microstructures in three dimensions. We also introduce reduced formulations naturally derived from these proposed schemes for faster computations that are still second-order accurate. Although our method is developed and analyzed here for a specific class of mechano-chemical problems, one can readily apply the same method to develop unconditionally stable, second-order accurate schemes for any problems for which free energy density functions are multivariate polynomials of solution components and component gradients. Apart from an analysis and construction of methods, we present a suite of numerical results that demonstrate the schemes in action.« less

  6. Accurate temperature measurement by temperature field analysis in diamond anvil cell for thermal transport study of matter under high pressures

    NASA Astrophysics Data System (ADS)

    Yue, Donghui; Ji, Tingting; Qin, Tianru; Wang, Jia; Liu, Cailong; Jiao, Hui; Zhao, Lin; Han, Yonghao; Gao, Chunxiao

    2018-02-01

    The study on the thermal transport properties of matter under high pressure is important but is hard to fulfill in a diamond anvil cell (DAC) because the accurate measurement of the temperature gradient within the sample of DAC is very difficult. In most cases, the sample temperature can be read accurately from the thermocouples that are directly attached to the lateral edges of diamond anvils because both the sample and diamond anvils can be uniformly heated up to a given temperature. But for the thermal transport property studies in DAC, an artificial temperature distribution along the compression axis is a prerequisite. Obviously, the temperature of the top or bottom surface of the sample cannot be substituted by that of diamond anvils although diamond anvils can be considered as a good medium for heat conduction. With temperature field simulation by finite element analysis, it is found that big measurement errors can occur and are fatal to the correct analysis of thermal transport properties of materials. Thus, a method of combining both the four-thermocouple configuration and temperature field analysis is presented for the accurate temperature distribution measurement in DAC, which is based on the single-function relationship between temperature distribution and sample thermal conductivity.

  7. Does bioelectrical impedance analysis accurately estimate the condition of threatened and endangered desert fish species?

    USGS Publications Warehouse

    Dibble, Kimberly L.; Yard, Micheal D.; Ward, David L.; Yackulic, Charles B.

    2017-01-01

    Bioelectrical impedance analysis (BIA) is a nonlethal tool with which to estimate the physiological condition of animals that has potential value in research on endangered species. However, the effectiveness of BIA varies by species, the methodology continues to be refined, and incidental mortality rates are unknown. Under laboratory conditions we tested the value of using BIA in addition to morphological measurements such as total length and wet mass to estimate proximate composition (lipid, protein, ash, water, dry mass, energy density) in the endangered Humpback Chub Gila cypha and Bonytail G. elegans and the species of concern Roundtail Chub G. robusta and conducted separate trials to estimate the mortality rates of these sensitive species. Although Humpback and Roundtail Chub exhibited no or low mortality in response to taking BIA measurements versus handling for length and wet-mass measurements, Bonytails exhibited 14% and 47% mortality in the BIA and handling experiments, respectively, indicating that survival following stress is species specific. Derived BIA measurements were included in the best models for most proximate components; however, the added value of BIA as a predictor was marginal except in the absence of accurate wet-mass data. Bioelectrical impedance analysis improved the R2 of the best percentage-based models by no more than 4% relative to models based on morphology. Simulated field conditions indicated that BIA models became increasingly better than morphometric models at estimating proximate composition as the observation error around wet-mass measurements increased. However, since the overall proportion of variance explained by percentage-based models was low and BIA was mostly a redundant predictor, we caution against the use of BIA in field applications for these sensitive fish species.

  8. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for {sup 32}S{sup 16}O{sub 2} up to 8000 cm{sup −1}

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

    Huang, Xinchuan, E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov; Schwenke, David W., E-mail: David.W.Schwenke@nasa.gov; Lee, Timothy J., E-mail: Xinchuan.Huang-1@nasa.gov, E-mail: Timothy.J.Lee@nasa.gov

    2014-03-21

    A purely ab initio potential energy surface (PES) was refined with selected {sup 32}S{sup 16}O{sub 2} HITRAN data. Compared to HITRAN, the root-mean-squares error (σ{sub RMS}) for all J = 0–80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm{sup −1}. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm{sup −1}. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%–90%. Our predictions for {sup 34}S{sup 16}O{sub 2} band origins,more » higher energy {sup 32}S{sup 16}O{sub 2} band origins and missing {sup 32}S{sup 16}O{sub 2} IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict {sup 32/34}S{sup 16}O{sub 2} band origins below 5500 cm{sup −1} with 0.01–0.03 cm{sup −1} uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K{sub a}-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO{sub 2} IR spectral experimental analysis, as well as elimination of SO{sub 2} lines in high-resolution astronomical observations.« less

  9. Nuclear Hybrid Energy Systems Initial Integrated Case Study Development and Analysis

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

    Harrison, Thomas J.; Greenwood, Michael Scott

    The US Department of Energy Office of Nuclear Energy established the Nuclear Hybrid Energy System (NHES) project to develop a systematic, rigorous, technically accurate set of methods to model, analyze, and optimize the integration of dispatchable nuclear, fossil, and electric storage with an industrial customer. Ideally, the optimized integration of these systems will provide economic and operational benefits to the overall system compared to independent operation, and it will enhance the stability and responsiveness of the grid as intermittent, nondispatchable, renewable resources provide a greater share of grid power.

  10. Policy Analysis | Energy Analysis | NREL

    Science.gov Websites

    policymakers and inform decision making. Featured Analysis 2016: Measuring the Impacts of Federal Tax Credit state policy on decision makers. Learn more about clean energy policy on the NREL State and Local Portfolio Standards also shows national water withdrawals and water consumption by fossil-fuel plants were

  11. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions.

    PubMed

    Szabó, István; Telekes, Hajnalka; Czakó, Gábor

    2015-06-28

    We develop a full-dimensional global analytical potential energy surface (PES) for the F(-) + CH3F reaction by fitting about 50 000 energy points obtained by an explicitly correlated composite method based on the second-order Møller-Plesset perturbation-F12 and coupled-cluster singles, doubles, and perturbative triples-F12a methods and the cc-pVnZ-F12 [n = D, T] basis sets. The PES accurately describes the (a) back-side attack Walden inversion mechanism involving the pre- and post-reaction (b) ion-dipole and (c) hydrogen-bonded complexes, the configuration-retaining (d) front-side attack and (e) double-inversion substitution pathways, as well as (f) the proton-abstraction channel. The benchmark quality relative energies of all the important stationary points are computed using the focal-point analysis (FPA) approach considering electron correlation up to coupled-cluster singles, doubles, triples, and perturbative quadruples method, extrapolation to the complete basis set limit, core-valence correlation, and scalar relativistic effects. The FPA classical(adiabatic) barrier heights of (a), (d), and (e) are -0.45(-0.61), 46.07(45.16), and 29.18(26.07) kcal mol(-1), respectively, the dissociation energies of (b) and (c) are 13.81(13.56) and 13.73(13.52) kcal mol(-1), respectively, and the endothermicity of (f) is 42.54(38.11) kcal mol(-1). Quasiclassical trajectory computations of cross sections, scattering (θ) and initial attack (α) angle distributions, as well as translational and internal energy distributions are performed for the F(-) + CH3F(v = 0) reaction using the new PES. Apart from low collision energies (Ecoll), the SN2 excitation function is nearly constant, the abstraction cross sections rapidly increase with Ecoll from a threshold of ∼40 kcal mol(-1), and retention trajectories via double inversion are found above Ecoll = ∼ 30 kcal mol(-1), and at Ecoll = ∼ 50 kcal mol(-1), the front-side attack cross sections start to increase very rapidly. At

  12. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F- + CH3F SN2 and proton-abstraction reactions

    NASA Astrophysics Data System (ADS)

    Szabó, István; Telekes, Hajnalka; Czakó, Gábor

    2015-06-01

    We develop a full-dimensional global analytical potential energy surface (PES) for the F- + CH3F reaction by fitting about 50 000 energy points obtained by an explicitly correlated composite method based on the second-order Møller-Plesset perturbation-F12 and coupled-cluster singles, doubles, and perturbative triples-F12a methods and the cc-pVnZ-F12 [n = D, T] basis sets. The PES accurately describes the (a) back-side attack Walden inversion mechanism involving the pre- and post-reaction (b) ion-dipole and (c) hydrogen-bonded complexes, the configuration-retaining (d) front-side attack and (e) double-inversion substitution pathways, as well as (f) the proton-abstraction channel. The benchmark quality relative energies of all the important stationary points are computed using the focal-point analysis (FPA) approach considering electron correlation up to coupled-cluster singles, doubles, triples, and perturbative quadruples method, extrapolation to the complete basis set limit, core-valence correlation, and scalar relativistic effects. The FPA classical(adiabatic) barrier heights of (a), (d), and (e) are -0.45(-0.61), 46.07(45.16), and 29.18(26.07) kcal mol-1, respectively, the dissociation energies of (b) and (c) are 13.81(13.56) and 13.73(13.52) kcal mol-1, respectively, and the endothermicity of (f) is 42.54(38.11) kcal mol-1. Quasiclassical trajectory computations of cross sections, scattering (θ) and initial attack (α) angle distributions, as well as translational and internal energy distributions are performed for the F- + CH3F(v = 0) reaction using the new PES. Apart from low collision energies (Ecoll), the SN2 excitation function is nearly constant, the abstraction cross sections rapidly increase with Ecoll from a threshold of ˜40 kcal mol-1, and retention trajectories via double inversion are found above Ecoll = ˜ 30 kcal mol-1, and at Ecoll = ˜ 50 kcal mol-1, the front-side attack cross sections start to increase very rapidly. At low Ecoll, the

  13. Computation of Calcium Score with Dual Energy CT: A Phantom Study

    PubMed Central

    Kumar, Vidhya; Min, James K.; He, Xin; Raman, Subha V.

    2016-01-01

    Dual energy computed tomography (DECT) improves material and tissue characterization compared to single energy CT (SECT); we sought to validate coronary calcium quantification in advancing cardiovascular DECT. In an anthropomorphic phantom, agreement between measurements was excellent, and Bland-Altman analysis demonstrated minimal bias. Compared to the known calcium mass for each phantom, calcium mass by DECT was highly accurate. Noncontrast DECT yields accurate calcium measures, and warrants consideration in cardiac protocols for additional tissue characterizations. PMID:27680414

  14. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

    PubMed

    Issack, Bilkiss B; Roy, Pierre-Nicholas

    2005-08-22

    An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

  15. Accurate Human Tissue Characterization for Energy-Efficient Wireless On-Body Communications

    PubMed Central

    Vallejo, Mónica; Recas, Joaquín; del Valle, Pablo García; Ayala, José L.

    2013-01-01

    The demand for Wireless Body Sensor Networks (WBSNs) is rapidly increasing due to the revolution in wearable systems demonstrated by the penetration of on-the-body sensors in hospitals, sports medicine and general health-care practices. In WBSN, the body acts as a communication channel for the propagation of electromagnetic (EM) waves, where losses are mainly due to absorption of power in the tissue. This paper shows the effects of the dielectric properties of biological tissues in the signal strength and, for the first time, relates these effects with the human body composition. After a careful analysis of results, this work proposes a reactive algorithm for power transmission to alleviate the effect of body movement and body type. This policy achieves up to 40.8% energy savings in a realistic scenario with no performance overhead. PMID:23752565

  16. Microarray Я US: a user-friendly graphical interface to Bioconductor tools that enables accurate microarray data analysis and expedites comprehensive functional analysis of microarray results.

    PubMed

    Dai, Yilin; Guo, Ling; Li, Meng; Chen, Yi-Bu

    2012-06-08

    Microarray data analysis presents a significant challenge to researchers who are unable to use the powerful Bioconductor and its numerous tools due to their lack of knowledge of R language. Among the few existing software programs that offer a graphic user interface to Bioconductor packages, none have implemented a comprehensive strategy to address the accuracy and reliability issue of microarray data analysis due to the well known probe design problems associated with many widely used microarray chips. There is also a lack of tools that would expedite the functional analysis of microarray results. We present Microarray Я US, an R-based graphical user interface that implements over a dozen popular Bioconductor packages to offer researchers a streamlined workflow for routine differential microarray expression data analysis without the need to learn R language. In order to enable a more accurate analysis and interpretation of microarray data, we incorporated the latest custom probe re-definition and re-annotation for Affymetrix and Illumina chips. A versatile microarray results output utility tool was also implemented for easy and fast generation of input files for over 20 of the most widely used functional analysis software programs. Coupled with a well-designed user interface, Microarray Я US leverages cutting edge Bioconductor packages for researchers with no knowledge in R language. It also enables a more reliable and accurate microarray data analysis and expedites downstream functional analysis of microarray results.

  17. LiF TLD-100 as a dosimeter in high energy proton beam therapy--can it yield accurate results?

    PubMed

    Zullo, John R; Kudchadker, Rajat J; Zhu, X Ronald; Sahoo, Narayan; Gillin, Michael T

    2010-01-01

    In the region of high-dose gradients at the end of the proton range, the stopping power ratio of the protons undergoes significant changes, allowing for a broad spectrum of proton energies to be deposited within a relatively small volume. Because of the potential linear energy transfer dependence of LiF TLD-100 (thermolumescent dosimeter), dose measurements made in the distal fall-off region of a proton beam may be less accurate than those made in regions of low-dose gradients. The purpose of this study is to determine the accuracy and precision of dose measured using TLD-100 for a pristine Bragg peak, particularly in the distal fall-off region. All measurements were made along the central axis of an unmodulated 200-MeV proton beam from a Probeat passive beam-scattering proton accelerator (Hitachi, Ltd., Tokyo, Japan) at varying depths along the Bragg peak. Measurements were made using TLD-100 powder flat packs, placed in a virtual water slab phantom. The measurements were repeated using a parallel plate ionization chamber. The dose measurements using TLD-100 in a proton beam were accurate to within +/-5.0% of the expected dose, previously seen in our past photon and electron measurements. The ionization chamber and the TLD relative dose measurements agreed well with each other. Absolute dose measurements using TLD agreed with ionization chamber measurements to within +/- 3.0 cGy, for an exposure of 100 cGy. In our study, the differences in the dose measured by the ionization chamber and those measured by TLD-100 were minimal, indicating that the accuracy and precision of measurements made in the distal fall-off region of a pristine Bragg peak is within the expected range. Thus, the rapid change in stopping power ratios at the end of the range should not affect such measurements, and TLD-100 may be used with confidence as an in vivo dosimeter for proton beam therapy. Copyright 2010 American Association of Medical Dosimetrists. Published by Elsevier Inc. All rights

  18. LiF TLD-100 as a Dosimeter in High Energy Proton Beam Therapy-Can It Yield Accurate Results?

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

    Zullo, John R.; Kudchadker, Rajat J.; Zhu, X. Ronald

    In the region of high-dose gradients at the end of the proton range, the stopping power ratio of the protons undergoes significant changes, allowing for a broad spectrum of proton energies to be deposited within a relatively small volume. Because of the potential linear energy transfer dependence of LiF TLD-100 (thermolumescent dosimeter), dose measurements made in the distal fall-off region of a proton beam may be less accurate than those made in regions of low-dose gradients. The purpose of this study is to determine the accuracy and precision of dose measured using TLD-100 for a pristine Bragg peak, particularly inmore » the distal fall-off region. All measurements were made along the central axis of an unmodulated 200-MeV proton beam from a Probeat passive beam-scattering proton accelerator (Hitachi, Ltd., Tokyo, Japan) at varying depths along the Bragg peak. Measurements were made using TLD-100 powder flat packs, placed in a virtual water slab phantom. The measurements were repeated using a parallel plate ionization chamber. The dose measurements using TLD-100 in a proton beam were accurate to within {+-}5.0% of the expected dose, previously seen in our past photon and electron measurements. The ionization chamber and the TLD relative dose measurements agreed well with each other. Absolute dose measurements using TLD agreed with ionization chamber measurements to within {+-} 3.0 cGy, for an exposure of 100 cGy. In our study, the differences in the dose measured by the ionization chamber and those measured by TLD-100 were minimal, indicating that the accuracy and precision of measurements made in the distal fall-off region of a pristine Bragg peak is within the expected range. Thus, the rapid change in stopping power ratios at the end of the range should not affect such measurements, and TLD-100 may be used with confidence as an in vivo dosimeter for proton beam therapy.« less

  19. Guidelines for the analysis of free energy calculations.

    PubMed

    Klimovich, Pavel V; Shirts, Michael R; Mobley, David L

    2015-05-01

    Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical-analysis.py, freely available on GitHub as part of the pymbar package (located at http://github.com/choderalab/pymbar), that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope this tool and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations.

  20. Guidelines for the analysis of free energy calculations

    PubMed Central

    Klimovich, Pavel V.; Shirts, Michael R.; Mobley, David L.

    2015-01-01

    Free energy calculations based on molecular dynamics (MD) simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical–analysis.py, freely available on GitHub at https://github.com/choderalab/pymbar–examples, that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope these tools and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations. PMID:25808134

  1. Accurate airway segmentation based on intensity structure analysis and graph-cut

    NASA Astrophysics Data System (ADS)

    Meng, Qier; Kitsaka, Takayuki; Nimura, Yukitaka; Oda, Masahiro; Mori, Kensaku

    2016-03-01

    This paper presents a novel airway segmentation method based on intensity structure analysis and graph-cut. Airway segmentation is an important step in analyzing chest CT volumes for computerized lung cancer detection, emphysema diagnosis, asthma diagnosis, and pre- and intra-operative bronchoscope navigation. However, obtaining a complete 3-D airway tree structure from a CT volume is quite challenging. Several researchers have proposed automated algorithms basically based on region growing and machine learning techniques. However these methods failed to detect the peripheral bronchi branches. They caused a large amount of leakage. This paper presents a novel approach that permits more accurate extraction of complex bronchial airway region. Our method are composed of three steps. First, the Hessian analysis is utilized for enhancing the line-like structure in CT volumes, then a multiscale cavity-enhancement filter is employed to detect the cavity-like structure from the previous enhanced result. In the second step, we utilize the support vector machine (SVM) to construct a classifier for removing the FP regions generated. Finally, the graph-cut algorithm is utilized to connect all of the candidate voxels to form an integrated airway tree. We applied this method to sixteen cases of 3D chest CT volumes. The results showed that the branch detection rate of this method can reach about 77.7% without leaking into the lung parenchyma areas.

  2. Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

    PubMed Central

    Xue, Yi; Skrynnikov, Nikolai R

    2014-01-01

    Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

  3. Fast and accurate mock catalogue generation for low-mass galaxies

    NASA Astrophysics Data System (ADS)

    Koda, Jun; Blake, Chris; Beutler, Florian; Kazin, Eyal; Marin, Felipe

    2016-06-01

    We present an accurate and fast framework for generating mock catalogues including low-mass haloes, based on an implementation of the COmoving Lagrangian Acceleration (COLA) technique. Multiple realisations of mock catalogues are crucial for analyses of large-scale structure, but conventional N-body simulations are too computationally expensive for the production of thousands of realizations. We show that COLA simulations can produce accurate mock catalogues with a moderate computation resource for low- to intermediate-mass galaxies in 1012 M⊙ haloes, both in real and redshift space. COLA simulations have accurate peculiar velocities, without systematic errors in the velocity power spectra for k ≤ 0.15 h Mpc-1, and with only 3-per cent error for k ≤ 0.2 h Mpc-1. We use COLA with 10 time steps and a Halo Occupation Distribution to produce 600 mock galaxy catalogues of the WiggleZ Dark Energy Survey. Our parallelized code for efficient generation of accurate halo catalogues is publicly available at github.com/junkoda/cola_halo.

  4. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1(2)A' potential energy surface.

    PubMed

    Bulut, Niyazi; Kłos, Jacek; Alexander, Millard H

    2012-03-14

    We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J = 140 with the HCl reagent initially selected in the v = 0, j = 0-16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.

  5. Magnetic properties and energy-mapping analysis.

    PubMed

    Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo; Gong, Xingao; Whangbo, Myung-Hwan

    2013-01-28

    The magnetic energy levels of a given magnetic solid are closely packed in energy because the interactions between magnetic ions are weak. Thus, in describing its magnetic properties, one needs to generate its magnetic energy spectrum by employing an appropriate spin Hamiltonian. In this review article we discuss how to determine and specify a necessary spin Hamiltonian in terms of first principles electronic structure calculations on the basis of energy-mapping analysis and briefly survey important concepts and phenomena that one encounters in reading the current literature on magnetic solids. Our discussion is given on a qualitative level from the perspective of magnetic energy levels and electronic structures. The spin Hamiltonian appropriate for a magnetic system should be based on its spin lattice, i.e., the repeat pattern of its strong magnetic bonds (strong spin exchange paths), which requires one to evaluate its Heisenberg spin exchanges on the basis of energy-mapping analysis. Other weaker energy terms such as Dzyaloshinskii-Moriya (DM) spin exchange and magnetocrystalline anisotropy energies, which a spin Hamiltonian must include in certain cases, can also be evaluated by performing energy-mapping analysis. We show that the spin orientation of a transition-metal magnetic ion can be easily explained by considering its split d-block levels as unperturbed states with the spin-orbit coupling (SOC) as perturbation, that the DM exchange between adjacent spin sites can become comparable in strength to the Heisenberg spin exchange when the two spin sites are not chemically equivalent, and that the DM interaction between rare-earth and transition-metal cations is governed largely by the magnetic orbitals of the rare-earth cation.

  6. Lean energy analysis of CNC lathe

    NASA Astrophysics Data System (ADS)

    Liana, N. A.; Amsyar, N.; Hilmy, I.; Yusof, MD

    2018-01-01

    The industrial sector in Malaysia is one of the main sectors that have high percentage of energy demand compared to other sector and this problem may lead to the future power shortage and increasing the production cost of a company. Suitable initiatives should be implemented by the industrial sectors to solve the issues such as by improving the machining system. In the past, the majority of the energy consumption in industry focus on lighting, HVAC and office section usage. Future trend, manufacturing process is also considered to be included in the energy analysis. A study on Lean Energy Analysis in a machining process is presented. Improving the energy efficiency in a lathe machine by enhancing the cutting parameters of turning process is discussed. Energy consumption of a lathe machine was analyzed in order to identify the effect of cutting parameters towards energy consumption. It was found that the combination of parameters for third run (spindle speed: 1065 rpm, depth of cut: 1.5 mm, feed rate: 0.3 mm/rev) was the most preferred and ideal to be used during the turning machining process as it consumed less energy usage.

  7. Exploratory Movement Generates Higher-Order Information That Is Sufficient for Accurate Perception of Scaled Egocentric Distance

    PubMed Central

    Mantel, Bruno; Stoffregen, Thomas A.; Campbell, Alain; Bardy, Benoît G.

    2015-01-01

    Body movement influences the structure of multiple forms of ambient energy, including optics and gravito-inertial force. Some researchers have argued that egocentric distance is derived from inferential integration of visual and non-visual stimulation. We suggest that accurate information about egocentric distance exists in perceptual stimulation as higher-order patterns that extend across optics and inertia. We formalize a pattern that specifies the egocentric distance of a stationary object across higher-order relations between optics and inertia. This higher-order parameter is created by self-generated movement of the perceiver in inertial space relative to the illuminated environment. For this reason, we placed minimal restrictions on the exploratory movements of our participants. We asked whether humans can detect and use the information available in this higher-order pattern. Participants judged whether a virtual object was within reach. We manipulated relations between body movement and the ambient structure of optics and inertia. Judgments were precise and accurate when the higher-order optical-inertial parameter was available. When only optic flow was available, judgments were poor. Our results reveal that participants perceived egocentric distance from the higher-order, optical-inertial consequences of their own exploratory activity. Analysis of participants’ movement trajectories revealed that self-selected movements were complex, and tended to optimize availability of the optical-inertial pattern that specifies egocentric distance. We argue that accurate information about egocentric distance exists in higher-order patterns of ambient energy, that self-generated movement can generate these higher-order patterns, and that these patterns can be detected and used to support perception of egocentric distance that is precise and accurate. PMID:25856410

  8. Forecast and analysis of the ratio of electric energy to terminal energy consumption for global energy internet

    NASA Astrophysics Data System (ADS)

    Wang, Wei; Zhong, Ming; Cheng, Ling; Jin, Lu; Shen, Si

    2018-02-01

    In the background of building global energy internet, it has both theoretical and realistic significance for forecasting and analysing the ratio of electric energy to terminal energy consumption. This paper firstly analysed the influencing factors of the ratio of electric energy to terminal energy and then used combination method to forecast and analyse the global proportion of electric energy. And then, construct the cointegration model for the proportion of electric energy by using influence factor such as electricity price index, GDP, economic structure, energy use efficiency and total population level. At last, this paper got prediction map of the proportion of electric energy by using the combination-forecasting model based on multiple linear regression method, trend analysis method, and variance-covariance method. This map describes the development trend of the proportion of electric energy in 2017-2050 and the proportion of electric energy in 2050 was analysed in detail using scenario analysis.

  9. Towards accurate modeling of noncovalent interactions for protein rigidity analysis.

    PubMed

    Fox, Naomi; Streinu, Ileana

    2013-01-01

    Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all current systems and future

  10. Towards accurate modeling of noncovalent interactions for protein rigidity analysis

    PubMed Central

    2013-01-01

    Background Protein rigidity analysis is an efficient computational method for extracting flexibility information from static, X-ray crystallography protein data. Atoms and bonds are modeled as a mechanical structure and analyzed with a fast graph-based algorithm, producing a decomposition of the flexible molecule into interconnected rigid clusters. The result depends critically on noncovalent atomic interactions, primarily on how hydrogen bonds and hydrophobic interactions are computed and modeled. Ongoing research points to the stringent need for benchmarking rigidity analysis software systems, towards the goal of increasing their accuracy and validating their results, either against each other and against biologically relevant (functional) parameters. We propose two new methods for modeling hydrogen bonds and hydrophobic interactions that more accurately reflect a mechanical model, without being computationally more intensive. We evaluate them using a novel scoring method, based on the B-cubed score from the information retrieval literature, which measures how well two cluster decompositions match. Results To evaluate the modeling accuracy of KINARI, our pebble-game rigidity analysis system, we use a benchmark data set of 20 proteins, each with multiple distinct conformations deposited in the Protein Data Bank. Cluster decompositions for them were previously determined with the RigidFinder method from Gerstein's lab and validated against experimental data. When KINARI's default tuning parameters are used, an improvement of the B-cubed score over a crude baseline is observed in 30% of this data. With our new modeling options, improvements were observed in over 70% of the proteins in this data set. We investigate the sensitivity of the cluster decomposition score with case studies on pyruvate phosphate dikinase and calmodulin. Conclusion To substantially improve the accuracy of protein rigidity analysis systems, thorough benchmarking must be performed on all

  11. Foresight begins with FMEA. Delivering accurate risk assessments.

    PubMed

    Passey, R D

    1999-03-01

    If sufficient factors are taken into account and two- or three-stage analysis is employed, failure mode and effect analysis represents an excellent technique for delivering accurate risk assessments for products and processes, and for relating them to legal liability. This article describes a format that facilitates easy interpretation.

  12. Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation

    NASA Astrophysics Data System (ADS)

    Bellemans, Aurélie; Parente, Alessandro; Magin, Thierry

    2018-04-01

    The present work introduces a novel approach for obtaining reduced chemistry representations of large kinetic mechanisms in strong non-equilibrium conditions. The need for accurate reduced-order models arises from compression of large ab initio quantum chemistry databases for their use in fluid codes. The method presented in this paper builds on existing physics-based strategies and proposes a new approach based on the combination of a simple coarse grain model with Principal Component Analysis (PCA). The internal energy levels of the chemical species are regrouped in distinct energy groups with a uniform lumping technique. Following the philosophy of machine learning, PCA is applied on the training data provided by the coarse grain model to find an optimally reduced representation of the full kinetic mechanism. Compared to recently published complex lumping strategies, no expert judgment is required before the application of PCA. In this work, we will demonstrate the benefits of the combined approach, stressing its simplicity, reliability, and accuracy. The technique is demonstrated by reducing the complex quantum N2(g+1Σ) -N(S4u ) database for studying molecular dissociation and excitation in strong non-equilibrium. Starting from detailed kinetics, an accurate reduced model is developed and used to study non-equilibrium properties of the N2(g+1Σ) -N(S4u ) system in shock relaxation simulations.

  13. SWOT analysis of the renewable energy sources in Romania - case study: solar energy

    NASA Astrophysics Data System (ADS)

    Lupu, A. G.; Dumencu, A.; Atanasiu, M. V.; Panaite, C. E.; Dumitrașcu, Gh; Popescu, A.

    2016-08-01

    The evolution of energy sector worldwide triggered intense preoccupation on both finding alternative renewable energy sources and environmental issues. Romania is considered to have technological potential and geographical location suitable to renewable energy usage for electricity generation. But this high potential is not fully exploited in the context of policies and regulations adopted globally, and more specific, European Union (EU) environmental and energy strategies and legislation related to renewable energy sources. This SWOT analysis of solar energy source presents the state of the art, potential and future prospects for development of renewable energy in Romania. The analysis concluded that the development of solar energy sector in Romania depends largely on: viability of legislative framework on renewable energy sources, increased subsidies for solar R&D, simplified methodology of green certificates, and educating the public, investors, developers and decision-makers.

  14. Accurate quantitative CF-LIBS analysis of both major and minor elements in alloys via iterative correction of plasma temperature and spectral intensity

    NASA Astrophysics Data System (ADS)

    Shuxia, ZHAO; Lei, ZHANG; Jiajia, HOU; Yang, ZHAO; Wangbao, YIN; Weiguang, MA; Lei, DONG; Liantuan, XIAO; Suotang, JIA

    2018-03-01

    The chemical composition of alloys directly determines their mechanical behaviors and application fields. Accurate and rapid analysis of both major and minor elements in alloys plays a key role in metallurgy quality control and material classification processes. A quantitative calibration-free laser-induced breakdown spectroscopy (CF-LIBS) analysis method, which carries out combined correction of plasma temperature and spectral intensity by using a second-order iterative algorithm and two boundary standard samples, is proposed to realize accurate composition measurements. Experimental results show that, compared to conventional CF-LIBS analysis, the relative errors for major elements Cu and Zn and minor element Pb in the copper-lead alloys has been reduced from 12%, 26% and 32% to 1.8%, 2.7% and 13.4%, respectively. The measurement accuracy for all elements has been improved substantially.

  15. Work with Us | Energy Analysis | NREL

    Science.gov Websites

    , and local levels; and industry use NREL analysis, data, models, and tools to make critical energy and academia make us well-positioned to help solve the most important energy challenges: Yours

  16. Resolution-Enhanced Harmonic and Interharmonic Measurement for Power Quality Analysis in Cyber-Physical Energy System.

    PubMed

    Liu, Yanchi; Wang, Xue; Liu, Youda; Cui, Sujin

    2016-06-27

    Power quality analysis issues, especially the measurement of harmonic and interharmonic in cyber-physical energy systems, are addressed in this paper. As new situations are introduced to the power system, the impact of electric vehicles, distributed generation and renewable energy has introduced extra demands to distributed sensors, waveform-level information and power quality data analytics. Harmonics and interharmonics, as the most significant disturbances, require carefully designed detection methods for an accurate measurement of electric loads whose information is crucial to subsequent analyzing and control. This paper gives a detailed description of the power quality analysis framework in networked environment and presents a fast and resolution-enhanced method for harmonic and interharmonic measurement. The proposed method first extracts harmonic and interharmonic components efficiently using the single-channel version of Robust Independent Component Analysis (RobustICA), then estimates the high-resolution frequency from three discrete Fourier transform (DFT) samples with little additional computation, and finally computes the amplitudes and phases with the adaptive linear neuron network. The experiments show that the proposed method is time-efficient and leads to a better accuracy of the simulated and experimental signals in the presence of noise and fundamental frequency deviation, thus providing a deeper insight into the (inter)harmonic sources or even the whole system.

  17. Resolution-Enhanced Harmonic and Interharmonic Measurement for Power Quality Analysis in Cyber-Physical Energy System

    PubMed Central

    Liu, Yanchi; Wang, Xue; Liu, Youda; Cui, Sujin

    2016-01-01

    Power quality analysis issues, especially the measurement of harmonic and interharmonic in cyber-physical energy systems, are addressed in this paper. As new situations are introduced to the power system, the impact of electric vehicles, distributed generation and renewable energy has introduced extra demands to distributed sensors, waveform-level information and power quality data analytics. Harmonics and interharmonics, as the most significant disturbances, require carefully designed detection methods for an accurate measurement of electric loads whose information is crucial to subsequent analyzing and control. This paper gives a detailed description of the power quality analysis framework in networked environment and presents a fast and resolution-enhanced method for harmonic and interharmonic measurement. The proposed method first extracts harmonic and interharmonic components efficiently using the single-channel version of Robust Independent Component Analysis (RobustICA), then estimates the high-resolution frequency from three discrete Fourier transform (DFT) samples with little additional computation, and finally computes the amplitudes and phases with the adaptive linear neuron network. The experiments show that the proposed method is time-efficient and leads to a better accuracy of the simulated and experimental signals in the presence of noise and fundamental frequency deviation, thus providing a deeper insight into the (inter)harmonic sources or even the whole system. PMID:27355946

  18. Low energy analysis techniques for CUORE

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

    Alduino, C.; Alfonso, K.; Artusa, D. R.

    CUORE is a tonne-scale cryogenic detector operating at the Laboratori Nazionali del Gran Sasso (LNGS) that uses tellurium dioxide bolometers to search for neutrinoless double-beta decay of 130Te. CUORE is also suitable to search for low energy rare events such as solar axions or WIMP scattering, thanks to its ultra-low background and large target mass. However, to conduct such sensitive searches requires improving the energy threshold to 10 keV. Here in this article, we describe the analysis techniques developed for the low energy analysis of CUORE-like detectors, using the data acquired from November 2013 to March 2015 by CUORE-0, amore » single-tower prototype designed to validate the assembly procedure and new cleaning techniques of CUORE. We explain the energy threshold optimization, continuous monitoring of the trigger efficiency, data and event selection, and energy calibration at low energies in detail. We also present the low energy background spectrum of CUORE-0 below 60keV. Finally, we report the sensitivity of CUORE to WIMP annual modulation using the CUORE-0 energy threshold and background, as well as an estimate of the uncertainty on the nuclear quenching factor from nuclear recoils inCUORE-0.« less

  19. Low energy analysis techniques for CUORE

    DOE PAGES

    Alduino, C.; Alfonso, K.; Artusa, D. R.; ...

    2017-12-12

    CUORE is a tonne-scale cryogenic detector operating at the Laboratori Nazionali del Gran Sasso (LNGS) that uses tellurium dioxide bolometers to search for neutrinoless double-beta decay of 130Te. CUORE is also suitable to search for low energy rare events such as solar axions or WIMP scattering, thanks to its ultra-low background and large target mass. However, to conduct such sensitive searches requires improving the energy threshold to 10 keV. Here in this article, we describe the analysis techniques developed for the low energy analysis of CUORE-like detectors, using the data acquired from November 2013 to March 2015 by CUORE-0, amore » single-tower prototype designed to validate the assembly procedure and new cleaning techniques of CUORE. We explain the energy threshold optimization, continuous monitoring of the trigger efficiency, data and event selection, and energy calibration at low energies in detail. We also present the low energy background spectrum of CUORE-0 below 60keV. Finally, we report the sensitivity of CUORE to WIMP annual modulation using the CUORE-0 energy threshold and background, as well as an estimate of the uncertainty on the nuclear quenching factor from nuclear recoils inCUORE-0.« less

  20. Comparative analysis of wind energy production in Oklahoma

    NASA Astrophysics Data System (ADS)

    Ermilova, Ekaterina Alexeevna

    Scope and method of study. In the last decades humanity has realized the necessity of developing alternative energy sources for its efficient economic development and simple survival in the future. During the last 30 years major improvements were made in renewable energy technologies and they started to become competitive with traditional energy sources (fossil fuels), especially with consideration of external costs. Among the renewable energy sources, wind energy is one of the cheapest and fastest growing nowadays. Oklahoma is a very promising site for wind energy development considering its excellent wind resources. Developing wind energy can allow not only electricity production for in-state consumption, but also exporting to other states. The development of wind energy could encourage economic growth with very few adverse impacts on the environment. However, traditional energy sources are still the cheapest and, thus, the introduction of the wind energy in Oklahoma should be critically analyzed from economic, ecological and social points of view. The goal of this study is to conduct analysis of wind energy electricity production in Oklahoma on the four main stages: (1) Investment Analysis from Private Perspective: Calculate present value net benefits for wind energy and traditional energy (natural gas), make sure that both of them are positive. (2) Investment Analysis from Social Perspective: Evaluate present value net private benefits (PVNPB) and present value net social benefit from both projects (PVNSB). (3) Government Subsidy Analysis: recognize the necessity of the subsidies and evaluate the amount of subsidies if any. (4) Investment Analysis from a Geographic Perspective: determine economic feasibility of wind power generation for 77 Oklahoma counties. Findings and conclusions. The final output of the study is the recommendations concerning wind energy development in Oklahoma with consideration of economic efficiency, ecological and social impacts. Study

  1. Accurate palm vein recognition based on wavelet scattering and spectral regression kernel discriminant analysis

    NASA Astrophysics Data System (ADS)

    Elnasir, Selma; Shamsuddin, Siti Mariyam; Farokhi, Sajad

    2015-01-01

    Palm vein recognition (PVR) is a promising new biometric that has been applied successfully as a method of access control by many organizations, which has even further potential in the field of forensics. The palm vein pattern has highly discriminative features that are difficult to forge because of its subcutaneous position in the palm. Despite considerable progress and a few practical issues, providing accurate palm vein readings has remained an unsolved issue in biometrics. We propose a robust and more accurate PVR method based on the combination of wavelet scattering (WS) with spectral regression kernel discriminant analysis (SRKDA). As the dimension of WS generated features is quite large, SRKDA is required to reduce the extracted features to enhance the discrimination. The results based on two public databases-PolyU Hyper Spectral Palmprint public database and PolyU Multi Spectral Palmprint-show the high performance of the proposed scheme in comparison with state-of-the-art methods. The proposed approach scored a 99.44% identification rate and a 99.90% verification rate [equal error rate (EER)=0.1%] for the hyperspectral database and a 99.97% identification rate and a 99.98% verification rate (EER=0.019%) for the multispectral database.

  2. A mechanical energy analysis of gait initiation

    NASA Technical Reports Server (NTRS)

    Miller, C. A.; Verstraete, M. C.

    1999-01-01

    The analysis of gait initiation (the transient state between standing and walking) is an important diagnostic tool to study pathologic gait and to evaluate prosthetic devices. While past studies have quantified mechanical energy of the body during steady-state gait, to date no one has computed the mechanical energy of the body during gait initiation. In this study, gait initiation in seven normal male subjects was studied using a mechanical energy analysis to compute total body energy. The data showed three separate states: quiet standing, gait initiation, and steady-state gait. During gait initiation, the trends in the energy data for the individual segments were similar to those seen during steady-state gait (and in Winter DA, Quanbury AO, Reimer GD. Analysis of instantaneous energy of normal gait. J Biochem 1976;9:253-257), but diminished in amplitude. However, these amplitudes increased to those seen in steady-state during the gait initiation event (GIE), with the greatest increase occurring in the second step due to the push-off of the foundation leg. The baseline level of mechanical energy was due to the potential energy of the individual segments, while the cyclic nature of the data was indicative of the kinetic energy of the particular leg in swing phase during that step. The data presented showed differences in energy trends during gait initiation from those of steady state, thereby demonstrating the importance of this event in the study of locomotion.

  3. Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory.

    PubMed

    Dereli, Büsra; Ortuño, Manuel A; Cramer, Christopher J

    2018-04-17

    Copper is ubiquitous and its one-electron redox chemistry is central to many catalytic processes. Modeling such chemistry requires electronic structure methods capable of the accurate prediction of ionization energies (IEs) for compounds including copper in different oxidation states and supported by various ligands. Herein, we estimate IEs for 12 mononuclear Cu species previously reported in the literature by using 21 modern density functionals and the DLPNO-CCSD(T) wave function theory model; we consider extrapolated values of the latter to provide reference values of acceptable accuracy. Our results reveal a considerable diversity in functional performance. Although there is nearly always at least one functional that performs well for any given species, there are none that do so for every member of the test set, and certain cases are particularly pathological. Over the entire test set, the SOGGA11-X functional performs best with a mean unsigned error (MUE) of 0.22 eV. PBE0, ωB97X-D, CAM-B3LYP, M11-L, B3LYP, and M11 exhibit MUEs ranging between 0.23 and 0.34 eV. When including relativistic effects with the zero-order regular approximation, ωB97X-D, CAM-B3LYP, and PBE0 are found to provide the best accuracy. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Kinetic energy definition in velocity Verlet integration for accurate pressure evaluation

    NASA Astrophysics Data System (ADS)

    Jung, Jaewoon; Kobayashi, Chigusa; Sugita, Yuji

    2018-04-01

    In molecular dynamics (MD) simulations, a proper definition of kinetic energy is essential for controlling pressure as well as temperature in the isothermal-isobaric condition. The virial theorem provides an equation that connects the average kinetic energy with the product of particle coordinate and force. In this paper, we show that the theorem is satisfied in MD simulations with a larger time step and holonomic constraints of bonds, only when a proper definition of kinetic energy is used. We provide a novel definition of kinetic energy, which is calculated from velocities at the half-time steps (t - Δt/2 and t + Δt/2) in the velocity Verlet integration method. MD simulations of a 1,2-dispalmitoyl-sn-phosphatidylcholine (DPPC) lipid bilayer and a water box using the kinetic energy definition could reproduce the physical properties in the isothermal-isobaric condition properly. We also develop a multiple time step (MTS) integration scheme with the kinetic energy definition. MD simulations with the MTS integration for the DPPC and water box systems provided the same quantities as the velocity Verlet integration method, even when the thermostat and barostat are updated less frequently.

  5. Kinetic energy definition in velocity Verlet integration for accurate pressure evaluation.

    PubMed

    Jung, Jaewoon; Kobayashi, Chigusa; Sugita, Yuji

    2018-04-28

    In molecular dynamics (MD) simulations, a proper definition of kinetic energy is essential for controlling pressure as well as temperature in the isothermal-isobaric condition. The virial theorem provides an equation that connects the average kinetic energy with the product of particle coordinate and force. In this paper, we show that the theorem is satisfied in MD simulations with a larger time step and holonomic constraints of bonds, only when a proper definition of kinetic energy is used. We provide a novel definition of kinetic energy, which is calculated from velocities at the half-time steps (t - Δt/2 and t + Δt/2) in the velocity Verlet integration method. MD simulations of a 1,2-dispalmitoyl-sn-phosphatidylcholine (DPPC) lipid bilayer and a water box using the kinetic energy definition could reproduce the physical properties in the isothermal-isobaric condition properly. We also develop a multiple time step (MTS) integration scheme with the kinetic energy definition. MD simulations with the MTS integration for the DPPC and water box systems provided the same quantities as the velocity Verlet integration method, even when the thermostat and barostat are updated less frequently.

  6. Energy Autonomous Wireless Water Meter with Integrated Turbine Driven Energy Harvester

    NASA Astrophysics Data System (ADS)

    Becker, P.; Folkmer, B.; Goepfert, R.; Hoffmann, D.; Willmann, A.; Manoli, Y.

    2013-12-01

    Accurate meter reading is the fundamental task of the home water system for the handling of payments. Meters need to be read correctly, to avoid an effect of adding events that increase unnecessary cost and create customer dissatisfaction. This paper presents a fully integrated wireless, energy autonomous water metering system based on the European Standard EN 13757 "Communication systems for meters and remote reading of meters". The system can be used in multiple water metering scenarios. No maintenance will be required and the system will provide precise and secure data transmission as well as timely and accurate recording of the consumption of water. The identification of any leakages will be improved through the analysis of the actual quantity supplied and recorded by the meters. The system is powered by an energy harvester, based on a water driven turbine wheel that is directly coupled to an electromagnetic energy transducer. The power delivered by the generator is dependent of the amount of flowing water and the pressure in the water pipes. Therefor the power is commonly non-continuous, fluctuant and unstable in the voltage amplitude. To be able to report the meter readings at all times, the system needs to be powered not only in times when the energy harvester delivers energy. Therefor an energy buffer, that stores the harvested energy, is installed to compensate the energy requirement between the actual generator output and the energy consumption of the application. Besides a complete system overview, the presentation will focus on the power management and energy aware battery charging circuitry. The design, fabrication, measuring results and the preparations for field tests in rural and urban environment will be presented and discussed.

  7. Accurate approximation of in-ecliptic trajectories for E-sail with constant pitch angle

    NASA Astrophysics Data System (ADS)

    Huo, Mingying; Mengali, Giovanni; Quarta, Alessandro A.

    2018-05-01

    Propellantless continuous-thrust propulsion systems, such as electric solar wind sails, may be successfully used for new space missions, especially those requiring high-energy orbit transfers. When the mass-to-thrust ratio is sufficiently large, the spacecraft trajectory is characterized by long flight times with a number of revolutions around the Sun. The corresponding mission analysis, especially when addressed within an optimal context, requires a significant amount of simulation effort. Analytical trajectories are therefore useful aids in a preliminary phase of mission design, even though exact solution are very difficult to obtain. The aim of this paper is to present an accurate, analytical, approximation of the spacecraft trajectory generated by an electric solar wind sail with a constant pitch angle, using the latest mathematical model of the thrust vector. Assuming a heliocentric circular parking orbit and a two-dimensional scenario, the simulation results show that the proposed equations are able to accurately describe the actual spacecraft trajectory for a long time interval when the propulsive acceleration magnitude is sufficiently small.

  8. Improved modified energy ratio method using a multi-window approach for accurate arrival picking

    NASA Astrophysics Data System (ADS)

    Lee, Minho; Byun, Joongmoo; Kim, Dowan; Choi, Jihun; Kim, Myungsun

    2017-04-01

    To identify accurately the location of microseismic events generated during hydraulic fracture stimulation, it is necessary to detect the first break of the P- and S-wave arrival times recorded at multiple receivers. These microseismic data often contain high-amplitude noise, which makes it difficult to identify the P- and S-wave arrival times. The short-term-average to long-term-average (STA/LTA) and modified energy ratio (MER) methods are based on the differences in the energy densities of the noise and signal, and are widely used to identify the P-wave arrival times. The MER method yields more consistent results than the STA/LTA method for data with a low signal-to-noise (S/N) ratio. However, although the MER method shows good results regardless of the delay of the signal wavelet for signals with a high S/N ratio, it may yield poor results if the signal is contaminated by high-amplitude noise and does not have the minimum delay. Here we describe an improved MER (IMER) method, whereby we apply a multiple-windowing approach to overcome the limitations of the MER method. The IMER method contains calculations of an additional MER value using a third window (in addition to the original MER window), as well as the application of a moving average filter to each MER data point to eliminate high-frequency fluctuations in the original MER distributions. The resulting distribution makes it easier to apply thresholding. The proposed IMER method was applied to synthetic and real datasets with various S/N ratios and mixed-delay wavelets. The results show that the IMER method yields a high accuracy rate of around 80% within five sample errors for the synthetic datasets. Likewise, in the case of real datasets, 94.56% of the P-wave picking results obtained by the IMER method had a deviation of less than 0.5 ms (corresponding to 2 samples) from the manual picks.

  9. Accurate potential energy surface for the 1(2)A' state of NH(2): scaling of external correlation versus extrapolation to the complete basis set limit.

    PubMed

    Li, Y Q; Varandas, A J C

    2010-09-16

    An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system which is suitable for dynamics and kinetics studies of the reactions of N(2D) + H2(X1Sigmag+) NH(a1Delta) + H(2S) and their isotopomeric variants. It is obtained by fitting ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set, after slightly correcting semiempirically the dynamical correlation using the double many-body expansion-scaled external correlation method. The function so obtained is compared in detail with a potential energy surface of the same family obtained by extrapolating the calculated raw energies to the complete basis set limit. The topographical features of the novel global potential energy surface are examined in detail and found to be in general good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel function has been built so as to become degenerate at linear geometries with the ground-state potential energy surface of A'' symmetry reported by our group, where both form a Renner-Teller pair.

  10. Restriction Site Tiling Analysis: accurate discovery and quantitative genotyping of genome-wide polymorphisms using nucleotide arrays

    PubMed Central

    2010-01-01

    High-throughput genotype data can be used to identify genes important for local adaptation in wild populations, phenotypes in lab stocks, or disease-related traits in human medicine. Here we advance microarray-based genotyping for population genomics with Restriction Site Tiling Analysis. The approach simultaneously discovers polymorphisms and provides quantitative genotype data at 10,000s of loci. It is highly accurate and free from ascertainment bias. We apply the approach to uncover genomic differentiation in the purple sea urchin. PMID:20403197

  11. Accurate determination of Brillouin frequency based on cross recurrence plot analysis in Brillouin distributed fiber sensor

    NASA Astrophysics Data System (ADS)

    Haneef, Shahna M.; Srijith, K.; Venkitesh, D.; Srinivasan, B.

    2017-04-01

    We propose and demonstrate the use of cross recurrence plot analysis (CRPA) to accurately determine the Brillouin shift due to strain and temperature in a Brillouin distributed fiber sensor. This signal processing technique, which is implemented in Brillouin sensors for the first time relies on apriori data i.e, the lineshape of the Brillouin gain spectrum and its similarity with the spectral features measured at different locations along the fiber. Analytical and experimental investigation of the proposed scheme is presented in this paper.

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

    NASA Astrophysics Data System (ADS)

    Groncki, P. J.

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

  13. Analysis and Optimization of Building Energy Consumption

    NASA Astrophysics Data System (ADS)

    Chuah, Jun Wei

    Energy is one of the most important resources required by modern human society. In 2010, energy expenditures represented 10% of global gross domestic product (GDP). By 2035, global energy consumption is expected to increase by more than 50% from current levels. The increased pace of global energy consumption leads to significant environmental and socioeconomic issues: (i) carbon emissions, from the burning of fossil fuels for energy, contribute to global warming, and (ii) increased energy expenditures lead to reduced standard of living. Efficient use of energy, through energy conservation measures, is an important step toward mitigating these effects. Residential and commercial buildings represent a prime target for energy conservation, comprising 21% of global energy consumption and 40% of the total energy consumption in the United States. This thesis describes techniques for the analysis and optimization of building energy consumption. The thesis focuses on building retrofits and building energy simulation as key areas in building energy optimization and analysis. The thesis first discusses and evaluates building-level renewable energy generation as a solution toward building energy optimization. The thesis next describes a novel heating system, called localized heating. Under localized heating, building occupants are heated individually by directed radiant heaters, resulting in a considerably reduced heated space and significant heating energy savings. To support localized heating, a minimally-intrusive indoor occupant positioning system is described. The thesis then discusses occupant-level sensing (OLS) as the next frontier in building energy optimization. OLS captures the exact environmental conditions faced by each building occupant, using sensors that are carried by all building occupants. The information provided by OLS enables fine-grained optimization for unprecedented levels of energy efficiency and occupant comfort. The thesis also describes a retrofit

  14. ANALYSIS OF WATER AND ENERGY FLUXES USING SATELLITE, ENERGY BALANCE MODELING AND OBSERVATIONS (Invited)

    NASA Astrophysics Data System (ADS)

    Irmak, A.

    2009-12-01

    Surface energy fluxes, including net radiation (Rn), sensible heat (H), latent heat (LE), and soil heat flux (G) are critical in surface energy balance of any terrain or landscapes. Estimation or measurement of these energy fluxes is important for completing the water balance in terrestrial ecosystems, and therefore accurately predicting the effects of global climate and land use change. The objectives of this study were to (1) use METRICtm (Mapping Evapotranspiration at high Resolution using Internalized Calibration) model for estimating land surface energy fluxes in Nebraska (NE) by utilizing satellite remote sensing data, (2) identify model bias in energy balance components compared with measurements from Bowen Ratio Energy Balance System (BREBS) in a subsurface drip-irrigated maize field in South-central Nebraska, and (3) understand the partitioning of available energy into latent heat for corn and soybean cropping systems at large scale. A total of 15 Landsat images were processed to estimate instantaneous surface energy fluxes at Landsat overpasses with METRIC model. Results showed that the model predictions of the surface energy fluxes and daily evapotranspiration were correlated well with the BREBS measurements. There is a need, however, to test the performance of the model with in-situ observations in other locations with different dataset before utilizing it for crucial water regulatory and policy decisions. The METRICtm approach illustrated how an ‘off-the-shelf’ model can be applied operationally over a significant time period and how that model behaves. The findings makes considerable contribution to our understanding of estimating land surface energy fluxes using remote sensing approach and experimentally describes the operational characteristics of METRICtm and presents its limitations.

  15. Towards accurate free energy calculations in ligand protein-binding studies.

    PubMed

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  16. Home Performance with ENERGY STAR: Utility Bill Analysis on Homes Participating in Austin Energy's Program

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

    Belzer, D.; Mosey, G.; Plympton, P.

    2007-07-01

    Home Performance with ENERGY STAR (HPwES) is a jointly managed program of the U.S. Department of Energy (DOE) and the U.S. Environmental Protection Agency (EPA). This program focuses on improving energy efficiency in existing homes via a whole-house approach to assessing and improving a home's energy performance, and helping to protect the environment. As one of HPwES's local sponsors, Austin Energy's HPwES program offers a complete home energy analysis and a list of recommendations for efficiency improvements, along with cost estimates. To determine the benefits of this program, the National Renewable Energy Laboratory (NREL) collaborated with the Pacific Northwest Nationalmore » Laboratory (PNNL) to conduct a statistical analysis using energy consumption data of HPwES homes provided by Austin Energy. This report provides preliminary estimates of average savings per home from the HPwES Loan Program for the period 1998 through 2006. The results from this preliminary analysis suggest that the HPwES program sponsored by Austin Energy had a very significant impact on reducing average cooling electricity for participating households. Overall, average savings were in the range of 25%-35%, and appear to be robust under various criteria for the number of households included in the analysis.« less

  17. Geospatial Data Sciences | Energy Analysis | NREL

    Science.gov Websites

    , demographics, and the earth's physical geography to provide the foundation for energy analysis and decision -making. Photo of two people discussing a map. Geospatial Analysis Our geographic information system

  18. Geodetic analysis of disputed accurate qibla direction

    NASA Astrophysics Data System (ADS)

    Saksono, Tono; Fulazzaky, Mohamad Ali; Sari, Zamah

    2018-04-01

    Muslims perform the prayers facing towards the correct qibla direction would be the only one of the practical issues in linking theoretical studies with practice. The concept of facing towards the Kaaba in Mecca during the prayers has long been the source of controversy among the muslim communities to not only in poor and developing countries but also in developed countries. The aims of this study were to analyse the geodetic azimuths of qibla calculated using three different models of the Earth. The use of ellipsoidal model of the Earth could be the best method for determining the accurate direction of Kaaba from anywhere on the Earth's surface. A muslim cannot direct himself towards the qibla correctly if he cannot see the Kaaba due to setting out process and certain motions during the prayer this can significantly shift the qibla direction from the actual position of the Kaaba. The requirement of muslim prayed facing towards the Kaaba is more as spiritual prerequisite rather than physical evidence.

  19. Comparative Lifecycle Energy Analysis: Theory and Practice.

    ERIC Educational Resources Information Center

    Morris, Jeffrey; Canzoneri, Diana

    1992-01-01

    Explores the position that more energy is conserved through recycling secondary materials than is generated from municipal solid waste incineration. Discusses one component of a lifecycle analysis--a comparison of energy requirements for manufacturing competing products. Includes methodological issues, energy cost estimates, and difficulties…

  20. Rural energy survey and cost-effectiveness analysis of renewable-energy technologies for a Philippine Island community

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

    Manibog, F.R.

    1982-01-01

    This study presents the methodology and results of: (1) a rural energy survey that was conducted in a Philippine island community; and (2) a cost-effectiveness analysis of selected conventional and renewable-energy technologies. The rural energy survey section compares different survey techniques and analyzes energy utilization by providing: (1) a breakdown of energy flows and use patterns; (2) information on energy prices, ownership patterns, social relations, and their effects in terms of differential access to energy sources; (3) per household and per capita consumption figures; and (4) a village energy-consumption table. Correlation analysis is used to determine if the stratified, independentmore » socio-economic variables are indicators for dependent energy variables. Results of the economic analysis indicate that renewable-energy technologies are already least-cost alternatives to diesel generation in the village case study. The sensitivity analysis also shows that these technologies remain the least-cost options even if their capital costs were underestimated. The findings of the study are useful to the current Philippine renewable-energy program in terms of providing: (1) information essential for determining end-users' priority energy needs and for improving technology choice and project design; and (2) justification for promoting auto-generation based on renewable energy sources as alternatives to diesel fuel.« less

  1. Coupled dynamics analysis of wind energy systems

    NASA Technical Reports Server (NTRS)

    Hoffman, J. A.

    1977-01-01

    A qualitative description of all key elements of a complete wind energy system computer analysis code is presented. The analysis system addresses the coupled dynamics characteristics of wind energy systems, including the interactions of the rotor, tower, nacelle, power train, control system, and electrical network. The coupled dynamics are analyzed in both the frequency and time domain to provide the basic motions and loads data required for design, performance verification and operations analysis activities. Elements of the coupled analysis code were used to design and analyze candidate rotor articulation concepts. Fundamental results and conclusions derived from these studies are presented.

  2. Noise-free accurate count of microbial colonies by time-lapse shadow image analysis.

    PubMed

    Ogawa, Hiroyuki; Nasu, Senshi; Takeshige, Motomu; Funabashi, Hisakage; Saito, Mikako; Matsuoka, Hideaki

    2012-12-01

    Microbial colonies in food matrices could be counted accurately by a novel noise-free method based on time-lapse shadow image analysis. An agar plate containing many clusters of microbial colonies and/or meat fragments was trans-illuminated to project their 2-dimensional (2D) shadow images on a color CCD camera. The 2D shadow images of every cluster distributed within a 3-mm thick agar layer were captured in focus simultaneously by means of a multiple focusing system, and were then converted to 3-dimensional (3D) shadow images. By time-lapse analysis of the 3D shadow images, it was determined whether each cluster comprised single or multiple colonies or a meat fragment. The analytical precision was high enough to be able to distinguish a microbial colony from a meat fragment, to recognize an oval image as two colonies contacting each other, and to detect microbial colonies hidden under a food fragment. The detection of hidden colonies is its outstanding performance in comparison with other systems. The present system attained accuracy for counting fewer than 5 colonies and is therefore of practical importance. Copyright © 2012 Elsevier B.V. All rights reserved.

  3. Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition.

    PubMed

    Broecker, Sebastian; Herre, Sieglinde; Wüst, Bernhard; Zweigenbaum, Jerry; Pragst, Fritz

    2011-04-01

    A library of collision-induced dissociation (CID) accurate mass spectra has been developed for efficient use of liquid chromatography in combination with hybrid quadrupole time-of-flight mass spectrometry (LC-QTOF-MS) as a tool in systematic toxicological analysis. The mass spectra (Δm < 3 ppm) of more than 2,500 illegal and therapeutic drugs, pesticides, alkaloids, other toxic chemicals and metabolites were measured, by use of an Agilent 6530 instrument, by flow-injection of 1 ng of the pure substances in aqueous ammonium formate-formic acid-methanol, with positive and negative electrospray-ionization (ESI), selection of the protonated or deprotonated molecules [M+H](+) or [M-H](-) by the quadrupole, and collision induced dissociation (CID) with nitrogen as collision gas at CID energies of 10, 20, and 40 eV. The fragment mass spectra were controlled for structural plausibility, corrected by recalculation to the theoretical fragment masses and added to a database of accurate mass data and molecular formulas of more than 7,500 toxicologically relevant substances to form the "database and library of toxic compounds". For practical evaluation, blood and urine samples were spiked with a mixture of 33 drugs at seven concentrations between 0.5 and 500 ng mL(-1), prepared by dichloromethane extraction or protein precipitation, and analyzed by LC-QTOF-MS in data-dependent acquisition mode. Unambiguous identification by library search was possible for typical basic drugs down to 0.5-2 ng mL(-1) and for benzodiazepines down to 2-20 ng mL(-1). The efficiency of the method was also demonstrated by re-analysis of venous blood samples from 50 death cases and comparison with previous results. In conclusion, LC-QTOF-MS in data-dependent acquisition mode combined with an accurate mass database and CID spectra library seemed to be one of the most efficient tools for systematic toxicological analysis.

  4. Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

    PubMed

    Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

    2016-09-09

    The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

  5. Single-Family Energy Auditor Job Task Analysis

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

    Head, Heather R.; Kurnik, Charles W.

    The National Renewable Energy Laboratory (NREL) is contracted by the U.S. Department of Energy (DOE) Weatherization Assistance Program (WAP) to develop and maintain the resources under the Guidelines for Home Energy Professionals (GHEP) project. As part of the GHEP strategy to increase the quality of work conducted for single-family, residential energy-efficiency retrofits, the Home Energy Professionals Job Task Analysis are used as the foundation for quality training programs and trainers.

  6. Energy and Energy Cost Savings Analysis of the 2015 IECC for Commercial Buildings

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

    Zhang, Jian; Xie, YuLong; Athalye, Rahul A.

    As required by statute (42 USC 6833), DOE recently issued a determination that ANSI/ASHRAE/IES Standard 90.1-2013 would achieve greater energy efficiency in buildings subject to the code compared to the 2010 edition of the standard. Pacific Northwest National Laboratory (PNNL) conducted an energy savings analysis for Standard 90.1-2013 in support of its determination . While Standard 90.1 is the model energy standard for commercial and multi-family residential buildings over three floors (42 USC 6833), many states have historically adopted the International Energy Conservation Code (IECC) for both residential and commercial buildings. This report provides an assessment as to whether buildingsmore » constructed to the commercial energy efficiency provisions of the 2015 IECC would save energy and energy costs as compared to the 2012 IECC. PNNL also compared the energy performance of the 2015 IECC with the corresponding Standard 90.1-2013. The goal of this analysis is to help states and local jurisdictions make informed decisions regarding model code adoption.« less

  7. Accurate thermoelastic tensor and acoustic velocities of NaCl

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

    Marcondes, Michel L., E-mail: michel@if.usp.br; Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455; Shukla, Gaurav, E-mail: shukla@physics.umn.edu

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor bymore » using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.« less

  8. Interrupted infusion of echocardiographic contrast as a basis for accurate measurement of myocardial perfusion: ex vivo validation and analysis procedures.

    PubMed

    Toledo, Eran; Collins, Keith A; Williams, Ursula; Lammertin, Georgeanne; Bolotin, Gil; Raman, Jai; Lang, Roberto M; Mor-Avi, Victor

    2005-12-01

    Echocardiographic quantification of myocardial perfusion is based on analysis of contrast replenishment after destructive high-energy ultrasound impulses (flash-echo). This technique is limited by nonuniform microbubble destruction and the dependency on exponential fitting of a small number of noisy time points. We hypothesized that brief interruptions of contrast infusion (ICI) would result in uniform contrast clearance followed by slow replenishment and, thus, would allow analysis from multiple data points without exponential fitting. Electrocardiographic-triggered images were acquired in 14 isolated rabbit hearts (Langendorff) at 3 levels of coronary flow (baseline, 50%, and 15%) during contrast infusion (Definity) with flash-echo and with a 20-second infusion interruption. Myocardial videointensity was measured over time from flash-echo sequences, from which characteristic constant beta was calculated using an exponential fit. Peak contrast inflow rate was calculated from ICI data using analysis of local time derivatives. Computer simulations were used to investigate the effects of noise on the accuracy of peak contrast inflow rate and beta calculations. ICI resulted in uniform contrast clearance and baseline replenishment times of 15 to 25 cardiac cycles. Calculated peak contrast inflow rate followed the changes in coronary flow in all hearts at both levels of reduced flow (P < .05) and had a low intermeasurement variability of 7 +/- 6%. With flash-echo, contrast clearance was less uniform and baseline replenishment times were only 4 to 6 cardiac cycles. beta Decreased significantly only at 15% flow, and had intermeasurement variability of 42 +/- 33%. Computer simulations showed that measurement errors in both perfusion indices increased with noise, but beta had larger errors at higher rates of contrast inflow. ICI provides the basis for accurate and reproducible quantification of myocardial perfusion using fast and robust numeric analysis, and may constitute

  9. Barcoding T Cell Calcium Response Diversity with Methods for Automated and Accurate Analysis of Cell Signals (MAAACS)

    PubMed Central

    Sergé, Arnauld; Bernard, Anne-Marie; Phélipot, Marie-Claire; Bertaux, Nicolas; Fallet, Mathieu; Grenot, Pierre; Marguet, Didier; He, Hai-Tao; Hamon, Yannick

    2013-01-01

    We introduce a series of experimental procedures enabling sensitive calcium monitoring in T cell populations by confocal video-microscopy. Tracking and post-acquisition analysis was performed using Methods for Automated and Accurate Analysis of Cell Signals (MAAACS), a fully customized program that associates a high throughput tracking algorithm, an intuitive reconnection routine and a statistical platform to provide, at a glance, the calcium barcode of a population of individual T-cells. Combined with a sensitive calcium probe, this method allowed us to unravel the heterogeneity in shape and intensity of the calcium response in T cell populations and especially in naive T cells, which display intracellular calcium oscillations upon stimulation by antigen presenting cells. PMID:24086124

  10. Quasi-closed phase forward-backward linear prediction analysis of speech for accurate formant detection and estimation.

    PubMed

    Gowda, Dhananjaya; Airaksinen, Manu; Alku, Paavo

    2017-09-01

    Recently, a quasi-closed phase (QCP) analysis of speech signals for accurate glottal inverse filtering was proposed. However, the QCP analysis which belongs to the family of temporally weighted linear prediction (WLP) methods uses the conventional forward type of sample prediction. This may not be the best choice especially in computing WLP models with a hard-limiting weighting function. A sample selective minimization of the prediction error in WLP reduces the effective number of samples available within a given window frame. To counter this problem, a modified quasi-closed phase forward-backward (QCP-FB) analysis is proposed, wherein each sample is predicted based on its past as well as future samples thereby utilizing the available number of samples more effectively. Formant detection and estimation experiments on synthetic vowels generated using a physical modeling approach as well as natural speech utterances show that the proposed QCP-FB method yields statistically significant improvements over the conventional linear prediction and QCP methods.

  11. Measuring body composition in dogs using multifrequency bioelectrical impedance analysis and dual energy X-ray absorptiometry.

    PubMed

    Rae, L S; Vankan, D M; Rand, J S; Flickinger, E A; Ward, L C

    2016-06-01

    Thirty-five healthy, neutered, mixed breed dogs were used to determine the ability of multifrequency bioelectrical impedance analysis (MFBIA) to predict accurately fat-free mass (FFM) in dogs using dual energy X-ray absorptiometry (DXA)-measured FFM as reference. A second aim was to compare MFBIA predictions with morphometric predictions. MFBIA-based predictors provided an accurate measure of FFM, within 1.5% when compared to DXA-derived FFM, in normal weight dogs. FFM estimates were most highly correlated with DXA-measured FFM when the prediction equation included resistance quotient, bodyweight, and body condition score. At the population level, the inclusion of impedance as a predictor variable did not add substantially to the predictive power achieved with morphometric variables alone; in individual dogs, impedance predictors were more valuable than morphometric predictors. These results indicate that, following further validation, MFBIA could provide a useful tool in clinical practice to objectively measure FFM in canine patients and help improve compliance with prevention and treatment programs for obesity in dogs. Copyright © 2016. Published by Elsevier Ltd.

  12. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Accurate high-throughput structure mapping and prediction with transition metal ion FRET

    PubMed Central

    Yu, Xiaozhen; Wu, Xiongwu; Bermejo, Guillermo A.; Brooks, Bernard R.; Taraska, Justin W.

    2013-01-01

    Mapping the landscape of a protein’s conformational space is essential to understanding its functions and regulation. The limitations of many structural methods have made this process challenging for most proteins. Here, we report that transition metal ion FRET (tmFRET) can be used in a rapid, highly parallel screen, to determine distances from multiple locations within a protein at extremely low concentrations. The distances generated through this screen for the protein Maltose Binding Protein (MBP) match distances from the crystal structure to within a few angstroms. Furthermore, energy transfer accurately detects structural changes during ligand binding. Finally, fluorescence-derived distances can be used to guide molecular simulations to find low energy states. Our results open the door to rapid, accurate mapping and prediction of protein structures at low concentrations, in large complex systems, and in living cells. PMID:23273426

  14. Performance analysis of fusion nuclear-data benchmark experiments for light to heavy materials in MeV energy region with a neutron spectrum shifter

    NASA Astrophysics Data System (ADS)

    Murata, Isao; Ohta, Masayuki; Miyamaru, Hiroyuki; Kondo, Keitaro; Yoshida, Shigeo; Iida, Toshiyuki; Ochiai, Kentaro; Konno, Chikara

    2011-10-01

    Nuclear data are indispensable for development of fusion reactor candidate materials. However, benchmarking of the nuclear data in MeV energy region is not yet adequate. In the present study, benchmark performance in the MeV energy region was investigated theoretically for experiments by using a 14 MeV neutron source. We carried out a systematical analysis for light to heavy materials. As a result, the benchmark performance for the neutron spectrum was confirmed to be acceptable, while for gamma-rays it was not sufficiently accurate. Consequently, a spectrum shifter has to be applied. Beryllium had the best performance as a shifter. Moreover, a preliminary examination of whether it is really acceptable that only the spectrum before the last collision is considered in the benchmark performance analysis. It was pointed out that not only the last collision but also earlier collisions should be considered equally in the benchmark performance analysis.

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

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

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

  16. Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?

    NASA Astrophysics Data System (ADS)

    Karton, Amir; Martin, Jan M. L.

    2012-10-01

    Accurate isomerization energies are obtained for a set of 45 C8H8 isomers by means of the high-level, ab initio W1-F12 thermochemical protocol. The 45 isomers involve a range of hydrocarbon functional groups, including (linear and cyclic) polyacetylene, polyyne, and cumulene moieties, as well as aromatic, anti-aromatic, and highly-strained rings. Performance of a variety of DFT functionals for the isomerization energies is evaluated. This proves to be a challenging test: only six of the 56 tested functionals attain root mean square deviations (RMSDs) below 3 kcal mol-1 (the performance of MP2), namely: 2.9 (B972-D), 2.8 (PW6B95), 2.7 (B3PW91-D), 2.2 (PWPB95-D3), 2.1 (ωB97X-D), and 1.2 (DSD-PBEP86) kcal mol-1. Isomers involving highly-strained fused rings or long cumulenic chains provide a 'torture test' for most functionals. Finally, we evaluate the performance of composite procedures (e.g. G4, G4(MP2), CBS-QB3, and CBS-APNO), as well as that of standard ab initio procedures (e.g. MP2, SCS-MP2, MP4, CCSD, and SCS-CCSD). Both connected triples and post-MP4 singles and doubles are important for accurate results. SCS-MP2 actually outperforms MP4(SDQ) for this problem, while SCS-MP3 yields similar performance as CCSD and slightly bests MP4. All the tested empirical composite procedures show excellent performance with RMSDs below 1 kcal mol-1.

  17. A Simple and Accurate Analysis of Conductivity Loss in Millimeter-Wave Helical Slow-Wave Structures

    NASA Astrophysics Data System (ADS)

    Datta, S. K.; Kumar, Lalit; Basu, B. N.

    2009-04-01

    Electromagnetic field analysis of a helix slow-wave structure was carried out and a closed form expression was derived for the inductance per unit length of the transmission-line equivalent circuit of the structure, taking into account the actual helix tape dimensions and surface current on the helix over the actual metallic area of the tape. The expression of the inductance per unit length, thus obtained, was used for estimating the increment in the inductance per unit length caused due to penetration of the magnetic flux into the conducting surfaces following Wheeler’s incremental inductance rule, which was subsequently interpreted for the attenuation constant of the propagating structure. The analysis was computationally simple and accurate, and accrues the accuracy of 3D electromagnetic analysis by allowing the use of dispersion characteristics obtainable from any standard electromagnetic modeling. The approach was benchmarked against measurement for two practical structures, and excellent agreement was observed. The analysis was subsequently applied to demonstrate the effects of conductivity on the attenuation constant of a typical broadband millimeter-wave helical slow-wave structure with respect to helix materials and copper plating on the helix, surface finish of the helix, dielectric loading effect and effect of high temperature operation - a comparative study of various such aspects are covered.

  18. Freight Transportation Energy Use : Volume 4. Analysis of Selected Energy Conservation Options.

    DOT National Transportation Integrated Search

    1978-07-01

    The TSC Freight Energy Model is applied to a preliminary analysis of two energy conservation options: (1) increased use of Run-Through TOFC rail service; and (2) use of double 40-foot trailers on all divided highways. These options are examined prima...

  19. Passivhaus: indoor comfort and energy dynamic analysis.

    NASA Astrophysics Data System (ADS)

    Guida, Antonella; Pagliuca, Antonello; Cardinale, Nicola; Rospi, Gianluca

    2013-04-01

    The research aims to verify the energy performance as well as the indoor comfort of an energy class A+ building, built so that the sum of the heat passive contributions of solar radiation, transmitted through the windows, and the heat generated inside the building, are adeguate to compensate for the envelope loss during the cold season. The building, located in Emilia Romagna (Italy), was built using a wooden structure, an envelope realized using a pinewood sandwich panels (transmittance U = 0.250 W/m2K) and, inside, a wool flax insulation layer and thermal window frame with low-emissivity glass (U = 0524 W/m2K). The building design and construction process has followed the guidelines set by "CasaClima". The building has been modeled in the code of dynamic calculation "Energy Plus" by the Design Builder application and divided it into homogenous thermal zones, characterized by winter indoor temperature set at 20 ° (+ / - 1 °) and summer indoor temperature set at 26 ° (+ / - 1 °). It has modeled: the envelope, as described above, the "free" heat contributions, the air conditioning system, the Mechanical Ventilation system as well as home automation solutions. The air conditioning system is an heat pump, able to guarantee an optimization of energy consumption (in fact, it uses the "free" heat offered by the external environment for conditioning indoor environment). As regards the air recirculation system, it has been used a mechanical ventilation system with internal heat cross-flow exchanger, with an efficiency equal to 50%. The domotic solutions, instead, regard a system for the control of windows external screening using reeds, adjustable as a function of incident solar radiation and a lighting management system adjusted automatically using a dimmer. A so realized building meets the requirement imposed from Italian standard UNI/TS 11300 1, UNI/TS 11300 2 and UNI/TS 11300 3. The analysis was performed according to two different configurations: in "spontaneous

  20. 76 FR 57982 - Building Energy Codes Cost Analysis

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-09-19

    ... DEPARTMENT OF ENERGY Office of Energy Efficiency and Renewable Energy [Docket No. EERE-2011-BT-BC-0046] Building Energy Codes Cost Analysis Correction In notice document 2011-23236 beginning on page... heading ``Table 1. Cash flow components'' should read ``Table 7. Cash flow components''. [FR Doc. C1-2011...

  1. CAST: a new program package for the accurate characterization of large and flexible molecular systems.

    PubMed

    Grebner, Christoph; Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd

    2014-09-15

    The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request. Copyright © 2014 Wiley Periodicals, Inc.

  2. Definition of energy-calibrated spectra for national reachback

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

    Kunz, Christopher L.; Hertz, Kristin L.

    2014-01-01

    Accurate energy calibration is critical for the timeliness and accuracy of analysis results of spectra submitted to National Reachback, particularly for the detection of threat items. Many spectra submitted for analysis include either a calibration spectrum using 137Cs or no calibration spectrum at all. The single line provided by 137Cs is insufficient to adequately calibrate nonlinear spectra. A calibration source that provides several lines that are well-spaced, from the low energy cutoff to the full energy range of the detector, is needed for a satisfactory energy calibration. This paper defines the requirements of an energy calibration for the purposes ofmore » National Reachback, outlines a method to validate whether a given spectrum meets that definition, discusses general source considerations, and provides a specific operating procedure for calibrating the GR-135.« less

  3. Can energy expenditure be accurately assessed using accelerometry-based wearable motion detectors for physical activity monitoring in post-stroke patients in the subacute phase?

    PubMed

    Mandigout, Stéphane; Lacroix, Justine; Ferry, Béatrice; Vuillerme, Nicolas; Compagnat, Maxence; Daviet, Jean-Christophe

    2017-12-01

    Background In the subacute stroke phase, the monitoring of ambulatory activity and activities of daily life with wearable sensors may have relevant clinical applications. Do current commercially available wearable activity trackers allow us to objectively assess the energy expenditure of these activities? The objective of the present study was to compare the energy expenditure evaluated by indirect calorimetry during the course of a scenario consisting of everyday activities while estimating the energy expenditure using several commercialised wearable sensors in post-stroke patients (less than six months since stroke). Method Twenty-four patients (age 68.2 ± 13.9; post-stroke delay 34 ± 25 days) voluntarily participated in this study. Each patient underwent a scenario of various everyday tasks (transfer, walking, etc.). During the implementation, patients wore 14 wearable sensors (Armband, Actigraph GT3X, Actical, pedometer) to obtain an estimate of the energy expenditure. The actual energy expenditure was concurrently determined by indirect calorimetry. Results Except for the Armband worn on the non-plegic side, the results of our study show a significant difference between the energy expenditure values estimated by the various sensors and the actual energy expenditure when the scenario is considered as a whole. Conclusion The present results suggest that, for a series of everyday tasks, the wearable sensors underestimate the actual energy expenditure values in post-stroke patients in the subacute phase and are therefore not accurate. Several factors are likely to confound the results: types of activity, prediction equations, the position of the sensor and the hemiplegia side.

  4. Accurate mass measurement: terminology and treatment of data.

    PubMed

    Brenton, A Gareth; Godfrey, A Ruth

    2010-11-01

    High-resolution mass spectrometry has become ever more accessible with improvements in instrumentation, such as modern FT-ICR and Orbitrap mass spectrometers. This has resulted in an increase in the number of articles submitted for publication quoting accurate mass data. There is a plethora of terms related to accurate mass analysis that are in current usage, many employed incorrectly or inconsistently. This article is based on a set of notes prepared by the authors for research students and staff in our laboratories as a guide to the correct terminology and basic statistical procedures to apply in relation to mass measurement, particularly for accurate mass measurement. It elaborates on the editorial by Gross in 1994 regarding the use of accurate masses for structure confirmation. We have presented and defined the main terms in use with reference to the International Union of Pure and Applied Chemistry (IUPAC) recommendations for nomenclature and symbolism for mass spectrometry. The correct use of statistics and treatment of data is illustrated as a guide to new and existing mass spectrometry users with a series of examples as well as statistical methods to compare different experimental methods and datasets. Copyright © 2010. Published by Elsevier Inc.

  5. The Clean Energy Manufacturing Analysis Center (CEMAC): Providing Analysis and Insights on Clean Technology Manufacturing

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

    Johnson, Nicholi S

    The U.S. Department of Energy's Clean Energy Manufacturing Analysis Center (CEMAC) provides objective analysis and up-to-date data on global supply chains and manufacturing of clean energy technologies. Policymakers and industry leaders seek CEMAC insights to inform choices to promote economic growth and the transition to a clean energy economy.

  6. Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

    PubMed

    Lee, Mi Kyung; Coker, David F

    2016-08-18

    An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

  7. Entropy in statistical energy analysis.

    PubMed

    Le Bot, Alain

    2009-03-01

    In this paper, the second principle of thermodynamics is discussed in the framework of statistical energy analysis (SEA). It is shown that the "vibrational entropy" and the "vibrational temperature" of sub-systems only depend on the vibrational energy and the number of resonant modes. A SEA system can be described as a thermodynamic system slightly out of equilibrium. In steady-state condition, the entropy exchanged with exterior by sources and dissipation exactly balances the production of entropy by irreversible processes at interface between SEA sub-systems.

  8. Training Manual for the Energy Conservation Analysis Project.

    ERIC Educational Resources Information Center

    Massachusetts Univ., Amherst. Cooperative Extension Service.

    This document is the Massachusetts Energy Extension Service training manual for Residential Energy Auditors. This manual is part of a four-week program to train persons to perform home energy audits and was developed under the Energy Conservation Analysis Project (ECAP) at the University of Massachusetts. The chapter titles include: (1) Project…

  9. Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.

    PubMed

    Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Bloino, Julien; Tasinato, Nicola; Carnimeo, Ivan; Biczysko, Malgorzata; Puzzarini, Cristina

    2017-05-04

    The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC═CH 2 , 1,1-C 2 H 2 BrF) were investigated in the range 300-6500 cm -1 , and the vibrational analysis led to the assignment of all fundamentals as well as many overtone and combination bands up to three quanta, thus giving an accurate description of its vibrational structure. Integrated band intensity data were determined with high precision from the measurements of their corresponding absorption cross sections. The vibrational analysis was supported by high-level ab initio investigations. CCSD(T) computations accounting for extrapolation to the complete basis set and core correlation effects were employed to accurately determine the molecular structure and harmonic force field. The latter was then coupled to B2PLYP and MP2 computations in order to account for mechanical and electrical anharmonicities. Second-order perturbative vibrational theory was then applied to the thus obtained hybrid force fields to support the experimental assignment of the IR spectra.

  10. Asymptotic modal analysis and statistical energy analysis

    NASA Technical Reports Server (NTRS)

    Dowell, Earl H.

    1992-01-01

    Asymptotic Modal Analysis (AMA) is a method which is used to model linear dynamical systems with many participating modes. The AMA method was originally developed to show the relationship between statistical energy analysis (SEA) and classical modal analysis (CMA). In the limit of a large number of modes of a vibrating system, the classical modal analysis result can be shown to be equivalent to the statistical energy analysis result. As the CMA result evolves into the SEA result, a number of systematic assumptions are made. Most of these assumptions are based upon the supposition that the number of modes approaches infinity. It is for this reason that the term 'asymptotic' is used. AMA is the asymptotic result of taking the limit of CMA as the number of modes approaches infinity. AMA refers to any of the intermediate results between CMA and SEA, as well as the SEA result which is derived from CMA. The main advantage of the AMA method is that individual modal characteristics are not required in the model or computations. By contrast, CMA requires that each modal parameter be evaluated at each frequency. In the latter, contributions from each mode are computed and the final answer is obtained by summing over all the modes in the particular band of interest. AMA evaluates modal parameters only at their center frequency and does not sum the individual contributions from each mode in order to obtain a final result. The method is similar to SEA in this respect. However, SEA is only capable of obtaining spatial averages or means, as it is a statistical method. Since AMA is systematically derived from CMA, it can obtain local spatial information as well.

  11. Guide to the economic analysis of community energy systems

    NASA Astrophysics Data System (ADS)

    Pferdehirt, W. P.; Croke, K. G.; Hurter, A. P.; Kennedy, A. S.; Lee, C.

    1981-08-01

    This guidebook provides a framework for the economic analysis of community energy systems. The analysis facilitates a comparison of competing configurations in community energy systems, as well as a comparison with conventional energy systems. Various components of costs and revenues to be considered are discussed in detail. Computational procedures and accompanying worksheets are provided for calculating the net present value, straight and discounted payback periods, the rate of return, and the savings to investment ratio for the proposed energy system alternatives. These computations are based on a projection of the system's costs and revenues over its economic lifetimes. The guidebook also discusses the sensitivity of the results of this economic analysis to changes in various parameters and assumptions.

  12. GPUmotif: An Ultra-Fast and Energy-Efficient Motif Analysis Program Using Graphics Processing Units

    PubMed Central

    Zandevakili, Pooya; Hu, Ming; Qin, Zhaohui

    2012-01-01

    Computational detection of TF binding patterns has become an indispensable tool in functional genomics research. With the rapid advance of new sequencing technologies, large amounts of protein-DNA interaction data have been produced. Analyzing this data can provide substantial insight into the mechanisms of transcriptional regulation. However, the massive amount of sequence data presents daunting challenges. In our previous work, we have developed a novel algorithm called Hybrid Motif Sampler (HMS) that enables more scalable and accurate motif analysis. Despite much improvement, HMS is still time-consuming due to the requirement to calculate matching probabilities position-by-position. Using the NVIDIA CUDA toolkit, we developed a graphics processing unit (GPU)-accelerated motif analysis program named GPUmotif. We proposed a “fragmentation" technique to hide data transfer time between memories. Performance comparison studies showed that commonly-used model-based motif scan and de novo motif finding procedures such as HMS can be dramatically accelerated when running GPUmotif on NVIDIA graphics cards. As a result, energy consumption can also be greatly reduced when running motif analysis using GPUmotif. The GPUmotif program is freely available at http://sourceforge.net/projects/gpumotif/ PMID:22662128

  13. GPUmotif: an ultra-fast and energy-efficient motif analysis program using graphics processing units.

    PubMed

    Zandevakili, Pooya; Hu, Ming; Qin, Zhaohui

    2012-01-01

    Computational detection of TF binding patterns has become an indispensable tool in functional genomics research. With the rapid advance of new sequencing technologies, large amounts of protein-DNA interaction data have been produced. Analyzing this data can provide substantial insight into the mechanisms of transcriptional regulation. However, the massive amount of sequence data presents daunting challenges. In our previous work, we have developed a novel algorithm called Hybrid Motif Sampler (HMS) that enables more scalable and accurate motif analysis. Despite much improvement, HMS is still time-consuming due to the requirement to calculate matching probabilities position-by-position. Using the NVIDIA CUDA toolkit, we developed a graphics processing unit (GPU)-accelerated motif analysis program named GPUmotif. We proposed a "fragmentation" technique to hide data transfer time between memories. Performance comparison studies showed that commonly-used model-based motif scan and de novo motif finding procedures such as HMS can be dramatically accelerated when running GPUmotif on NVIDIA graphics cards. As a result, energy consumption can also be greatly reduced when running motif analysis using GPUmotif. The GPUmotif program is freely available at http://sourceforge.net/projects/gpumotif/

  14. Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

    NASA Astrophysics Data System (ADS)

    Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

    2009-12-01

    An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

  15. Analysis Insights: Energy Storage - Possibilities for Expanding Electric Grid Flexibility

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

    2016-02-01

    NREL Analysis Insights mines our body of analysis work to synthesize topical insights and key findings. In this issue, we explore energy storage and the role it is playing and could potentially play in increasing grid flexibility and renewable energy integration. We explore energy storage as one building block for a more flexible power system, policy and R and D as drivers of energy storage deployment, methods for valuing energy storage in grid applications, ways that energy storage supports renewable integration, and emerging opportunities for energy storage in the electric grid.

  16. Infiltration modeling guidelines for commercial building energy analysis

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

    Gowri, Krishnan; Winiarski, David W.; Jarnagin, Ronald E.

    This report presents a methodology for modeling air infiltration in EnergyPlus to account for envelope air barrier characteristics. Based on a review of various infiltration modeling options available in EnergyPlus and sensitivity analysis, the linear wind velocity coefficient based on DOE-2 infiltration model is recommended. The methodology described in this report can be used to calculate the EnergyPlus infiltration input for any given building level infiltration rate specified at known pressure difference. The sensitivity analysis shows that EnergyPlus calculates the wind speed based on zone altitude, and the linear wind velocity coefficient represents the variation in infiltration heat loss consistentmore » with building location and weather data.« less

  17. Surface temperatures in New York City: Geospatial data enables the accurate prediction of radiative heat transfer.

    PubMed

    Ghandehari, Masoud; Emig, Thorsten; Aghamohamadnia, Milad

    2018-02-02

    Despite decades of research seeking to derive the urban energy budget, the dynamics of thermal exchange in the densely constructed environment is not yet well understood. Using New York City as a study site, we present a novel hybrid experimental-computational approach for a better understanding of the radiative heat transfer in complex urban environments. The aim of this work is to contribute to the calculation of the urban energy budget, particularly the stored energy. We will focus our attention on surface thermal radiation. Improved understanding of urban thermodynamics incorporating the interaction of various bodies, particularly in high rise cities, will have implications on energy conservation at the building scale, and for human health and comfort at the urban scale. The platform presented is based on longwave hyperspectral imaging of nearly 100 blocks of Manhattan, in addition to a geospatial radiosity model that describes the collective radiative heat exchange between multiple buildings. Despite assumptions in surface emissivity and thermal conductivity of buildings walls, the close comparison of temperatures derived from measurements and computations is promising. Results imply that the presented geospatial thermodynamic model of urban structures can enable accurate and high resolution analysis of instantaneous urban surface temperatures.

  18. Simulation on a car interior aerodynamic noise control based on statistical energy analysis

    NASA Astrophysics Data System (ADS)

    Chen, Xin; Wang, Dengfeng; Ma, Zhengdong

    2012-09-01

    How to simulate interior aerodynamic noise accurately is an important question of a car interior noise reduction. The unsteady aerodynamic pressure on body surfaces is proved to be the key effect factor of car interior aerodynamic noise control in high frequency on high speed. In this paper, a detail statistical energy analysis (SEA) model is built. And the vibra-acoustic power inputs are loaded on the model for the valid result of car interior noise analysis. The model is the solid foundation for further optimization on car interior noise control. After the most sensitive subsystems for the power contribution to car interior noise are pointed by SEA comprehensive analysis, the sound pressure level of car interior aerodynamic noise can be reduced by improving their sound and damping characteristics. The further vehicle testing results show that it is available to improve the interior acoustic performance by using detailed SEA model, which comprised by more than 80 subsystems, with the unsteady aerodynamic pressure calculation on body surfaces and the materials improvement of sound/damping properties. It is able to acquire more than 2 dB reduction on the central frequency in the spectrum over 800 Hz. The proposed optimization method can be looked as a reference of car interior aerodynamic noise control by the detail SEA model integrated unsteady computational fluid dynamics (CFD) and sensitivity analysis of acoustic contribution.

  19. Accurate Sample Time Reconstruction of Inertial FIFO Data.

    PubMed

    Stieber, Sebastian; Dorsch, Rainer; Haubelt, Christian

    2017-12-13

    In the context of modern cyber-physical systems, the accuracy of underlying sensor data plays an increasingly important role in sensor data fusion and feature extraction. The raw events of multiple sensors have to be aligned in time to enable high quality sensor fusion results. However, the growing number of simultaneously connected sensor devices make the energy saving data acquisition and processing more and more difficult. Hence, most of the modern sensors offer a first-in-first-out (FIFO) interface to store multiple data samples and to relax timing constraints, when handling multiple sensor devices. However, using the FIFO interface increases the negative influence of individual clock drifts-introduced by fabrication inaccuracies, temperature changes and wear-out effects-onto the sampling data reconstruction. Furthermore, additional timing offset errors due to communication and software latencies increases with a growing number of sensor devices. In this article, we present an approach for an accurate sample time reconstruction independent of the actual clock drift with the help of an internal sensor timer. Such timers are already available in modern sensors, manufactured in micro-electromechanical systems (MEMS) technology. The presented approach focuses on calculating accurate time stamps using the sensor FIFO interface in a forward-only processing manner as a robust and energy saving solution. The proposed algorithm is able to lower the overall standard deviation of reconstructed sampling periods below 40 μ s, while run-time savings of up to 42% are achieved, compared to single sample acquisition.

  20. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.

    PubMed

    Altun, Ahmet; Neese, Frank; Bistoni, Giovanni

    2018-01-01

    The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available experimental data. Afterwards, the decay of the LED terms with the intermolecular distance ( r ) is discussed and results are compared with the ones obtained from the popular symmetry adapted perturbation theory (SAPT). It is found that, as expected, electrostatic contributions slowly decay for increasing r and dominate the interaction energies in the long range. London dispersion contributions decay as expected, as r -6 . They significantly affect the depths of the potential wells. The interfragment exchange provides a further stabilizing contribution that decays exponentially with the intermolecular distance. This information is used to rationalize the trend of stability of various conformers of the water and hydrogen fluoride dimers.

  1. Modeling central metabolism and energy biosynthesis across microbial life.

    PubMed

    Edirisinghe, Janaka N; Weisenhorn, Pamela; Conrad, Neal; Xia, Fangfang; Overbeek, Ross; Stevens, Rick L; Henry, Christopher S

    2016-08-08

    Automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. To overcome this challenge, we developed methods and tools ( http://coremodels.mcs.anl.gov ) to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of model organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. We predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential to

  2. Sensitive and accurate identification of protein–DNA binding events in ChIP-chip assays using higher order derivative analysis

    PubMed Central

    Barrett, Christian L.; Cho, Byung-Kwan

    2011-01-01

    Immuno-precipitation of protein–DNA complexes followed by microarray hybridization is a powerful and cost-effective technology for discovering protein–DNA binding events at the genome scale. It is still an unresolved challenge to comprehensively, accurately and sensitively extract binding event information from the produced data. We have developed a novel strategy composed of an information-preserving signal-smoothing procedure, higher order derivative analysis and application of the principle of maximum entropy to address this challenge. Importantly, our method does not require any input parameters to be specified by the user. Using genome-scale binding data of two Escherichia coli global transcription regulators for which a relatively large number of experimentally supported sites are known, we show that ∼90% of known sites were resolved to within four probes, or ∼88 bp. Over half of the sites were resolved to within two probes, or ∼38 bp. Furthermore, we demonstrate that our strategy delivers significant quantitative and qualitative performance gains over available methods. Such accurate and sensitive binding site resolution has important consequences for accurately reconstructing transcriptional regulatory networks, for motif discovery, for furthering our understanding of local and non-local factors in protein–DNA interactions and for extending the usefulness horizon of the ChIP-chip platform. PMID:21051353

  3. Energy localization and frequency analysis in the locust ear.

    PubMed

    Malkin, Robert; McDonagh, Thomas R; Mhatre, Natasha; Scott, Thomas S; Robert, Daniel

    2014-01-06

    Animal ears are exquisitely adapted to capture sound energy and perform signal analysis. Studying the ear of the locust, we show how frequency signal analysis can be performed solely by using the structural features of the tympanum. Incident sound waves generate mechanical vibrational waves that travel across the tympanum. These waves shoal in a tsunami-like fashion, resulting in energy localization that focuses vibrations onto the mechanosensory neurons in a frequency-dependent manner. Using finite element analysis, we demonstrate that two mechanical properties of the locust tympanum, distributed thickness and tension, are necessary and sufficient to generate frequency-dependent energy localization.

  4. Economic analysis of waste-to-energy industry in China.

    PubMed

    Zhao, Xin-Gang; Jiang, Gui-Wu; Li, Ang; Wang, Ling

    2016-02-01

    The generation of municipal solid waste is further increasing in China with urbanization and improvement of living standards. The "12th five-year plan" period (2011-2015) promotes waste-to-energy technologies for the harmless disposal and recycling of municipal solid waste. Waste-to-energy plant plays an important role for reaching China's energy conservation and emission reduction targets. Industrial policies and market prospect of waste-to-energy industry are described. Technology, cost and benefit of waste-to-energy plant are also discussed. Based on an economic analysis of a waste-to-energy project in China (Return on Investment, Net Present Value, Internal Rate of Return, and Sensitivity Analysis) the paper makes the conclusions. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. A graphical user interface for RAId, a knowledge integrated proteomics analysis suite with accurate statistics.

    PubMed

    Joyce, Brendan; Lee, Danny; Rubio, Alex; Ogurtsov, Aleksey; Alves, Gelio; Yu, Yi-Kuo

    2018-03-15

    RAId is a software package that has been actively developed for the past 10 years for computationally and visually analyzing MS/MS data. Founded on rigorous statistical methods, RAId's core program computes accurate E-values for peptides and proteins identified during database searches. Making this robust tool readily accessible for the proteomics community by developing a graphical user interface (GUI) is our main goal here. We have constructed a graphical user interface to facilitate the use of RAId on users' local machines. Written in Java, RAId_GUI not only makes easy executions of RAId but also provides tools for data/spectra visualization, MS-product analysis, molecular isotopic distribution analysis, and graphing the retrieval versus the proportion of false discoveries. The results viewer displays and allows the users to download the analyses results. Both the knowledge-integrated organismal databases and the code package (containing source code, the graphical user interface, and a user manual) are available for download at https://www.ncbi.nlm.nih.gov/CBBresearch/Yu/downloads/raid.html .

  6. Analysis of latency performance of bluetooth low energy (BLE) networks.

    PubMed

    Cho, Keuchul; Park, Woojin; Hong, Moonki; Park, Gisu; Cho, Wooseong; Seo, Jihoon; Han, Kijun

    2014-12-23

    Bluetooth Low Energy (BLE) is a short-range wireless communication technology aiming at low-cost and low-power communication. The performance evaluation of classical Bluetooth device discovery have been intensively studied using analytical modeling and simulative methods, but these techniques are not applicable to BLE, since BLE has a fundamental change in the design of the discovery mechanism, including the usage of three advertising channels. Recently, there several works have analyzed the topic of BLE device discovery, but these studies are still far from thorough. It is thus necessary to develop a new, accurate model for the BLE discovery process. In particular, the wide range settings of the parameters introduce lots of potential for BLE devices to customize their discovery performance. This motivates our study of modeling the BLE discovery process and performing intensive simulation. This paper is focused on building an analytical model to investigate the discovery probability, as well as the expected discovery latency, which are then validated via extensive experiments. Our analysis considers both continuous and discontinuous scanning modes. We analyze the sensitivity of these performance metrics to parameter settings to quantitatively examine to what extent parameters influence the performance metric of the discovery processes.

  7. A novel method for energy harvesting simulation based on scenario generation

    NASA Astrophysics Data System (ADS)

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

    2018-06-01

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

  8. Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices.

    PubMed

    Barker, John R; Martinez, Antonio

    2018-04-04

    Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy

  9. Image charge models for accurate construction of the electrostatic self-energy of 3D layered nanostructure devices

    NASA Astrophysics Data System (ADS)

    Barker, John R.; Martinez, Antonio

    2018-04-01

    Efficient analytical image charge models are derived for the full spatial variation of the electrostatic self-energy of electrons in semiconductor nanostructures that arises from dielectric mismatch using semi-classical analysis. The methodology provides a fast, compact and physically transparent computation for advanced device modeling. The underlying semi-classical model for the self-energy has been established and validated during recent years and depends on a slight modification of the macroscopic static dielectric constants for individual homogeneous dielectric regions. The model has been validated for point charges as close as one interatomic spacing to a sharp interface. A brief introduction to image charge methodology is followed by a discussion and demonstration of the traditional failure of the methodology to derive the electrostatic potential at arbitrary distances from a source charge. However, the self-energy involves the local limit of the difference between the electrostatic Green functions for the full dielectric heterostructure and the homogeneous equivalent. It is shown that high convergence may be achieved for the image charge method for this local limit. A simple re-normalisation technique is introduced to reduce the number of image terms to a minimum. A number of progressively complex 3D models are evaluated analytically and compared with high precision numerical computations. Accuracies of 1% are demonstrated. Introducing a simple technique for modeling the transition of the self-energy between disparate dielectric structures we generate an analytical model that describes the self-energy as a function of position within the source, drain and gated channel of a silicon wrap round gate field effect transistor on a scale of a few nanometers cross-section. At such scales the self-energies become large (typically up to ~100 meV) close to the interfaces as well as along the channel. The screening of a gated structure is shown to reduce the self-energy

  10. Energy Systems Analysis Tools | Energy Analysis | NREL

    Science.gov Websites

    energy resources. REFlex NREL uses this dispatch model to evaluate renewable generation as a function of information. Regional Energy Deployment System (ReEDS) NREL uses this multi-regional, multi-time period, GIS

  11. An Accurate Potential Energy Surface for H2O

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

  12. A study of accurate exchange-correlation functionals through adiabatic connection

    NASA Astrophysics Data System (ADS)

    Singh, Rabeet; Harbola, Manoj K.

    2017-10-01

    A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial generalized gradient approximation (GGA) functionals, this has culminated into the recently proposed SCAN (strongly constrained and appropriately normed) functional that satisfies several known constraints and is appropriately normed. The ultimate test for the functionals developed is the accuracy of energy calculated by employing them. In this paper, we test these exchange-correlation functionals—the GGA hybrid functionals B3LYP and PBE0 and the meta-GGA functional SCAN—from a different perspective. We study how accurately these functionals reproduce the exchange-correlation energy when electron-electron interaction is scaled as αVee with α varying between 0 and 1. Our study reveals interesting comparison between these functionals and the associated difference Tc between the interacting and the non-interacting kinetic energy for the same density.

  13. Neutron densities from a global analysis of medium-energy proton-nucleus elastic scattering

    NASA Astrophysics Data System (ADS)

    Clark, B. C.; Kerr, L. J.; Hama, S.

    2003-05-01

    A new method for extracting neutron densities from intermediate-energy elastic proton-nucleus scattering observables uses a global Dirac phenomenological approach based on the relativistic impulse approximation. Datasets for 40Ca, 48Ca, and 208Pb in the energy range from 500 MeV to 1040 MeV are considered. The global fits are successful in reproducing the data and in predicting datasets not included in the analysis. Using this global approach, energy-independent neutron densities are obtained. The vector point proton density distribution ρpv is determined from the empirical charge density after unfolding the proton form factor. The other densities, ρnv, ρps, ρns, are parametrized. This work provides energy-independent values for the rms neutron radius Rn and the neutron skin thickness Sn, in contrast to the energy-dependent values obtained by previous studies. In addition, the results presented in this paper show that the expected rms neutron radius and the skin thickness for 40Ca are accurately reproduced. The values of Rn and Sn obtained from the global fits that we consider to be the most reliable are given as follows: for 40Ca, 3.314>Rn>3.310 fm and -0.063>Sn >-0.067 fm; for 48Ca, 3.459>Rn>3.413 fm and 0.102>Sn>0.056 fm; and for 208Pb, 5.550>Rn>5.522 fm and 0.111>Sn>0.083 fm. These values are in reasonable agreement with nonrelativistic Skyrme-Hartree-Fock models and with relativistic Hartree-Bogoliubov models with density-dependent meson-nucleon couplings. The results from the global fits for 48Ca and 208Pb are generally not in agreement with the usual relativistic mean-field models.

  14. Vibroacoustic optimization using a statistical energy analysis model

    NASA Astrophysics Data System (ADS)

    Culla, Antonio; D`Ambrogio, Walter; Fregolent, Annalisa; Milana, Silvia

    2016-08-01

    In this paper, an optimization technique for medium-high frequency dynamic problems based on Statistical Energy Analysis (SEA) method is presented. Using a SEA model, the subsystem energies are controlled by internal loss factors (ILF) and coupling loss factors (CLF), which in turn depend on the physical parameters of the subsystems. A preliminary sensitivity analysis of subsystem energy to CLF's is performed to select CLF's that are most effective on subsystem energies. Since the injected power depends not only on the external loads but on the physical parameters of the subsystems as well, it must be taken into account under certain conditions. This is accomplished in the optimization procedure, where approximate relationships between CLF's, injected power and physical parameters are derived. The approach is applied on a typical aeronautical structure: the cabin of a helicopter.

  15. An algorithm for selecting the most accurate protocol for contact angle measurement by drop shape analysis.

    PubMed

    Xu, Z N

    2014-12-01

    In this study, an error analysis is performed to study real water drop images and the corresponding numerically generated water drop profiles for three widely used static contact angle algorithms: the circle- and ellipse-fitting algorithms and the axisymmetric drop shape analysis-profile (ADSA-P) algorithm. The results demonstrate the accuracy of the numerically generated drop profiles based on the Laplace equation. A significant number of water drop profiles with different volumes, contact angles, and noise levels are generated, and the influences of the three factors on the accuracies of the three algorithms are systematically investigated. The results reveal that the above-mentioned three algorithms are complementary. In fact, the circle- and ellipse-fitting algorithms show low errors and are highly resistant to noise for water drops with small/medium volumes and contact angles, while for water drop with large volumes and contact angles just the ADSA-P algorithm can meet accuracy requirement. However, this algorithm introduces significant errors in the case of small volumes and contact angles because of its high sensitivity to noise. The critical water drop volumes of the circle- and ellipse-fitting algorithms corresponding to a certain contact angle error are obtained through a significant amount of computation. To improve the precision of the static contact angle measurement, a more accurate algorithm based on a combination of the three algorithms is proposed. Following a systematic investigation, the algorithm selection rule is described in detail, while maintaining the advantages of the three algorithms and overcoming their deficiencies. In general, static contact angles over the entire hydrophobicity range can be accurately evaluated using the proposed algorithm. The ease of erroneous judgment in static contact angle measurements is avoided. The proposed algorithm is validated by a static contact angle evaluation of real and numerically generated water drop

  16. Progress toward accurate high spatial resolution actinide analysis by EPMA

    NASA Astrophysics Data System (ADS)

    Jercinovic, M. J.; Allaz, J. M.; Williams, M. L.

    2010-12-01

    High precision, high spatial resolution EPMA of actinides is a significant issue for geochronology, resource geochemistry, and studies involving the nuclear fuel cycle. Particular interest focuses on understanding of the behavior of Th and U in the growth and breakdown reactions relevant to actinide-bearing phases (monazite, zircon, thorite, allanite, etc.), and geochemical fractionation processes involving Th and U in fluid interactions. Unfortunately, the measurement of minor and trace concentrations of U in the presence of major concentrations of Th and/or REEs is particularly problematic, especially in complexly zoned phases with large compositional variation on the micro or nanoscale - spatial resolutions now accessible with modern instruments. Sub-micron, high precision compositional analysis of minor components is feasible in very high Z phases where scattering is limited at lower kV (15kV or less) and where the beam diameter can be kept below 400nm at high current (e.g. 200-500nA). High collection efficiency spectrometers and high performance electron optics in EPMA now allow the use of lower overvoltage through an exceptional range in beam current, facilitating higher spatial resolution quantitative analysis. The U LIII edge at 17.2 kV precludes L-series analysis at low kV (high spatial resolution), requiring careful measurements of the actinide M series. Also, U-La detection (wavelength = 0.9A) requires the use of LiF (220) or (420), not generally available on most instruments. Strong peak overlaps of Th on U make highly accurate interference correction mandatory, with problems compounded by the ThMIV and ThMV absorption edges affecting peak, background, and interference calibration measurements (especially the interference of the Th M line family on UMb). Complex REE bearing phases such as monazite, zircon, and allanite have particularly complex interference issues due to multiple peak and background overlaps from elements present in the activation

  17. Portfolio Analysis of Renewable Energy Opportunities: Preprint

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

    Richards, Allison; Deprizio, Jodi; Anderson, Kate

    Time Warner Cable (TWC), now Charter Communications (CC), partnered with the National Renewable Energy Laboratory (NREL) to assess the technical and economic potential for solar photovoltaic (PV), wind, and ground-source heat-pump systems at 696 TWC facilities. NREL identified 306 sites where adding a renewable energy system would provide cost savings over the project life-cycle. In general, the top sites have some combination of high electricity rates ($0.16-$0.29/kWh), significant state incentives, and favorable net-metering policies. If all projects were implemented via third-party power purchase agreements, TWC/CC would save $37 million over 25 years and meet 10.5% of their energy consumption withmore » renewable energy. This paper describes the portfolio screening methodology used to identify and prioritize renewable energy opportunities across the TWC sites, as well as a summary of the potential cost savings that may be realized by implementing these projects. This may provide a template for other companies interested in identifying and prioritizing renewable energy opportunities across a large number of geographically dispersed sites. Following this initial portfolio analysis, NREL will be conducting in-depth analysis of project development opportunities at ten sites and evaluating off-grid solutions that may enable carbon emission reduction and grid independence at select facilities.« less

  18. Rural Energy Options Analysis Training Development and Implementation at NREL

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

    Gilman, P.

    2005-01-01

    NREL has developed a rural energy options analysis training program for rural energy decision makers that provides knowledge, skills and tools for the evaluation of technologies, including renewables, for rural energy applications. Through the Department of Energy (DOE) Solar Energy Technologies Program (SETP), NREL has refined materials for the program and developed a module that offers hands-on training in the preparation of data for options analysis using HOMER, NREL's micropower optimization model. NREL has used the materials for training in Brazil, the Maldives, Mexico, and Sri Lanka.

  19. An Analysis of the Use of Energy Audits, Solar Panels, and Wind Turbines to Reduce Energy Consumption from Non Renewable Energy Sources

    DTIC Science & Technology

    2015-04-15

    the Use of Energy Audits, Solar Panels, and Wind Turbines to Reduce Energy Consumption from Non Renewable Energy Sources Energy is a National...Park, NC 27709-2211 Energy Audits, Energy Conservation, Renewable Energy, Solar Energy, Wind Turbine Use, Energy Consumption REPORT DOCUMENTATION PAGE 11...in non peer-reviewed journals: An Analysis of the Use of Energy Audits, Solar Panels, and Wind Turbines to Reduce Energy Consumption from Non

  20. Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within +/- 8 cm(sup -1) on average, and molecular bond distances are accurate to within +/- 0.001-0.003 A, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as rovibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy win be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  1. Postmortem validation of breast density using dual-energy mammography

    PubMed Central

    Molloi, Sabee; Ducote, Justin L.; Ding, Huanjun; Feig, Stephen A.

    2014-01-01

    Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decomposition was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer. PMID:25086548

  2. Postmortem validation of breast density using dual-energy mammography

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

    Molloi, Sabee, E-mail: symolloi@uci.edu; Ducote, Justin L.; Ding, Huanjun

    2014-08-15

    Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dual energy mammography system. Glandular and adipose equivalent phantoms of uniform thickness were used to calibrate a dual energy basis decomposition algorithm. Dual energy decompositionmore » was applied after scatter correction to calculate breast density. Breast density was also estimated using radiologist reader assessment, standard histogram thresholding and a fuzzy C-mean algorithm. Chemical analysis was used as the reference standard to assess the accuracy of different techniques to measure breast composition. Results: Breast density measurements using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean algorithm, and dual energy were in good agreement with the measured fibroglandular volume fraction using chemical analysis. The standard error estimates using radiologist reader assessment, standard histogram thresholding, fuzzy C-mean, and dual energy were 9.9%, 8.6%, 7.2%, and 4.7%, respectively. Conclusions: The results indicate that dual energy mammography can be used to accurately measure breast density. The variability in breast density estimation using dual energy mammography was lower than reader assessment rankings, standard histogram thresholding, and fuzzy C-mean algorithm. Improved quantification of breast density is expected to further enhance its utility as a risk factor for breast cancer.« less

  3. Methods for applying accurate digital PCR analysis on low copy DNA samples.

    PubMed

    Whale, Alexandra S; Cowen, Simon; Foy, Carole A; Huggett, Jim F

    2013-01-01

    Digital PCR (dPCR) is a highly accurate molecular approach, capable of precise measurements, offering a number of unique opportunities. However, in its current format dPCR can be limited by the amount of sample that can be analysed and consequently additional considerations such as performing multiplex reactions or pre-amplification can be considered. This study investigated the impact of duplexing and pre-amplification on dPCR analysis by using three different assays targeting a model template (a portion of the Arabidopsis thaliana alcohol dehydrogenase gene). We also investigated the impact of different template types (linearised plasmid clone and more complex genomic DNA) on measurement precision using dPCR. We were able to demonstrate that duplex dPCR can provide a more precise measurement than uniplex dPCR, while applying pre-amplification or varying template type can significantly decrease the precision of dPCR. Furthermore, we also demonstrate that the pre-amplification step can introduce measurement bias that is not consistent between experiments for a sample or assay and so could not be compensated for during the analysis of this data set. We also describe a model for estimating the prevalence of molecular dropout and identify this as a source of dPCR imprecision. Our data have demonstrated that the precision afforded by dPCR at low sample concentration can exceed that of the same template post pre-amplification thereby negating the need for this additional step. Our findings also highlight the technical differences between different templates types containing the same sequence that must be considered if plasmid DNA is to be used to assess or control for more complex templates like genomic DNA.

  4. Methods for Applying Accurate Digital PCR Analysis on Low Copy DNA Samples

    PubMed Central

    Whale, Alexandra S.; Cowen, Simon; Foy, Carole A.; Huggett, Jim F.

    2013-01-01

    Digital PCR (dPCR) is a highly accurate molecular approach, capable of precise measurements, offering a number of unique opportunities. However, in its current format dPCR can be limited by the amount of sample that can be analysed and consequently additional considerations such as performing multiplex reactions or pre-amplification can be considered. This study investigated the impact of duplexing and pre-amplification on dPCR analysis by using three different assays targeting a model template (a portion of the Arabidopsis thaliana alcohol dehydrogenase gene). We also investigated the impact of different template types (linearised plasmid clone and more complex genomic DNA) on measurement precision using dPCR. We were able to demonstrate that duplex dPCR can provide a more precise measurement than uniplex dPCR, while applying pre-amplification or varying template type can significantly decrease the precision of dPCR. Furthermore, we also demonstrate that the pre-amplification step can introduce measurement bias that is not consistent between experiments for a sample or assay and so could not be compensated for during the analysis of this data set. We also describe a model for estimating the prevalence of molecular dropout and identify this as a source of dPCR imprecision. Our data have demonstrated that the precision afforded by dPCR at low sample concentration can exceed that of the same template post pre-amplification thereby negating the need for this additional step. Our findings also highlight the technical differences between different templates types containing the same sequence that must be considered if plasmid DNA is to be used to assess or control for more complex templates like genomic DNA. PMID:23472156

  5. Scientific Benchmarks for Guiding Macromolecular Energy Function Improvement

    PubMed Central

    Leaver-Fay, Andrew; O’Meara, Matthew J.; Tyka, Mike; Jacak, Ron; Song, Yifan; Kellogg, Elizabeth H.; Thompson, James; Davis, Ian W.; Pache, Roland A.; Lyskov, Sergey; Gray, Jeffrey J.; Kortemme, Tanja; Richardson, Jane S.; Havranek, James J.; Snoeyink, Jack; Baker, David; Kuhlman, Brian

    2013-01-01

    Accurate energy functions are critical to macromolecular modeling and design. We describe new tools for identifying inaccuracies in energy functions and guiding their improvement, and illustrate the application of these tools to improvement of the Rosetta energy function. The feature analysis tool identifies discrepancies between structures deposited in the PDB and low energy structures generated by Rosetta; these likely arise from inaccuracies in the energy function. The optE tool optimizes the weights on the different components of the energy function by maximizing the recapitulation of a wide range of experimental observations. We use the tools to examine three proposed modifications to the Rosetta energy function: improving the unfolded state energy model (reference energies), using bicubic spline interpolation to generate knowledge based torisonal potentials, and incorporating the recently developed Dunbrack 2010 rotamer library (Shapovalov and Dunbrack, 2011). PMID:23422428

  6. Analysis of the influencing factors of global energy interconnection development

    NASA Astrophysics Data System (ADS)

    Zhang, Yi; He, Yongxiu; Ge, Sifan; Liu, Lin

    2018-04-01

    Under the background of building global energy interconnection and achieving green and low-carbon development, this paper grasps a new round of energy restructuring and the trend of energy technology change, based on the present situation of global and China's global energy interconnection development, established the index system of the impact of global energy interconnection development factors. A subjective and objective weight analysis of the factors affecting the development of the global energy interconnection was conducted separately by network level analysis and entropy method, and the weights are summed up by the method of additive integration, which gives the comprehensive weight of the influencing factors and the ranking of their influence.

  7. Analysis Methods for Post Occupancy Evaluation of Energy-Use in High Performance Buildings Using Short-Term Monitoring

    NASA Astrophysics Data System (ADS)

    Singh, Vipul

    2011-12-01

    The green building movement has been an effective catalyst in reducing energy demands of buildings and a large number of 'green' certified buildings have been in operation for several years. Whether these buildings are actually performing as intended, and if not, identifying specific causes for this discrepancy falls into the general realm of post-occupancy evaluation (POE). POE involves evaluating building performance in terms of energy-use, indoor environmental quality, acoustics and water-use; the first aspect i.e. energy-use is addressed in this thesis. Normally, a full year or more of energy-use and weather data is required to determine the actual post-occupancy energy-use of buildings. In many cases, either measured building performance data is not available or the time and cost implications may not make it feasible to invest in monitoring the building for a whole year. Knowledge about the minimum amount of measured data needed to accurately capture the behavior of the building over the entire year can be immensely beneficial. This research identifies simple modeling techniques to determine best time of the year to begin in-situ monitoring of building energy-use, and the least amount of data required for generating acceptable long-term predictions. Four analysis procedures are studied. The short-term monitoring for long-term prediction (SMLP) approach and dry-bulb temperature analysis (DBTA) approach allow determining the best time and duration of the year for in-situ monitoring to be performed based only on the ambient temperature data of the location. Multivariate change-point (MCP) modeling uses simulated/monitored data to determine best monitoring period of the year. This is also used to validate the SMLP and DBTA approaches. The hybrid inverse modeling method-1 predicts energy-use by combining a short dataset of monitored internal loads with a year of utility-bills, and hybrid inverse method-2 predicts long term building performance using utility

  8. Power flow as a complement to statistical energy analysis and finite element analysis

    NASA Technical Reports Server (NTRS)

    Cuschieri, J. M.

    1987-01-01

    Present methods of analysis of the structural response and the structure-borne transmission of vibrational energy use either finite element (FE) techniques or statistical energy analysis (SEA) methods. The FE methods are a very useful tool at low frequencies where the number of resonances involved in the analysis is rather small. On the other hand SEA methods can predict with acceptable accuracy the response and energy transmission between coupled structures at relatively high frequencies where the structural modal density is high and a statistical approach is the appropriate solution. In the mid-frequency range, a relatively large number of resonances exist which make finite element method too costly. On the other hand SEA methods can only predict an average level form. In this mid-frequency range a possible alternative is to use power flow techniques, where the input and flow of vibrational energy to excited and coupled structural components can be expressed in terms of input and transfer mobilities. This power flow technique can be extended from low to high frequencies and this can be integrated with established FE models at low frequencies and SEA models at high frequencies to form a verification of the method. This method of structural analysis using power flo and mobility methods, and its integration with SEA and FE analysis is applied to the case of two thin beams joined together at right angles.

  9. Wind effect on PV module temperature: Analysis of different techniques for an accurate estimation.

    NASA Astrophysics Data System (ADS)

    Schwingshackl, Clemens; Petitta, Marcello; Ernst Wagner, Jochen; Belluardo, Giorgio; Moser, David; Castelli, Mariapina; Zebisch, Marc; Tetzlaff, Anke

    2013-04-01

    In this abstract a study on the influence of wind to model the PV module temperature is presented. This study is carried out in the framework of the PV-Alps INTERREG project in which the potential of different photovoltaic technologies is analysed for alpine regions. The PV module temperature depends on different parameters, such as ambient temperature, irradiance, wind speed and PV technology [1]. In most models, a very simple approach is used, where the PV module temperature is calculated from NOCT (nominal operating cell temperature), ambient temperature and irradiance alone [2]. In this study the influence of wind speed on the PV module temperature was investigated. First, different approaches suggested by various authors were tested [1], [2], [3], [4], [5]. For our analysis, temperature, irradiance and wind data from a PV test facility at the airport Bolzano (South Tyrol, Italy) from the EURAC Institute of Renewable Energies were used. The PV module temperature was calculated with different models and compared to the measured PV module temperature at the single panels. The best results were achieved with the approach suggested by Skoplaki et al. [1]. Preliminary results indicate that for all PV technologies which were tested (monocrystalline, amorphous, microcrystalline and polycrystalline silicon and cadmium telluride), modelled and measured PV module temperatures show a higher agreement (RMSE about 3-4 K) compared to standard approaches in which wind is not considered. For further investigation the in-situ measured wind velocities were replaced with wind data from numerical weather forecast models (ECMWF, reanalysis fields). Our results show that the PV module temperature calculated with wind data from ECMWF is still in very good agreement with the measured one (R² > 0.9 for all technologies). Compared to the previous analysis, we find comparable mean values and an increasing standard deviation. These results open a promising approach for PV module

  10. Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.

    PubMed

    Arcon, Juan Pablo; Defelipe, Lucas A; Modenutti, Carlos P; López, Elias D; Alvarez-Garcia, Daniel; Barril, Xavier; Turjanski, Adrián G; Martí, Marcelo A

    2017-04-24

    One of the most important biological processes at the molecular level is the formation of protein-ligand complexes. Therefore, determining their structure and underlying key interactions is of paramount relevance and has direct applications in drug development. Because of its low cost relative to its experimental sibling, molecular dynamics (MD) simulations in the presence of different solvent probes mimicking specific types of interactions have been increasingly used to analyze protein binding sites and reveal protein-ligand interaction hot spots. However, a systematic comparison of different probes and their real predictive power from a quantitative and thermodynamic point of view is still missing. In the present work, we have performed MD simulations of 18 different proteins in pure water as well as water mixtures of ethanol, acetamide, acetonitrile and methylammonium acetate, leading to a total of 5.4 μs simulation time. For each system, we determined the corresponding solvent sites, defined as space regions adjacent to the protein surface where the probability of finding a probe atom is higher than that in the bulk solvent. Finally, we compared the identified solvent sites with 121 different protein-ligand complexes and used them to perform molecular docking and ligand binding free energy estimates. Our results show that combining solely water and ethanol sites allows sampling over 70% of all possible protein-ligand interactions, especially those that coincide with ligand-based pharmacophoric points. Most important, we also show how the solvent sites can be used to significantly improve ligand docking in terms of both accuracy and precision, and that accurate predictions of ligand binding free energies, along with relative ranking of ligand affinity, can be performed.

  11. Accurate Analysis of Target Characteristic in Bistatic SAR Images: A Dihedral Corner Reflectors Case.

    PubMed

    Ao, Dongyang; Li, Yuanhao; Hu, Cheng; Tian, Weiming

    2017-12-22

    The dihedral corner reflectors are the basic geometric structure of many targets and are the main contributions of radar cross section (RCS) in the synthetic aperture radar (SAR) images. In stealth technologies, the elaborate design of the dihedral corners with different opening angles is a useful approach to reduce the high RCS generated by multiple reflections. As bistatic synthetic aperture sensors have flexible geometric configurations and are sensitive to the dihedral corners with different opening angles, they specially fit for the stealth target detections. In this paper, the scattering characteristic of dihedral corner reflectors is accurately analyzed in bistatic synthetic aperture images. The variation of RCS with the changing opening angle is formulated and the method to design a proper bistatic radar for maximizing the detection capability is provided. Both the results of the theoretical analysis and the experiments show the bistatic SAR could detect the dihedral corners, under a certain bistatic angle which is related to the geometry of target structures.

  12. Accurate Analysis of Target Characteristic in Bistatic SAR Images: A Dihedral Corner Reflectors Case

    PubMed Central

    Ao, Dongyang; Hu, Cheng; Tian, Weiming

    2017-01-01

    The dihedral corner reflectors are the basic geometric structure of many targets and are the main contributions of radar cross section (RCS) in the synthetic aperture radar (SAR) images. In stealth technologies, the elaborate design of the dihedral corners with different opening angles is a useful approach to reduce the high RCS generated by multiple reflections. As bistatic synthetic aperture sensors have flexible geometric configurations and are sensitive to the dihedral corners with different opening angles, they specially fit for the stealth target detections. In this paper, the scattering characteristic of dihedral corner reflectors is accurately analyzed in bistatic synthetic aperture images. The variation of RCS with the changing opening angle is formulated and the method to design a proper bistatic radar for maximizing the detection capability is provided. Both the results of the theoretical analysis and the experiments show the bistatic SAR could detect the dihedral corners, under a certain bistatic angle which is related to the geometry of target structures. PMID:29271917

  13. Achieving perceptually-accurate aural telepresence

    NASA Astrophysics Data System (ADS)

    Henderson, Paul D.

    Immersive multimedia requires not only realistic visual imagery but also a perceptually-accurate aural experience. A sound field may be presented simultaneously to a listener via a loudspeaker rendering system using the direct sound from acoustic sources as well as a simulation or "auralization" of room acoustics. Beginning with classical Wave-Field Synthesis (WFS), improvements are made to correct for asymmetries in loudspeaker array geometry. Presented is a new Spatially-Equalized WFS (SE-WFS) technique to maintain the energy-time balance of a simulated room by equalizing the reproduced spectrum at the listener for a distribution of possible source angles. Each reproduced source or reflection is filtered according to its incidence angle to the listener. An SE-WFS loudspeaker array of arbitrary geometry reproduces the sound field of a room with correct spectral and temporal balance, compared with classically-processed WFS systems. Localization accuracy of human listeners in SE-WFS sound fields is quantified by psychoacoustical testing. At a loudspeaker spacing of 0.17 m (equivalent to an aliasing cutoff frequency of 1 kHz), SE-WFS exhibits a localization blur of 3 degrees, nearly equal to real point sources. Increasing the loudspeaker spacing to 0.68 m (for a cutoff frequency of 170 Hz) results in a blur of less than 5 degrees. In contrast, stereophonic reproduction is less accurate with a blur of 7 degrees. The ventriloquist effect is psychometrically investigated to determine the effect of an intentional directional incongruence between audio and video stimuli. Subjects were presented with prerecorded full-spectrum speech and motion video of a talker's head as well as broadband noise bursts with a static image. The video image was displaced from the audio stimulus in azimuth by varying amounts, and the perceived auditory location measured. A strong bias was detectable for small angular discrepancies between audio and video stimuli for separations of less than 8

  14. Subjective analysis of energy-management projects

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

    Morris, R.

    The most successful energy conservation projects always reflect human effort to fine-tune engineering and technological improvements. Subjective analysis is a technique for predicting and measuring human interaction before a project begins. The examples of a subjective analysis for office buildings incorporate evaluative questions that are structured to produce numeric values for computer scoring. Each project would need to develop its own pertinent questions and determine appropriate values for the answers.

  15. Statistical energy analysis computer program, user's guide

    NASA Technical Reports Server (NTRS)

    Trudell, R. W.; Yano, L. I.

    1981-01-01

    A high frequency random vibration analysis, (statistical energy analysis (SEA) method) is examined. The SEA method accomplishes high frequency prediction of arbitrary structural configurations. A general SEA computer program is described. A summary of SEA theory, example problems of SEA program application, and complete program listing are presented.

  16. Energy Dispersive Spectrometry and Quantitative Analysis Short Course. Introduction to X-ray Energy Dispersive Spectrometry and Quantitative Analysis

    NASA Technical Reports Server (NTRS)

    Carpenter, Paul; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    This course will cover practical applications of the energy-dispersive spectrometer (EDS) to x-ray microanalysis. Topics covered will include detector technology, advances in pulse processing, resolution and performance monitoring, detector modeling, peak deconvolution and fitting, qualitative and quantitative analysis, compositional mapping, and standards. An emphasis will be placed on use of the EDS for quantitative analysis, with discussion of typical problems encountered in the analysis of a wide range of materials and sample geometries.

  17. APPLICATION OF STATISTICAL ENERGY ANALYSIS TO VIBRATIONS OF MULTI-PANEL STRUCTURES.

    DTIC Science & Technology

    cylindrical shell are compared with predictions obtained from statistical energy analysis . Generally good agreement is observed. The flow of mechanical...the coefficients of proportionality between power flow and average modal energy difference, which one must know in order to apply statistical energy analysis . No

  18. HEPDOOP: High-Energy Physics Analysis using Hadoop

    NASA Astrophysics Data System (ADS)

    Bhimji, W.; Bristow, T.; Washbrook, A.

    2014-06-01

    We perform a LHC data analysis workflow using tools and data formats that are commonly used in the "Big Data" community outside High Energy Physics (HEP). These include Apache Avro for serialisation to binary files, Pig and Hadoop for mass data processing and Python Scikit-Learn for multi-variate analysis. Comparison is made with the same analysis performed with current HEP tools in ROOT.

  19. Performance Analysis: Control of Hazardous Energy

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

    De Grange, Connie E.; Freeman, Jeff W.; Kerr, Christine E.

    2010-10-06

    LLNL experienced 26 occurrences related to the control of hazardous energy from January 1, 2008 through August 2010. These occurrences were 17% of the total number of reported occurrences during this 32-month period. The Performance Analysis and Reporting Section of the Contractor Assurance Office (CAO) routinely analyzes reported occurrences and issues looking for patterns that may indicate changes in LLNL’s performance and early indications of performance trends. It became apparent through these analyses that LLNL might have experienced a change in the control of hazardous energy and that these occurrences should be analyzed in more detail to determine if themore » perceived change in performance was real, whether that change is significant and if the causes of the occurrences are similar. This report documents the results of this more detailed analysis.« less

  20. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    DOE PAGES

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; ...

    2015-06-04

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

  1. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

    PubMed Central

    2015-01-01

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

  2. Optimizing Energy Consumption in Building Designs Using Building Information Model (BIM)

    NASA Astrophysics Data System (ADS)

    Egwunatum, Samuel; Joseph-Akwara, Esther; Akaigwe, Richard

    2016-09-01

    Given the ability of a Building Information Model (BIM) to serve as a multi-disciplinary data repository, this paper seeks to explore and exploit the sustainability value of Building Information Modelling/models in delivering buildings that require less energy for their operation, emit less CO2 and at the same time provide a comfortable living environment for their occupants. This objective was achieved by a critical and extensive review of the literature covering: (1) building energy consumption, (2) building energy performance and analysis, and (3) building information modeling and energy assessment. The literature cited in this paper showed that linking an energy analysis tool with a BIM model helped project design teams to predict and create optimized energy consumption. To validate this finding, an in-depth analysis was carried out on a completed BIM integrated construction project using the Arboleda Project in the Dominican Republic. The findings showed that the BIM-based energy analysis helped the design team achieve the world's first 103% positive energy building. From the research findings, the paper concludes that linking an energy analysis tool with a BIM model helps to expedite the energy analysis process, provide more detailed and accurate results as well as deliver energy-efficient buildings. The study further recommends that the adoption of a level 2 BIM and the integration of BIM in energy optimization analyse should be made compulsory for all projects irrespective of the method of procurement (government-funded or otherwise) or its size.

  3. Net energy analysis: Powerful tool for selecting electric power options

    NASA Astrophysics Data System (ADS)

    Baron, S.

    A number of net energy analysis studies have been conducted in recent years for electric power production from coal, oil and uranium fuels; synthetic fuels from coal and oil shale; and heat and electric power from solar energy. This technique is an excellent indicator of investment costs, environmental impact and potential economic competitiveness of alternative electric power systems for energy planners from the Eastern European countries considering future options. Energy conservation is also important to energy planners and the net energy analysis technique is an excellent accounting system on the extent of energy resource conservation. The author proposes to discuss the technique and to present the results of his studies and others in the field. The information supplied to the attendees will serve as a powerful tool to the energy planners considering their electric power options in the future.

  4. An Accurate Absorption-Based Net Primary Production Model for the Global Ocean

    NASA Astrophysics Data System (ADS)

    Silsbe, G.; Westberry, T. K.; Behrenfeld, M. J.; Halsey, K.; Milligan, A.

    2016-02-01

    As a vital living link in the global carbon cycle, understanding how net primary production (NPP) varies through space, time, and across climatic oscillations (e.g. ENSO) is a key objective in oceanographic research. The continual improvement of ocean observing satellites and data analytics now present greater opportunities for advanced understanding and characterization of the factors regulating NPP. In particular, the emergence of spectral inversion algorithms now permits accurate retrievals of the phytoplankton absorption coefficient (aΦ) from space. As NPP is the efficiency in which absorbed energy is converted into carbon biomass, aΦ measurements circumvents chlorophyll-based empirical approaches by permitting direct and accurate measurements of phytoplankton energy absorption. It has long been recognized, and perhaps underappreciated, that NPP and phytoplankton growth rates display muted variability when normalized to aΦ rather than chlorophyll. Here we present a novel absorption-based NPP model that parameterizes the underlying physiological mechanisms behind this muted variability, and apply this physiological model to the global ocean. Through a comparison against field data from the Hawaii and Bermuda Ocean Time Series, we demonstrate how this approach yields more accurate NPP measurements than other published NPP models. By normalizing NPP to satellite estimates of phytoplankton carbon biomass, this presentation also explores the seasonality of phytoplankton growth rates across several oceanic regions. Finally, we discuss how future advances in remote-sensing (e.g. hyperspectral satellites, LIDAR, autonomous profilers) can be exploited to further improve absorption-based NPP models.

  5. Creamatocrit analysis of human milk overestimates fat and energy content when compared to a human milk analyzer using mid-infrared spectroscopy.

    PubMed

    O'Neill, Edward F; Radmacher, Paula G; Sparks, Blake; Adamkin, David H

    2013-05-01

    Human milk (HM) is the preferred feeding for human infants but may be inadequate to support the rapid growth of the very-low-birth-weight infant. The creamatocrit (CMCT) has been widely used to guide health care professionals as they analyze HM fortification; however, the CMCT method is based on an equation using assumptions for protein and carbohydrate with fat as the only measured variable. The aim of the present study was to test the hypothesis that a human milk analyzer (HMA) would provide more accurate data for fat and energy content than analysis by CMCT. Fifty-one well-mixed samples of previously frozen expressed HM were obtained after thawing. Previously assayed "control" milk samples were thawed and also run with unknowns. All milk samples were prewarmed at 40°C and then analyzed by both CMCT and HMA. CMCT fat results were substituted in the CMCT equation to reach a value for energy (kcal/oz). Fat results from HMA were entered into a computer model to reach a value for energy (kcal/oz). Fat and energy results were compared by paired t test with statistical significance set at P < 0.05. An additional 10 samples were analyzed locally by both methods and then sent to a certified laboratory for quantitative analysis. Results for fat and energy were analyzed by 1-way analysis of variance with statistical significance set at P < 0.05. Mean fat content by CMCT (5.8 ± 1.9 g/dL) was significantly higher than by HMA (3.2 ± 1.1 g/dL, P < 0.001). Mean energy by CMCT (21.8 ± 3.4 kcal/oz) was also significantly higher than by HMA (17.1 ± 2.9, P < 0.001). Comparison of biochemical analysis with HMA of the subset of milk samples showed no statistical difference for fat and energy, whereas CMCT was significantly higher than for both fat (P < 0.001) and energy (P = 0.002). The CMCT method appears to overestimate fat and energy content of HM samples when compared with HMA and biochemical methods.

  6. Fourier Transform Mass Spectrometry and Nuclear Magnetic Resonance Analysis for the Rapid and Accurate Characterization of Hexacosanoylceramide.

    PubMed

    Ross, Charles W; Simonsick, William J; Bogusky, Michael J; Celikay, Recep W; Guare, James P; Newton, Randall C

    2016-06-28

    Ceramides are a central unit of all sphingolipids which have been identified as sites of biological recognition on cellular membranes mediating cell growth and differentiation. Several glycosphingolipids have been isolated, displaying immunomodulatory and anti-tumor activities. These molecules have generated considerable interest as potential vaccine adjuvants in humans. Accurate analyses of these and related sphingosine analogues are important for the characterization of structure, biological function, and metabolism. We report the complementary use of direct laser desorption ionization (DLDI), sheath flow electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and high-field nuclear magnetic resonance (NMR) analysis for the rapid, accurate identification of hexacosanoylceramide and starting materials. DLDI does not require stringent sample preparation and yields representative ions. Sheath-flow ESI yields ions of the product and byproducts and was significantly better than monospray ESI due to improved compound solubility. Negative ion sheath flow ESI provided data of starting materials and products all in one acquisition as hexacosanoic acid does not ionize efficiently when ceramides are present. NMR provided characterization of these lipid molecules complementing the results obtained from MS analyses. NMR data was able to differentiate straight chain versus branched chain alkyl groups not easily obtained from mass spectrometry.

  7. Early Design Energy Analysis Using Building Information Modeling Technology

    DTIC Science & Technology

    2011-11-01

    building, (a) floor plan and (b) 3D image. ....................................... 50 Figure 28. Comparison of different energy estimates...when they make the biggest impact on building life-cycle costs. Traditionally, most building energy analyses have been conducted late in design, by...complete energy analysis. This method enables project teams to make energy conscious decisions early in design when they impact building life-cycle

  8. Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

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

    Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

    The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

  9. Analysis of Latency Performance of Bluetooth Low Energy (BLE) Networks

    PubMed Central

    Cho, Keuchul; Park, Woojin; Hong, Moonki; Park, Gisu; Cho, Wooseong; Seo, Jihoon; Han, Kijun

    2015-01-01

    Bluetooth Low Energy (BLE) is a short-range wireless communication technology aiming at low-cost and low-power communication. The performance evaluation of classical Bluetooth device discovery have been intensively studied using analytical modeling and simulative methods, but these techniques are not applicable to BLE, since BLE has a fundamental change in the design of the discovery mechanism, including the usage of three advertising channels. Recently, there several works have analyzed the topic of BLE device discovery, but these studies are still far from thorough. It is thus necessary to develop a new, accurate model for the BLE discovery process. In particular, the wide range settings of the parameters introduce lots of potential for BLE devices to customize their discovery performance. This motivates our study of modeling the BLE discovery process and performing intensive simulation. This paper is focused on building an analytical model to investigate the discovery probability, as well as the expected discovery latency, which are then validated via extensive experiments. Our analysis considers both continuous and discontinuous scanning modes. We analyze the sensitivity of these performance metrics to parameter settings to quantitatively examine to what extent parameters influence the performance metric of the discovery processes. PMID:25545266

  10. Modeling central metabolism and energy biosynthesis across microbial life

    DOE PAGES

    Edirisinghe, Janaka N.; Weisenhorn, Pamela; Conrad, Neal; ...

    2016-08-08

    Here, automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. As a result, to overcome this challenge, we developed methods and tools to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of modelmore » organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. In conclusion, we predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential

  11. Modeling central metabolism and energy biosynthesis across microbial life

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

    Edirisinghe, Janaka N.; Weisenhorn, Pamela; Conrad, Neal

    Here, automatically generated bacterial metabolic models, and even some curated models, lack accuracy in predicting energy yields due to poor representation of key pathways in energy biosynthesis and the electron transport chain (ETC). Further compounding the problem, complex interlinking pathways in genome-scale metabolic models, and the need for extensive gapfilling to support complex biomass reactions, often results in predicting unrealistic yields or unrealistic physiological flux profiles. As a result, to overcome this challenge, we developed methods and tools to build high quality core metabolic models (CMM) representing accurate energy biosynthesis based on a well studied, phylogenetically diverse set of modelmore » organisms. We compare these models to explore the variability of core pathways across all microbial life, and by analyzing the ability of our core models to synthesize ATP and essential biomass precursors, we evaluate the extent to which the core metabolic pathways and functional ETCs are known for all microbes. 6,600 (80 %) of our models were found to have some type of aerobic ETC, whereas 5,100 (62 %) have an anaerobic ETC, and 1,279 (15 %) do not have any ETC. Using our manually curated ETC and energy biosynthesis pathways with no gapfilling at all, we predict accurate ATP yields for nearly 5586 (70 %) of the models under aerobic and anaerobic growth conditions. This study revealed gaps in our knowledge of the central pathways that result in 2,495 (30 %) CMMs being unable to produce ATP under any of the tested conditions. We then established a methodology for the systematic identification and correction of inconsistent annotations using core metabolic models coupled with phylogenetic analysis. In conclusion, we predict accurate energy yields based on our improved annotations in energy biosynthesis pathways and the implementation of diverse ETC reactions across the microbial tree of life. We highlighted missing annotations that were essential

  12. NPAC-Nozzle Performance Analysis Code

    NASA Technical Reports Server (NTRS)

    Barnhart, Paul J.

    1997-01-01

    A simple and accurate nozzle performance analysis methodology has been developed. The geometry modeling requirements are minimal and very flexible, thus allowing rapid design evaluations. The solution techniques accurately couple: continuity, momentum, energy, state, and other relations which permit fast and accurate calculations of nozzle gross thrust. The control volume and internal flow analyses are capable of accounting for the effects of: over/under expansion, flow divergence, wall friction, heat transfer, and mass addition/loss across surfaces. The results from the nozzle performance methodology are shown to be in excellent agreement with experimental data for a variety of nozzle designs over a range of operating conditions.

  13. Vision-based building energy diagnostics and retrofit analysis using 3D thermography and building information modeling

    NASA Astrophysics Data System (ADS)

    Ham, Youngjib

    associated BIM elements and update their corresponding thermal properties in the gbXML schema. By reflecting the as-is building condition in the BIM-based energy modeling process, this method bridges over the gap between the architectural information in the as-designed BIM and the as-is building condition for accurate energy performance analysis. The performance of each method was validated on ten case studies from interiors and exteriors of existing residential and instructional buildings in IL and VA. The extensive experimental results show the promise of the proposed methods in addressing the fundamental challenges of (1) visual sensing : scaling 2D visual assessments to real-world building environments and localizing energy problems; (2) analytics: subjective and qualitative assessments; and (3) BIM-based building energy analysis : a lack of procedures for reflecting the as-is building condition in the energy modeling process. Beyond the technical contributions, the domain expert surveys conducted in this dissertation show that the proposed methods have potential to improve the quality of thermographic inspection processes and complement the current building energy analysis tools.

  14. Accurate collision-induced line-coupling parameters for the fundamental band of CO in He - Close coupling and coupled states scattering calculations

    NASA Technical Reports Server (NTRS)

    Green, Sheldon; Boissoles, J.; Boulet, C.

    1988-01-01

    The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.

  15. Characterizing the constitutive response and energy absorption of rigid polymeric foams subjected to intermediate-velocity impact

    DOE PAGES

    Koohbor, Behrad; Kidane, Addis; Lu, Wei-Yang

    2016-06-27

    As an optimum energy-absorbing material system, polymeric foams are needed to dissipate the kinetic energy of an impact, while maintaining the impact force transferred to the protected object at a low level. As a result, it is crucial to accurately characterize the load bearing and energy dissipation performance of foams at high strain rate loading conditions. There are certain challenges faced in the accurate measurement of the deformation response of foams due to their low mechanical impedance. In the present work, a non-parametric method is successfully implemented to enable the accurate assessment of the compressive constitutive response of rigid polymericmore » foams subjected to impact loading conditions. The method is based on stereovision high speed photography in conjunction with 3D digital image correlation, and allows for accurate evaluation of inertia stresses developed within the specimen during deformation time. In conclusion, full-field distributions of stress, strain and strain rate are used to extract the local constitutive response of the material at any given location along the specimen axis. In addition, the effective energy absorbed by the material is calculated. Finally, results obtained from the proposed non-parametric analysis are compared with data obtained from conventional test procedures.« less

  16. Energy-Water Nexus | Energy Analysis | NREL

    Science.gov Websites

    Deployment NREL has extensive experience and expertise related to energy-water technology research all along Nexus Energy-Water Nexus Water is required to produce energy. Energy is required to pump, treat , and transport water. The energy-water nexus examines the interactions between these two inextricably

  17. Purification of pharmaceutical preparations using thin-layer chromatography to obtain mass spectra with Direct Analysis in Real Time and accurate mass spectrometry.

    PubMed

    Wood, Jessica L; Steiner, Robert R

    2011-06-01

    Forensic analysis of pharmaceutical preparations requires a comparative analysis with a standard of the suspected drug in order to identify the active ingredient. Purchasing analytical standards can be expensive or unattainable from the drug manufacturers. Direct Analysis in Real Time (DART™) is a novel, ambient ionization technique, typically coupled with a JEOL AccuTOF™ (accurate mass) mass spectrometer. While a fast and easy technique to perform, a drawback of using DART™ is the lack of component separation of mixtures prior to ionization. Various in-house pharmaceutical preparations were purified using thin-layer chromatography (TLC) and mass spectra were subsequently obtained using the AccuTOF™- DART™ technique. Utilizing TLC prior to sample introduction provides a simple, low-cost solution to acquiring mass spectra of the purified preparation. Each spectrum was compared against an in-house molecular formula list to confirm the accurate mass elemental compositions. Spectra of purified ingredients of known pharmaceuticals were added to an in-house library for use as comparators for casework samples. Resolving isomers from one another can be accomplished using collision-induced dissociation after ionization. Challenges arose when the pharmaceutical preparation required an optimized TLC solvent to achieve proper separation and purity of the standard. Purified spectra were obtained for 91 preparations and included in an in-house drug standard library. Primary standards would only need to be purchased when pharmaceutical preparations not previously encountered are submitted for comparative analysis. TLC prior to DART™ analysis demonstrates a time efficient and cost saving technique for the forensic drug analysis community. Copyright © 2011 John Wiley & Sons, Ltd. Copyright © 2011 John Wiley & Sons, Ltd.

  18. Extracting Time-Accurate Acceleration Vectors From Nontrivial Accelerometer Arrangements.

    PubMed

    Franck, Jennifer A; Blume, Janet; Crisco, Joseph J; Franck, Christian

    2015-09-01

    Sports-related concussions are of significant concern in many impact sports, and their detection relies on accurate measurements of the head kinematics during impact. Among the most prevalent recording technologies are videography, and more recently, the use of single-axis accelerometers mounted in a helmet, such as the HIT system. Successful extraction of the linear and angular impact accelerations depends on an accurate analysis methodology governed by the equations of motion. Current algorithms are able to estimate the magnitude of acceleration and hit location, but make assumptions about the hit orientation and are often limited in the position and/or orientation of the accelerometers. The newly formulated algorithm presented in this manuscript accurately extracts the full linear and rotational acceleration vectors from a broad arrangement of six single-axis accelerometers directly from the governing set of kinematic equations. The new formulation linearizes the nonlinear centripetal acceleration term with a finite-difference approximation and provides a fast and accurate solution for all six components of acceleration over long time periods (>250 ms). The approximation of the nonlinear centripetal acceleration term provides an accurate computation of the rotational velocity as a function of time and allows for reconstruction of a multiple-impact signal. Furthermore, the algorithm determines the impact location and orientation and can distinguish between glancing, high rotational velocity impacts, or direct impacts through the center of mass. Results are shown for ten simulated impact locations on a headform geometry computed with three different accelerometer configurations in varying degrees of signal noise. Since the algorithm does not require simplifications of the actual impacted geometry, the impact vector, or a specific arrangement of accelerometer orientations, it can be easily applied to many impact investigations in which accurate kinematics need

  19. Exergy Analysis for Energy Systems

    DTIC Science & Technology

    2006-09-01

    Webb, The effect of viscous dissipation in thermally fully- developed electro-osmotic heat transfer in microchannels, International Journal of Heat...electro-osmotic heat transfer in microchannel, International Journal of Heat & Mass Transfer 46(2003)1359–1369 [19] D. Maynes, B. Webb, Fully...AFRL-VA-WP-TM-2007-3095 EXERGY ANALYSIS FOR ENERGY SYSTEMS Dr. Rama S.R. Gorla Gorla Consultants, Inc. SEPTEMBER 2006 Final

  20. Accurate determination of the geoid undulation N

    NASA Astrophysics Data System (ADS)

    Lambrou, E.; Pantazis, G.; Balodimos, D. D.

    2003-04-01

    This work is related to the activities of the CERGOP Study Group Geodynamics of the Balkan Peninsula, presents a method for the determination of the variation ΔN and, indirectly, of the geoid undulation N with an accuracy of a few millimeters. It is based on the determination of the components xi, eta of the deflection of the vertical using modern geodetic instruments (digital total station and GPS receiver). An analysis of the method is given. Accuracy of the order of 0.01arcsec in the estimated values of the astronomical coordinates Φ and Δ is achieved. The result of applying the proposed method in an area around Athens is presented. In this test application, a system is used which takes advantage of the capabilities of modern geodetic instruments. The GPS receiver permits the determination of the geodetic coordinates at a chosen reference system and, in addition, provides accurate timing information. The astronomical observations are performed through a digital total station with electronic registering of angles and time. The required accuracy of the values of the coordinates is achieved in about four hours of fieldwork. In addition, the instrumentation is lightweight, easily transportable and can be setup in the field very quickly. Combined with a stream-lined data reduction procedure and the use of up-to-date astrometric data, the values of the components xi, eta of the deflection of the vertical and, eventually, the changes ΔN of the geoid undulation are determined easily and accurately. In conclusion, this work demonstrates that it is quite feasible to create an accurate map of the geoid undulation, especially in areas that present large geoid variations and other methods are not capable to give accurate and reliable results.

  1. How important is getting the land surface energy exchange correct in WRF for wind energy forecasting?

    NASA Astrophysics Data System (ADS)

    Wharton, S.; Simpson, M.; Osuna, J. L.; Newman, J. F.; Biraud, S.

    2013-12-01

    Wind power forecasting is plagued with difficulties in accurately predicting the occurrence and intensity of atmospheric conditions at the heights spanned by industrial-scale turbines (~ 40 to 200 m above ground level). Better simulation of the relevant physics would enable operational practices such as integration of large fractions of wind power into power grids, scheduling maintenance on wind energy facilities, and deciding design criteria based on complex loads for next-generation turbines and siting. Accurately simulating the surface energy processes in numerical models may be critically important for wind energy forecasting as energy exchange at the surface strongly drives atmospheric mixing (i.e., stability) in the lower layers of the planetary boundary layer (PBL), which in turn largely determines wind shear and turbulence at heights found in the turbine rotor-disk. We hypothesize that simulating accurate a surface-atmosphere energy coupling should lead to more accurate predictions of wind speed and turbulence at heights within the turbine rotor-disk. Here, we tested 10 different land surface model configurations in the Weather Research and Forecasting (WRF) model including Noah, Noah-MP, SSiB, Pleim-Xiu, RUC, and others to evaluate (1) the accuracy of simulated surface energy fluxes to flux tower measurements, (2) the accuracy of forecasted wind speeds to observations at rotor-disk heights, and (3) the sensitivity of forecasting hub-height rotor disk wind speed to the choice of land surface model. WRF was run for four, two-week periods covering both summer and winter periods over the Southern Great Plains ARM site in Oklahoma. Continuous measurements of surface energy fluxes and lidar-based wind speed, direction and turbulence were also available. The SGP ARM site provided an ideal location for this evaluation as it centrally located in the wind-rich Great Plains and multi-MW wind farms are rapidly expanding in the area. We found significant differences in

  2. Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

    NASA Astrophysics Data System (ADS)

    Diniz, Leonardo G.; Kirnosov, Nikita; Alijah, Alexander; Mohallem, José R.; Adamowicz, Ludwik

    2016-04-01

    A very accurate dipole moment curve (DMC) for the ground X1Σ+ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC - the most accurate to our knowledge - and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with ΔJ = - 1 and Δv ⩽ 5 . The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7LiH available in the literature.

  3. Graded Interface Models for more accurate Determination of van der Waals-London Dispersion Interactions across Grain Boundaries

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

    van Benthem, Klaus; Tan, Guolong; French, Roger H

    2006-01-01

    Attractive van der Waals V London dispersion interactions between two half crystals arise from local physical property gradients within the interface layer separating the crystals. Hamaker coefficients and London dispersion energies were quantitatively determined for 5 and near- 13 grain boundaries in SrTiO3 by analysis of spatially resolved valence electron energy-loss spectroscopy (VEELS) data. From the experimental data, local complex dielectric functions were determined, from which optical properties can be locally analysed. Both local electronic structures and optical properties revealed gradients within the grain boundary cores of both investigated interfaces. The obtained results show that even in the presence ofmore » atomically structured grain boundary cores with widths of less than 1 nm, optical properties have to be represented with gradual changes across the grain boundary structures to quantitatively reproduce accurate van der Waals V London dispersion interactions. London dispersion energies of the order of 10% of the apparent interface energies of SrTiO3 were observed, demonstrating their significance in the grain boundary formation process. The application of different models to represent optical property gradients shows that long-range van der Waals V London dispersion interactions scale significantly with local, i.e atomic length scale property variations.« less

  4. Toward Accurate and Quantitative Comparative Metagenomics

    PubMed Central

    Nayfach, Stephen; Pollard, Katherine S.

    2016-01-01

    Shotgun metagenomics and computational analysis are used to compare the taxonomic and functional profiles of microbial communities. Leveraging this approach to understand roles of microbes in human biology and other environments requires quantitative data summaries whose values are comparable across samples and studies. Comparability is currently hampered by the use of abundance statistics that do not estimate a meaningful parameter of the microbial community and biases introduced by experimental protocols and data-cleaning approaches. Addressing these challenges, along with improving study design, data access, metadata standardization, and analysis tools, will enable accurate comparative metagenomics. We envision a future in which microbiome studies are replicable and new metagenomes are easily and rapidly integrated with existing data. Only then can the potential of metagenomics for predictive ecological modeling, well-powered association studies, and effective microbiome medicine be fully realized. PMID:27565341

  5. Motor equivalence during multi-finger accurate force production

    PubMed Central

    Mattos, Daniela; Schöner, Gregor; Zatsiorsky, Vladimir M.; Latash, Mark L.

    2014-01-01

    We explored stability of multi-finger cyclical accurate force production action by analysis of responses to small perturbations applied to one of the fingers and inter-cycle analysis of variance. Healthy subjects performed two versions of the cyclical task, with and without an explicit target. The “inverse piano” apparatus was used to lift/lower a finger by 1 cm over 0.5 s; the subjects were always instructed to perform the task as accurate as they could at all times. Deviations in the spaces of finger forces and modes (hypothetical commands to individual fingers) were quantified in directions that did not change total force (motor equivalent) and in directions that changed the total force (non-motor equivalent). Motor equivalent deviations started immediately with the perturbation and increased progressively with time. After a sequence of lifting-lowering perturbations leading to the initial conditions, motor equivalent deviations were dominating. These phenomena were less pronounced for analysis performed with respect to the total moment of force with respect to an axis parallel to the forearm/hand. Analysis of inter-cycle variance showed consistently higher variance in a subspace that did not change the total force as compared to the variance that affected total force. We interpret the results as reflections of task-specific stability of the redundant multi-finger system. Large motor equivalent deviations suggest that reactions of the neuromotor system to a perturbation involve large changes of neural commands that do not affect salient performance variables, even during actions with the purpose to correct those salient variables. Consistency of the analyses of motor equivalence and variance analysis provides additional support for the idea of task-specific stability ensured at a neural level. PMID:25344311

  6. Analysis of lunar regolith thermal energy storage

    NASA Technical Reports Server (NTRS)

    Colozza, Anthony J.

    1991-01-01

    The concept of using lunar regolith as a thermal energy storage medium was evaluated. The concept was examined by mathematically modeling the absorption and transfer of heat by the lunar regolith. Regolith thermal and physical properties were established through various sources as functions of temperature. Two cases were considered: a semi-infinite, constant temperature, cylindrical heat source embedded in a continuum of lunar regolith and a spherically shaped molten zone of lunar regolith set with an initial temperature profile. The cylindrical analysis was performed in order to examine the amount of energy which can be stored in the regolith during the day. At night, the cylinder acted as a perfect insulator. This cycling was performed until a steady state situation was reached in the surrounding regolith. It was determined that a cycling steady state occurs after approximately 15 day/night cycles. Results were obtained for cylinders of various diameters. The spherical molten zone analysis was performed to establish the amount of thermal energy, within the regolith, necessary to maintain some molten material throughout a nighttime period. This surrounding temperature profile was modeled after the cycling steady state temperature profile established by the cylindrical analysis. It was determined that a molten sphere diameter of 4.76 m is needed to maintain a core temperature near the low end of the melting temperature range throughout one nighttime period.

  7. Energy analysis of coal, fission, and fusion power plants

    NASA Astrophysics Data System (ADS)

    Tsoulfanidis, N.

    1981-04-01

    The method of net energy analysis has been applied to coal, fission, and fusion power plants. Energy consumption over the lifetime of the plants has been calculated for construction, operation and maintenance, fuel, public welfare, and land use and restoration. Thermal and electric energy requirements were obtained separately for each energy consuming sector. The results of the study are presented in three ways: total energy requirements, energy gain ratio, and payback periods. All three types of power plants are net producers of energy. The coal and fusion power plants are superior to fission plants from the energy efficiency point of view. Fission plants will improve considerably if the centrifuge replaces the gaseous diffusion as a method of enrichment.

  8. Molecular Simulation of the Free Energy for the Accurate Determination of Phase Transition Properties of Molecular Solids

    NASA Astrophysics Data System (ADS)

    Sellers, Michael; Lisal, Martin; Brennan, John

    2015-06-01

    Investigating the ability of a molecular model to accurately represent a real material is crucial to model development and use. When the model simulates materials in extreme conditions, one such property worth evaluating is the phase transition point. However, phase transitions are often overlooked or approximated because of difficulty or inaccuracy when simulating them. Techniques such as super-heating or super-squeezing a material to induce a phase change suffer from inherent timescale limitations leading to ``over-driving,'' and dual-phase simulations require many long-time runs to seek out what frequently results in an inexact location of phase-coexistence. We present a compilation of methods for the determination of solid-solid and solid-liquid phase transition points through the accurate calculation of the chemical potential. The methods are applied to the Smith-Bharadwaj atomistic potential's representation of cyclotrimethylene trinitramine (RDX) to accurately determine its melting point (Tm) and the alpha to gamma solid phase transition pressure. We also determine Tm for a coarse-grain model of RDX, and compare its value to experiment and atomistic counterpart. All methods are employed via the LAMMPS simulator, resulting in 60-70 simulations that total 30-50 ns. Approved for public release. Distribution is unlimited.

  9. NNLOPS accurate associated HW production

    NASA Astrophysics Data System (ADS)

    Astill, William; Bizon, Wojciech; Re, Emanuele; Zanderighi, Giulia

    2016-06-01

    We present a next-to-next-to-leading order accurate description of associated HW production consistently matched to a parton shower. The method is based on reweighting events obtained with the HW plus one jet NLO accurate calculation implemented in POWHEG, extended with the MiNLO procedure, to reproduce NNLO accurate Born distributions. Since the Born kinematics is more complex than the cases treated before, we use a parametrization of the Collins-Soper angles to reduce the number of variables required for the reweighting. We present phenomenological results at 13 TeV, with cuts suggested by the Higgs Cross section Working Group.

  10. Prediction equation for estimating total daily energy requirements of special operations personnel.

    PubMed

    Barringer, N D; Pasiakos, S M; McClung, H L; Crombie, A P; Margolis, L M

    2018-01-01

    Special Operations Forces (SOF) engage in a variety of military tasks with many producing high energy expenditures, leading to undesired energy deficits and loss of body mass. Therefore, the ability to accurately estimate daily energy requirements would be useful for accurate logistical planning. Generate a predictive equation estimating energy requirements of SOF. Retrospective analysis of data collected from SOF personnel engaged in 12 different SOF training scenarios. Energy expenditure and total body water were determined using the doubly-labeled water technique. Physical activity level was determined as daily energy expenditure divided by resting metabolic rate. Physical activity level was broken into quartiles (0 = mission prep, 1 = common warrior tasks, 2 = battle drills, 3 = specialized intense activity) to generate a physical activity factor (PAF). Regression analysis was used to construct two predictive equations (Model A; body mass and PAF, Model B; fat-free mass and PAF) estimating daily energy expenditures. Average measured energy expenditure during SOF training was 4468 (range: 3700 to 6300) Kcal·d- 1 . Regression analysis revealed that physical activity level ( r  = 0.91; P  < 0.05) and body mass ( r  = 0.28; P  < 0.05; Model A), or fat-free mass (FFM; r  = 0.32; P  < 0.05; Model B) were the factors that most highly predicted energy expenditures. Predictive equations coupling PAF with body mass (Model A) and FFM (Model B), were correlated ( r  = 0.74 and r  = 0.76, respectively) and did not differ [mean ± SEM: Model A; 4463 ± 65 Kcal·d - 1 , Model B; 4462 ± 61 Kcal·d - 1 ] from DLW measured energy expenditures. By quantifying and grouping SOF training exercises into activity factors, SOF energy requirements can be predicted with reasonable accuracy and these equations used by dietetic/logistical personnel to plan appropriate feeding regimens to meet SOF nutritional requirements

  11. Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

    PubMed

    Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

    2017-07-20

    The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.

  12. Accurate Analysis of the Change in Volume, Location, and Shape of Metastatic Cervical Lymph Nodes During Radiotherapy

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

    Takao, Seishin, E-mail: takao@mech-me.eng.hokudai.ac.jp; Tadano, Shigeru; Taguchi, Hiroshi

    2011-11-01

    Purpose: To establish a method for the accurate acquisition and analysis of the variations in tumor volume, location, and three-dimensional (3D) shape of tumors during radiotherapy in the era of image-guided radiotherapy. Methods and Materials: Finite element models of lymph nodes were developed based on computed tomography (CT) images taken before the start of treatment and every week during the treatment period. A surface geometry map with a volumetric scale was adopted and used for the analysis. Six metastatic cervical lymph nodes, 3.5 to 55.1 cm{sup 3} before treatment, in 6 patients with head and neck carcinomas were analyzed inmore » this study. Three fiducial markers implanted in mouthpieces were used for the fusion of CT images. Changes in the location of the lymph nodes were measured on the basis of these fiducial markers. Results: The surface geometry maps showed convex regions in red and concave regions in blue to ensure that the characteristics of the 3D tumor geometries are simply understood visually. After the irradiation of 66 to 70 Gy in 2 Gy daily doses, the patterns of the colors had not changed significantly, and the maps before and during treatment were strongly correlated (average correlation coefficient was 0.808), suggesting that the tumors shrank uniformly, maintaining the original characteristics of the shapes in all 6 patients. The movement of the gravitational center of the lymph nodes during the treatment period was everywhere less than {+-}5 mm except in 1 patient, in whom the change reached nearly 10 mm. Conclusions: The surface geometry map was useful for an accurate evaluation of the changes in volume and 3D shapes of metastatic lymph nodes. The fusion of the initial and follow-up CT images based on fiducial markers enabled an analysis of changes in the location of the targets. Metastatic cervical lymph nodes in patients were suggested to decrease in size without significant changes in the 3D shape during radiotherapy. The

  13. Analysis of calibration materials to improve dual-energy CT scanning for petrophysical applications

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

    Ayyalasomavaiula, K.; McIntyre, D.; Jain, J.

    2011-01-01

    Dual energy CT-scanning is a rapidly emerging imaging technique employed in non-destructive evaluation of various materials. Although CT (Computerized Tomography) has been used for characterizing rocks and visualizing and quantifying multiphase flow through rocks for over 25 years, most of the scanning is done at a voltage setting above 100 kV for taking advantage of the Compton scattering (CS) effect, which responds to density changes. Below 100 kV the photoelectric effect (PE) is dominant which responds to the effective atomic numbers (Zeff), which is directly related to the photo electric factor. Using the combination of the two effects helps inmore » better characterization of reservoir rocks. The most common technique for dual energy CT-scanning relies on homogeneous calibration standards to produce the most accurate decoupled data. However, the use of calibration standards with impurities increases the probability of error in the reconstructed data and results in poor rock characterization. This work combines ICP-OES (inductively coupled plasma optical emission spectroscopy) and LIBS (laser induced breakdown spectroscopy) analytical techniques to quantify the type and level of impurities in a set of commercially purchased calibration standards used in dual-energy scanning. The Zeff data on the calibration standards with and without impurity data were calculated using the weighted linear combination of the various elements present and used in calculating Zeff using the dual energy technique. Results show 2 to 5% difference in predicted Zeff values which may affect the corresponding log calibrations. The effect that these techniques have on improving material identification data is discussed and analyzed. The workflow developed in this paper will translate to a more accurate material identification estimates for unknown samples and improve calibration of well logging tools.« less

  14. Energy Engineering Analysis Program, limited energy study of steam distribution systems, Hawthorne Army Ammunition Depot, Hawthorne, Nevada. Energy report

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

    NONE

    1995-07-01

    This report summarizes all work of the Limited Energy Study of Steam Distribution Systems, Energy Engineering Analysis Program, Hawthorne Army Ammunition Depot (HWAAD), Nevada. The purpose of this limited energy study is to evaluate steam distribution and condensate collection systems in both the Industrial Area and Ordnance Area of HWAAD to develop a set of replacement actions that will reduce energy consumption and operating costs. These efforts consist of corrections and revisions to previously submitted funding requests. A number of facilities covering over 140,000 acres constitute HWAAD; however, this study was limited to the Industrial and Ordnance Areas.

  15. [Thermal energy utilization analysis and energy conservation measures of fluidized bed dryer].

    PubMed

    Xing, Liming; Zhao, Zhengsheng

    2012-07-01

    To propose measures for enhancing thermal energy utilization by analyzing drying process and operation principle of fluidized bed dryers,in order to guide optimization and upgrade of fluidized bed drying equipment. Through a systematic analysis on drying process and operation principle of fluidized beds,the energy conservation law was adopted to calculate thermal energy of dryers. The thermal energy of fluidized bed dryers is mainly used to make up for thermal consumption of water evaporation (Qw), hot air from outlet equipment (Qe), thermal consumption for heating and drying wet materials (Qm) and heat dissipation to surroundings through hot air pipelines and cyclone separators. Effective measures and major approaches to enhance thermal energy utilization of fluidized bed dryers were to reduce exhaust gas out by the loss of heat Qe, recycle dryer export air quantity of heat, preserve heat for dry towers, hot air pipes and cyclone separators, dehumidify clean air in inlets and reasonably control drying time and air temperature. Such technical parameters such air supply rate, air inlet temperature and humidity, material temperature and outlet temperature and humidity are set and controlled to effectively save energy during the drying process and reduce the production cost.

  16. Fat-free mass prediction equations for bioelectric impedance analysis compared to dual energy X-ray absorptiometry in obese adolescents: a validation study.

    PubMed

    Hofsteenge, Geesje H; Chinapaw, Mai J M; Weijs, Peter J M

    2015-10-15

    In clinical practice, patient friendly methods to assess body composition in obese adolescents are needed. Therefore, the bioelectrical impedance analysis (BIA) related fat-free mass (FFM) prediction equations (FFM-BIA) were evaluated in obese adolescents (age 11-18 years) compared to FFM measured by dual-energy x-ray absorptiometry (FFM-DXA) and a new population specific FFM-BIA equation is developed. After an overnight fast, the subjects attended the outpatient clinic. After measuring height and weight, a full body scan by dual-energy x-ray absorptiometry (DXA) and a BIA measurement was performed. Thirteen predictive FFM-BIA equations based on weight, height, age, resistance, reactance and/or impedance were systematically selected and compared to FFM-DXA. Accuracy of FFM-BIA equations was evaluated by the percentage adolescents predicted within 5% of FFM-DXA measured, the mean percentage difference between predicted and measured values (bias) and the Root Mean Squared prediction Error (RMSE). Multiple linear regression was conducted to develop a new BIA equation. Validation was based on 103 adolescents (60% girls), age 14.5 (sd1.7) years, weight 94.1 (sd15.6) kg and FFM-DXA of 56.1 (sd9.8) kg. The percentage accurate estimations varied between equations from 0 to 68%; bias ranged from -29.3 to +36.3% and RMSE ranged from 2.8 to 12.4 kg. An alternative prediction equation was developed: FFM = 0.527 * H(cm)(2)/Imp + 0.306 * weight - 1.862 (R(2) = 0.92, SEE = 2.85 kg). Percentage accurate prediction was 76%. Compared to DXA, the Gray equation underestimated the FFM with 0.4 kg (55.7 ± 8.3), had an RMSE of 3.2 kg, 63% accurate prediction and the smallest bias of (-0.1%). When split by sex, the Gray equation had the narrowest range in accurate predictions, bias, and RMSE. For the assessment of FFM with BIA, the Gray-FFM equation appears to be the most accurate, but 63% is still not at an acceptable accuracy level for obese adolescents. The new equation appears to

  17. Energy Analysis.

    ERIC Educational Resources Information Center

    Bazjanac, Vladimir

    1981-01-01

    The Aquatic Center at Corvallis (Oregon) is analyzed for energy use. Energy conservation in the building would be accomplished best through heavy insulation of exterior surfaces and the maximization of passive solar gain. (Author/MLF)

  18. Toward Accurate and Quantitative Comparative Metagenomics.

    PubMed

    Nayfach, Stephen; Pollard, Katherine S

    2016-08-25

    Shotgun metagenomics and computational analysis are used to compare the taxonomic and functional profiles of microbial communities. Leveraging this approach to understand roles of microbes in human biology and other environments requires quantitative data summaries whose values are comparable across samples and studies. Comparability is currently hampered by the use of abundance statistics that do not estimate a meaningful parameter of the microbial community and biases introduced by experimental protocols and data-cleaning approaches. Addressing these challenges, along with improving study design, data access, metadata standardization, and analysis tools, will enable accurate comparative metagenomics. We envision a future in which microbiome studies are replicable and new metagenomes are easily and rapidly integrated with existing data. Only then can the potential of metagenomics for predictive ecological modeling, well-powered association studies, and effective microbiome medicine be fully realized. Copyright © 2016 Elsevier Inc. All rights reserved.

  19. BlueDetect: An iBeacon-Enabled Scheme for Accurate and Energy-Efficient Indoor-Outdoor Detection and Seamless Location-Based Service

    PubMed Central

    Zou, Han; Jiang, Hao; Luo, Yiwen; Zhu, Jianjie; Lu, Xiaoxuan; Xie, Lihua

    2016-01-01

    The location and contextual status (indoor or outdoor) is fundamental and critical information for upper-layer applications, such as activity recognition and location-based services (LBS) for individuals. In addition, optimizations of building management systems (BMS), such as the pre-cooling or heating process of the air-conditioning system according to the human traffic entering or exiting a building, can utilize the information, as well. The emerging mobile devices, which are equipped with various sensors, become a feasible and flexible platform to perform indoor-outdoor (IO) detection. However, power-hungry sensors, such as GPS and WiFi, should be used with caution due to the constrained battery storage on mobile device. We propose BlueDetect: an accurate, fast response and energy-efficient scheme for IO detection and seamless LBS running on the mobile device based on the emerging low-power iBeacon technology. By leveraging the on-broad Bluetooth module and our proposed algorithms, BlueDetect provides a precise IO detection service that can turn on/off on-board power-hungry sensors smartly and automatically, optimize their performances and reduce the power consumption of mobile devices simultaneously. Moreover, seamless positioning and navigation services can be realized by it, especially in a semi-outdoor environment, which cannot be achieved by GPS or an indoor positioning system (IPS) easily. We prototype BlueDetect on Android mobile devices and evaluate its performance comprehensively. The experimental results have validated the superiority of BlueDetect in terms of IO detection accuracy, localization accuracy and energy consumption. PMID:26907295

  20. Accurate Arabic Script Language/Dialect Classification

    DTIC Science & Technology

    2014-01-01

    Army Research Laboratory Accurate Arabic Script Language/Dialect Classification by Stephen C. Tratz ARL-TR-6761 January 2014 Approved for public...1197 ARL-TR-6761 January 2014 Accurate Arabic Script Language/Dialect Classification Stephen C. Tratz Computational and Information Sciences...Include area code) Standard Form 298 (Rev. 8/98) Prescribed by ANSI Std. Z39.18 January 2014 Final Accurate Arabic Script Language/Dialect Classification

  1. Identification of Importin 8 (IPO8) as the most accurate reference gene for the clinicopathological analysis of lung specimens

    PubMed Central

    Nguewa, Paul A; Agorreta, Jackeline; Blanco, David; Lozano, Maria Dolores; Gomez-Roman, Javier; Sanchez, Blas A; Valles, Iñaki; Pajares, Maria J; Pio, Ruben; Rodriguez, Maria Jose; Montuenga, Luis M; Calvo, Alfonso

    2008-01-01

    Background The accurate normalization of differentially expressed genes in lung cancer is essential for the identification of novel therapeutic targets and biomarkers by real time RT-PCR and microarrays. Although classical "housekeeping" genes, such as GAPDH, HPRT1, and beta-actin have been widely used in the past, their accuracy as reference genes for lung tissues has not been proven. Results We have conducted a thorough analysis of a panel of 16 candidate reference genes for lung specimens and lung cell lines. Gene expression was measured by quantitative real time RT-PCR and expression stability was analyzed with the softwares GeNorm and NormFinder, mean of |ΔCt| (= |Ct Normal-Ct tumor|) ± SEM, and correlation coefficients among genes. Systematic comparison between candidates led us to the identification of a subset of suitable reference genes for clinical samples: IPO8, ACTB, POLR2A, 18S, and PPIA. Further analysis showed that IPO8 had a very low mean of |ΔCt| (0.70 ± 0.09), with no statistically significant differences between normal and malignant samples and with excellent expression stability. Conclusion Our data show that IPO8 is the most accurate reference gene for clinical lung specimens. In addition, we demonstrate that the commonly used genes GAPDH and HPRT1 are inappropriate to normalize data derived from lung biopsies, although they are suitable as reference genes for lung cell lines. We thus propose IPO8 as a novel reference gene for lung cancer samples. PMID:19014639

  2. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction

    NASA Astrophysics Data System (ADS)

    Soares Dos Santos, Marco P.; Ferreira, Jorge A. F.; Simões, José A. O.; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P.

    2016-01-01

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters.

  3. Magnetic levitation-based electromagnetic energy harvesting: a semi-analytical non-linear model for energy transduction

    PubMed Central

    Soares dos Santos, Marco P.; Ferreira, Jorge A. F.; Simões, José A. O.; Pascoal, Ricardo; Torrão, João; Xue, Xiaozheng; Furlani, Edward P.

    2016-01-01

    Magnetic levitation has been used to implement low-cost and maintenance-free electromagnetic energy harvesting. The ability of levitation-based harvesting systems to operate autonomously for long periods of time makes them well-suited for self-powering a broad range of technologies. In this paper, a combined theoretical and experimental study is presented of a harvester configuration that utilizes the motion of a levitated hard-magnetic element to generate electrical power. A semi-analytical, non-linear model is introduced that enables accurate and efficient analysis of energy transduction. The model predicts the transient and steady-state response of the harvester a function of its motion (amplitude and frequency) and load impedance. Very good agreement is obtained between simulation and experiment with energy errors lower than 14.15% (mean absolute percentage error of 6.02%) and cross-correlations higher than 86%. The model provides unique insight into fundamental mechanisms of energy transduction and enables the geometric optimization of harvesters prior to fabrication and the rational design of intelligent energy harvesters. PMID:26725842

  4. Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

    PubMed

    Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M; Woźniak, Krzysztof; Jayatilaka, Dylan

    2016-05-01

    Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A-H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A-H bond lengths with those from neutron measurements for A-H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors.

  5. Hydrogen atoms can be located accurately and precisely by x-ray crystallography

    PubMed Central

    Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan

    2016-01-01

    Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors. PMID:27386545

  6. Accurate numerical solution of the Helmholtz equation by iterative Lanczos reduction.

    PubMed

    Ratowsky, R P; Fleck, J A

    1991-06-01

    The Lanczos recursion algorithm is used to determine forward-propagating solutions for both the paraxial and Helmholtz wave equations for longitudinally invariant refractive indices. By eigenvalue analysis it is demonstrated that the method gives extremely accurate solutions to both equations.

  7. A deep learning approach to estimate stress distribution: a fast and accurate surrogate of finite-element analysis.

    PubMed

    Liang, Liang; Liu, Minliang; Martin, Caitlin; Sun, Wei

    2018-01-01

    Structural finite-element analysis (FEA) has been widely used to study the biomechanics of human tissues and organs, as well as tissue-medical device interactions, and treatment strategies. However, patient-specific FEA models usually require complex procedures to set up and long computing times to obtain final simulation results, preventing prompt feedback to clinicians in time-sensitive clinical applications. In this study, by using machine learning techniques, we developed a deep learning (DL) model to directly estimate the stress distributions of the aorta. The DL model was designed and trained to take the input of FEA and directly output the aortic wall stress distributions, bypassing the FEA calculation process. The trained DL model is capable of predicting the stress distributions with average errors of 0.492% and 0.891% in the Von Mises stress distribution and peak Von Mises stress, respectively. This study marks, to our knowledge, the first study that demonstrates the feasibility and great potential of using the DL technique as a fast and accurate surrogate of FEA for stress analysis. © 2018 The Author(s).

  8. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

    PubMed Central

    Xu, Xin; Goddard, William A.

    2004-01-01

    We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee–Yang–Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee–Yang–Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA. PMID:14981235

  9. Asymptotic modal analysis and statistical energy analysis

    NASA Technical Reports Server (NTRS)

    Dowell, Earl H.

    1988-01-01

    Statistical Energy Analysis (SEA) is defined by considering the asymptotic limit of Classical Modal Analysis, an approach called Asymptotic Modal Analysis (AMA). The general approach is described for both structural and acoustical systems. The theoretical foundation is presented for structural systems, and experimental verification is presented for a structural plate responding to a random force. Work accomplished subsequent to the grant initiation focusses on the acoustic response of an interior cavity (i.e., an aircraft or spacecraft fuselage) with a portion of the wall vibrating in a large number of structural modes. First results were presented at the ASME Winter Annual Meeting in December, 1987, and accepted for publication in the Journal of Vibration, Acoustics, Stress and Reliability in Design. It is shown that asymptotically as the number of acoustic modes excited becomes large, the pressure level in the cavity becomes uniform except at the cavity boundaries. However, the mean square pressure at the cavity corner, edge and wall is, respectively, 8, 4, and 2 times the value in the cavity interior. Also it is shown that when the portion of the wall which is vibrating is near a cavity corner or edge, the response is significantly higher.

  10. Renewable Energy Data, Analysis, and Decisions: A Guide for Practitioners

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

    Cox, Sarah L; Lopez, Anthony J; Watson, Andrea C

    High-quality renewable energy resource data and other geographic information system (GIS) data are essential for the transition to a clean energy economy that prioritizes local resources, improves resiliency, creates jobs, and promotes energy independence. This guide is intended to support policymakers and planners, as well as technical experts, consultants, and academics in incorporating improved data and analysis into renewable energy decision-making.

  11. Improving the Accuracy of Software-Based Energy Analysis for Residential Buildings (Presentation)

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

    Polly, B.

    2011-09-01

    This presentation describes the basic components of software-based energy analysis for residential buildings, explores the concepts of 'error' and 'accuracy' when analysis predictions are compared to measured data, and explains how NREL is working to continuously improve the accuracy of energy analysis methods.

  12. Quantitative analysis of naphthenic acids in water by liquid chromatography-accurate mass time-of-flight mass spectrometry.

    PubMed

    Hindle, Ralph; Noestheden, Matthew; Peru, Kerry; Headley, John

    2013-04-19

    This study details the development of a routine method for quantitative analysis of oil sands naphthenic acids, which are a complex class of compounds found naturally and as contaminants in oil sands process waters from Alberta's Athabasca region. Expanding beyond classical naphthenic acids (CnH2n-zO2), those compounds conforming to the formula CnH2n-zOx (where 2≥x≤4) were examined in commercial naphthenic acid and environmental water samples. HPLC facilitated a five-fold reduction in ion suppression when compared to the more commonly used flow injection analysis. A comparison of 39 model naphthenic acids revealed significant variability in response factors, demonstrating the necessity of using naphthenic acid mixtures for quantitation, rather than model compounds. It was also demonstrated that naphthenic acidic heterogeneity (commercial and environmental) necessitates establishing a single NA mix as the standard against which all quantitation is performed. The authors present the first ISO17025 accredited method for the analysis of naphthenic acids in water using HPLC high resolution accurate mass time-of-flight mass spectrometry. The method detection limit was 1mg/L total oxy-naphthenic acids (Sigma technical mix). Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  14. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure.

  15. NECAP 4.1: NASA's Energy-Cost Analysis Program input manual

    NASA Technical Reports Server (NTRS)

    Jensen, R. N.

    1982-01-01

    The computer program NECAP (NASA's Energy Cost Analysis Program) is described. The program is a versatile building design and energy analysis tool which has embodied within it state of the art techniques for performing thermal load calculations and energy use predictions. With the program, comparisons of building designs and operational alternatives for new or existing buildings can be made. The major feature of the program is the response factor technique for calculating the heat transfer through the building surfaces which accounts for the building's mass. The program expands the response factor technique into a space response factor to account for internal building temperature swings; this is extremely important in determining true building loads and energy consumption when internal temperatures are allowed to swing.

  16. Sustainability Analysis | Energy Analysis | NREL

    Science.gov Websites

    environmental, life-cycle, climate, and other impacts of renewable energy technologies. Photo of a man viewing a energy choices within the complex web of connections between energy and water. Life Cycle Assessment Harmonization Our life cycle assessment harmonization provides lenders, utility executives, and lawmakers with

  17. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

  18. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

  19. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

  20. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

  1. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

  2. Accurate Prediction of Motor Failures by Application of Multi CBM Tools: A Case Study

    NASA Astrophysics Data System (ADS)

    Dutta, Rana; Singh, Veerendra Pratap; Dwivedi, Jai Prakash

    2018-02-01

    Motor failures are very difficult to predict accurately with a single condition-monitoring tool as both electrical and the mechanical systems are closely related. Electrical problem, like phase unbalance, stator winding insulation failures can, at times, lead to vibration problem and at the same time mechanical failures like bearing failure, leads to rotor eccentricity. In this case study of a 550 kW blower motor it has been shown that a rotor bar crack was detected by current signature analysis and vibration monitoring confirmed the same. In later months in a similar motor vibration monitoring predicted bearing failure and current signature analysis confirmed the same. In both the cases, after dismantling the motor, the predictions were found to be accurate. In this paper we will be discussing the accurate predictions of motor failures through use of multi condition monitoring tools with two case studies.

  3. On numerically accurate finite element

    NASA Technical Reports Server (NTRS)

    Nagtegaal, J. C.; Parks, D. M.; Rice, J. R.

    1974-01-01

    A general criterion for testing a mesh with topologically similar repeat units is given, and the analysis shows that only a few conventional element types and arrangements are, or can be made suitable for computations in the fully plastic range. Further, a new variational principle, which can easily and simply be incorporated into an existing finite element program, is presented. This allows accurate computations to be made even for element designs that would not normally be suitable. Numerical results are given for three plane strain problems, namely pure bending of a beam, a thick-walled tube under pressure, and a deep double edge cracked tensile specimen. The effects of various element designs and of the new variational procedure are illustrated. Elastic-plastic computation at finite strain are discussed.

  4. Wave energy budget analysis in the Earth's radiation belts uncovers a missing energy.

    PubMed

    Artemyev, A V; Agapitov, O V; Mourenas, D; Krasnoselskikh, V V; Mozer, F S

    2015-05-15

    Whistler-mode emissions are important electromagnetic waves pervasive in the Earth's magnetosphere, where they continuously remove or energize electrons trapped by the geomagnetic field, controlling radiation hazards to satellites and astronauts and the upper-atmosphere ionization or chemical composition. Here, we report an analysis of 10-year Cluster data, statistically evaluating the full wave energy budget in the Earth's magnetosphere, revealing that a significant fraction of the energy corresponds to hitherto generally neglected very oblique waves. Such waves, with 10 times smaller magnetic power than parallel waves, typically have similar total energy. Moreover, they carry up to 80% of the wave energy involved in wave-particle resonant interactions. It implies that electron heating and precipitation into the atmosphere may have been significantly under/over-valued in past studies considering only conventional quasi-parallel waves. Very oblique waves may turn out to be a crucial agent of energy redistribution in the Earth's radiation belts, controlled by solar activity.

  5. Energy Abstracts for Policy Analysis. [DOE abstract journal

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

    Thompson, L.M.

    1981-01-01

    Energy Abstracts for Policy Analysis (EAPA), while embracing all phases of energy analysis and development, is limited primarily to nontechnological or quasitechnological articles or reports having significant reference value. This selectivity in scope and coverage of EAPA is effected to emphasize the following: programmatic efforts; policy, legislative, and regulatory aspects; social, economic, and environmental impacts; regional and sectoral analyses, institutional factors, etc. Selection for EAPA is based strictly on content (substantive articles) and is made from Congressional committee prints; federal agency and department reports; regional commission and state and local government reports; periodicals, including trade journals and newsweeklies; conference proceedingsmore » and/or conference papers; books, including manuals, directories, encyclopedias, etc.; and documents from industrial firms, private institutes and foundations, educational institutions, societies, associations, etc. EAPA is available on an exchange basis to universities, research institutions, industrial firms, and publishers of energy information. Federal, state, and municipal agencies concerned with energy development, conservation, and usage may obtain EAPA free of charge. Inquiries should be directed to the Technical Information Center, P.O. Box 62, Oak Ridge, Tennessee 37830. EAPA is available to the public on a subscription basis, which includes 12 monthly issues plus the annual index. All items announced in EAPA exist as separate records on the DOE Energy Data Base.« less

  6. Feedback about More Accurate versus Less Accurate Trials: Differential Effects on Self-Confidence and Activation

    ERIC Educational Resources Information Center

    Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi

    2012-01-01

    One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected by feedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On Day 1, participants performed a golf putting task under one of…

  7. Optimized efficiency in InP nanowire solar cells with accurate 1D analysis

    NASA Astrophysics Data System (ADS)

    Chen, Yang; Kivisaari, Pyry; Pistol, Mats-Erik; Anttu, Nicklas

    2018-01-01

    Semiconductor nanowire arrays are a promising candidate for next generation solar cells due to enhanced absorption and reduced material consumption. However, to optimize their performance, time consuming three-dimensional (3D) opto-electronics modeling is usually performed. Here, we develop an accurate one-dimensional (1D) modeling method for the analysis. The 1D modeling is about 400 times faster than 3D modeling and allows direct application of concepts from planar pn-junctions on the analysis of nanowire solar cells. We show that the superposition principle can break down in InP nanowires due to strong surface recombination in the depletion region, giving rise to an IV-behavior similar to that with low shunt resistance. Importantly, we find that the open-circuit voltage of nanowire solar cells is typically limited by contact leakage. Therefore, to increase the efficiency, we have investigated the effect of high-bandgap GaP carrier-selective contact segments at the top and bottom of the InP nanowire and we find that GaP contact segments improve the solar cell efficiency. Next, we discuss the merit of p-i-n and p-n junction concepts in nanowire solar cells. With GaP carrier selective top and bottom contact segments in the InP nanowire array, we find that a p-n junction design is superior to a p-i-n junction design. We predict a best efficiency of 25% for a surface recombination velocity of 4500 cm s-1, corresponding to a non-radiative lifetime of 1 ns in p-n junction cells. The developed 1D model can be used for general modeling of axial p-n and p-i-n junctions in semiconductor nanowires. This includes also LED applications and we expect faster progress in device modeling using our method.

  8. Optimized efficiency in InP nanowire solar cells with accurate 1D analysis.

    PubMed

    Chen, Yang; Kivisaari, Pyry; Pistol, Mats-Erik; Anttu, Nicklas

    2018-01-26

    Semiconductor nanowire arrays are a promising candidate for next generation solar cells due to enhanced absorption and reduced material consumption. However, to optimize their performance, time consuming three-dimensional (3D) opto-electronics modeling is usually performed. Here, we develop an accurate one-dimensional (1D) modeling method for the analysis. The 1D modeling is about 400 times faster than 3D modeling and allows direct application of concepts from planar pn-junctions on the analysis of nanowire solar cells. We show that the superposition principle can break down in InP nanowires due to strong surface recombination in the depletion region, giving rise to an IV-behavior similar to that with low shunt resistance. Importantly, we find that the open-circuit voltage of nanowire solar cells is typically limited by contact leakage. Therefore, to increase the efficiency, we have investigated the effect of high-bandgap GaP carrier-selective contact segments at the top and bottom of the InP nanowire and we find that GaP contact segments improve the solar cell efficiency. Next, we discuss the merit of p-i-n and p-n junction concepts in nanowire solar cells. With GaP carrier selective top and bottom contact segments in the InP nanowire array, we find that a p-n junction design is superior to a p-i-n junction design. We predict a best efficiency of 25% for a surface recombination velocity of 4500 cm s -1 , corresponding to a non-radiative lifetime of 1 ns in p-n junction cells. The developed 1D model can be used for general modeling of axial p-n and p-i-n junctions in semiconductor nanowires. This includes also LED applications and we expect faster progress in device modeling using our method.

  9. Methodological Guidelines on Net Energy Analysis of Photovoltaic Electricity

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

    Raugei, Marco; Frischknecht, Rolf; Olson, Carol

    Net Energy Analysis (NEA) is a structured, comprehensive method of quantifying the extent to which a given energy source is able to provide a net energy gain (i.e., an energy surplus) to the end user, after accounting for all the energy losses occurring along the chain of processes that are required to exploit it (i.e., for its extraction, processing and transformation into a usable energy carrier, and delivery to the end user), as well as for all the additional energy 'investments' that are required in order to carry out the same chain of processes. However, this general framework leaves themore » individual practitioner with a range of choices that can affect the results and thus, the conclusions of a NEA study. The current IEA PVPS guidelines were developed to provide guidance on assuring consistency, balance, and quality to enhance the credibility and reliability of the results from photovoltaic (PV) NEAs. The guidelines represent a consensus among the authors -- PV NEA experts in North America, Europe, and Asia -- for assumptions made on PV performance, process inputs and outputs, methods of analysis, and reporting of the results. Guidance is given on photovoltaic-specific parameters used as inputs in NEA and on choices and assumptions in inventory data analysis and on implementation of modelling approaches. A consistent approach towards system modelling, the functional unit, the system boundaries and allocation aspects enhances the credibility of PV electricity NEA studies and enables balanced NEA-based comparisons of different electricity producing technologies. This document provides an in-depth discussion of a common metric of NEA, namely the energy return on investment (EROI), and how this is to be interpreted vis-a-vis the deceptively similar-sounding metrics in the field of Life Cycle Assessment (LCA): cumulative energy demand (CED) and non-renewable cumulative energy demand (nr-CED) per unit output. Specifically, a number of key differences are

  10. Application and assessment of multiscale bending energy for morphometric characterization of neural cells

    NASA Astrophysics Data System (ADS)

    Cesar, Roberto Marcondes; Costa, Luciano da Fontoura

    1997-05-01

    The estimation of the curvature of experimentally obtained curves is an important issue in many applications of image analysis including biophysics, biology, particle physics, and high energy physics. However, the accurate calculation of the curvature of digital contours has proven to be a difficult endeavor, mainly because of the noise and distortions that are always present in sampled signals. Errors ranging from 1% to 1000% have been reported with respect to the application of standard techniques in the estimation of the curvature of circular contours [M. Worring and A. W. M. Smeulders, CVGIP: Im. Understanding, 58, 366 (1993)]. This article explains how diagrams of multiscale bending energy can be easily obtained from curvegrams and used as a robust general feature for morphometric characterization of neural cells. The bending energy is an interesting global feature for shape characterization that expresses the amount of energy needed to transform the specific shape under analysis into its lowest energy state (i.e., a circle). The curvegram, which can be accurately obtained by using digital signal processing techniques (more specifically through the Fourier transform and its inverse, as described in this work), provides multiscale representation of the curvature of digital contours. The estimation of the bending energy from the curvegram is introduced and exemplified with respect to a series of neural cells. The masked high curvature effect is reported and its implications to shape analysis are discussed. It is also discussed and illustrated that, by normalizing the multiscale bending energy with respect to a standard circle of unitary perimeter, this feature becomes an effective means for expressing shape complexity in a way that is invariant to rotation, translation, and scaling, and that is robust to noise and other artifacts implied by image acquisition.

  11. Analysis of NREL Cold-Drink Vending Machines for Energy Savings

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

    Deru, M.; Torcellini, P.; Bottom, K.

    NREL Staff, as part of Sustainable NREL, an initiative to improve the overall energy and environmental performance of the lab, decided to control how its vending machines used energy. The cold-drink vending machines across the lab were analyzed for potential energy savings opportunities. This report gives the monitoring and the analysis of two energy conservation measures applied to the cold-drink vending machines at NREL.

  12. A Habermasian Analysis of Local Renewable Energy Deliberations

    ERIC Educational Resources Information Center

    Fast, Stewart

    2013-01-01

    This study pursues a Habermasian analysis of citizen discussions and of the local public sphere to shed light on renewable energy futures in rural east-central Canada. Using data from group discussions, it pursues an investigation of utterances, validity claims and of discourses. The analysis is supplemented by participant observation of publicly…

  13. Functional data analysis of sleeping energy expenditure

    USDA-ARS?s Scientific Manuscript database

    Adequate sleep is crucial during childhood for metabolic health, and physical and cognitive development. Inadequate sleep can disrupt metabolic homeostasis and alter sleeping energy expenditure (SEE). Functional data analysis methods were applied to SEE data to elucidate the population structure of ...

  14. Mobility-based correction for accurate determination of binding constants by capillary electrophoresis-frontal analysis.

    PubMed

    Qian, Cheng; Kovalchik, Kevin A; MacLennan, Matthew S; Huang, Xiaohua; Chen, David D Y

    2017-06-01

    Capillary electrophoresis frontal analysis (CE-FA) can be used to determine binding affinity of molecular interactions. However, its current data processing method mandate specific requirement on the mobilities of the binding pair in order to obtain accurate binding constants. This work shows that significant errors are resulted when the mobilities of the interacting species do not meet these requirements. Therefore, the applicability of CE-FA in many real word applications becomes questionable. An electrophoretic mobility-based correction method is developed in this work based on the flux of each species. A simulation program and a pair of model compounds are used to verify the new equations and evaluate the effectiveness of this method. Ibuprofen and hydroxypropyl-β-cyclodextrinare used to demonstrate the differences in the obtained binding constant by CE-FA when different calculation methods are used, and the results are compared with those obtained by affinity capillary electrophoresis (ACE). The results suggest that CE-FA, with the mobility-based correction method, can be a generally applicable method for a much wider range of applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Accurate calculation and modeling of the adiabatic connection in density functional theory

    NASA Astrophysics Data System (ADS)

    Teale, A. M.; Coriani, S.; Helgaker, T.

    2010-04-01

    AC. When parametrized in terms of the same input data, the AC-CI model offers improved performance over the corresponding AC-D model, which is shown to be the lowest-order contribution to the AC-CI model. The utility of the accurately calculated AC curves for the analysis of standard density functionals is demonstrated for the BLYP exchange-correlation functional and the interaction-strength-interpolation (ISI) model AC integrand. From the results of this analysis, we investigate the performance of our proposed two-parameter AC-D and AC-CI models when a simple density functional for the AC at infinite interaction strength is employed in place of information at the fully interacting point. The resulting two-parameter correlation functionals offer a qualitatively correct behavior of the AC integrand with much improved accuracy over previous attempts. The AC integrands in the present work are recommended as a basis for further work, generating functionals that avoid spurious error cancellations between exchange and correlation energies and give good accuracy for the range of densities and types of correlation contained in the systems studied here.

  16. Analysis of metabolic energy utilization in the Skylab astronauts

    NASA Technical Reports Server (NTRS)

    Leonard, J. I.

    1977-01-01

    Skylab biomedical data regarding man's metabolic processes for extended periods of weightlessness is presented. The data was used in an integrated metabolic balance analysis which included analysis of Skylab water balance, electrolyte balance, evaporative water loss, and body composition. A theoretical analysis of energy utilization in man is presented. The results of the analysis are presented in tabular and graphic format.

  17. Structural Decomposition Analysis of China’s Industrial Energy Consumption Based on Input-Output Analysis

    NASA Astrophysics Data System (ADS)

    Huang, X. Y.; Zhou, J. Q.; Wang, Z.; Deng, L. C.; Hong, S.

    2017-05-01

    China is now at a stage of accelerated industrialization and urbanization, with energy-intensive industries contributing a large proportion of economic growth. In this study, we examined industrial energy consumption by decomposition analysis to describe the driving factors of energy consumption in China. Based on input-output (I-O) tables from the World Input-Output Database (WIOD) website and China’s energy use data from 1995 to 2011, we studied the sectorial changes of energy efficiency during the examined period. The results showed that all industries increased their energy efficiency. Energy consumption was decomposed into three factors by the logarithmic mean Divisia index (LMDI) method. The increase in production output was the leading factor that drives up China’s energy consumption. World Trade Organization accession and financial crises had great impact on the energy consumption. Based on these results, a series of energy policy suggestions for decision-makers has been proposed.

  18. Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.

    PubMed

    Sinha, Debalina; Pavanello, Michele

    2015-08-28

    The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.

  19. Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method

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

    Sinha, Debalina; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu

    2015-08-28

    The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term themore » Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.« less

  20. High Frequency QRS ECG Accurately Detects Cardiomyopathy

    NASA Technical Reports Server (NTRS)

    Schlegel, Todd T.; Arenare, Brian; Poulin, Gregory; Moser, Daniel R.; Delgado, Reynolds

    2005-01-01

    High frequency (HF, 150-250 Hz) analysis over the entire QRS interval of the ECG is more sensitive than conventional ECG for detecting myocardial ischemia. However, the accuracy of HF QRS ECG for detecting cardiomyopathy is unknown. We obtained simultaneous resting conventional and HF QRS 12-lead ECGs in 66 patients with cardiomyopathy (EF = 23.2 plus or minus 6.l%, mean plus or minus SD) and in 66 age- and gender-matched healthy controls using PC-based ECG software recently developed at NASA. The single most accurate ECG parameter for detecting cardiomyopathy was an HF QRS morphological score that takes into consideration the total number and severity of reduced amplitude zones (RAZs) present plus the clustering of RAZs together in contiguous leads. This RAZ score had an area under the receiver operator curve (ROC) of 0.91, and was 88% sensitive, 82% specific and 85% accurate for identifying cardiomyopathy at optimum score cut-off of 140 points. Although conventional ECG parameters such as the QRS and QTc intervals were also significantly longer in patients than controls (P less than 0.001, BBBs excluded), these conventional parameters were less accurate (area under the ROC = 0.77 and 0.77, respectively) than HF QRS morphological parameters for identifying underlying cardiomyopathy. The total amplitude of the HF QRS complexes, as measured by summed root mean square voltages (RMSVs), also differed between patients and controls (33.8 plus or minus 11.5 vs. 41.5 plus or minus 13.6 mV, respectively, P less than 0.003), but this parameter was even less accurate in distinguishing the two groups (area under ROC = 0.67) than the HF QRS morphologic and conventional ECG parameters. Diagnostic accuracy was optimal (86%) when the RAZ score from the HF QRS ECG and the QTc interval from the conventional ECG were used simultaneously with cut-offs of greater than or equal to 40 points and greater than or equal to 445 ms, respectively. In conclusion 12-lead HF QRS ECG employing

  1. gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations.

    PubMed

    Serçinoglu, Onur; Ozbek, Pemra

    2018-05-25

    Atomistic molecular dynamics (MD) simulations generate a wealth of information related to the dynamics of proteins. If properly analyzed, this information can lead to new insights regarding protein function and assist wet-lab experiments. Aiming to identify interactions between individual amino acid residues and the role played by each in the context of MD simulations, we present a stand-alone software called gRINN (get Residue Interaction eNergies and Networks). gRINN features graphical user interfaces (GUIs) and a command-line interface for generating and analyzing pairwise residue interaction energies and energy correlations from protein MD simulation trajectories. gRINN utilizes the features of NAMD or GROMACS MD simulation packages and automatizes the steps necessary to extract residue-residue interaction energies from user-supplied simulation trajectories, greatly simplifying the analysis for the end-user. A GUI, including an embedded molecular viewer, is provided for visualization of interaction energy time-series, distributions, an interaction energy matrix, interaction energy correlations and a residue correlation matrix. gRINN additionally offers construction and analysis of Protein Energy Networks, providing residue-based metrics such as degrees, betweenness-centralities, closeness centralities as well as shortest path analysis. gRINN is free and open to all users without login requirement at http://grinn.readthedocs.io.

  2. Radiometrically accurate scene-based nonuniformity correction for array sensors.

    PubMed

    Ratliff, Bradley M; Hayat, Majeed M; Tyo, J Scott

    2003-10-01

    A novel radiometrically accurate scene-based nonuniformity correction (NUC) algorithm is described. The technique combines absolute calibration with a recently reported algebraic scene-based NUC algorithm. The technique is based on the following principle: First, detectors that are along the perimeter of the focal-plane array are absolutely calibrated; then the calibration is transported to the remaining uncalibrated interior detectors through the application of the algebraic scene-based algorithm, which utilizes pairs of image frames exhibiting arbitrary global motion. The key advantage of this technique is that it can obtain radiometric accuracy during NUC without disrupting camera operation. Accurate estimates of the bias nonuniformity can be achieved with relatively few frames, which can be fewer than ten frame pairs. Advantages of this technique are discussed, and a thorough performance analysis is presented with use of simulated and real infrared imagery.

  3. Light Field Imaging Based Accurate Image Specular Highlight Removal

    PubMed Central

    Wang, Haoqian; Xu, Chenxue; Wang, Xingzheng; Zhang, Yongbing; Peng, Bo

    2016-01-01

    Specular reflection removal is indispensable to many computer vision tasks. However, most existing methods fail or degrade in complex real scenarios for their individual drawbacks. Benefiting from the light field imaging technology, this paper proposes a novel and accurate approach to remove specularity and improve image quality. We first capture images with specularity by the light field camera (Lytro ILLUM). After accurately estimating the image depth, a simple and concise threshold strategy is adopted to cluster the specular pixels into “unsaturated” and “saturated” category. Finally, a color variance analysis of multiple views and a local color refinement are individually conducted on the two categories to recover diffuse color information. Experimental evaluation by comparison with existed methods based on our light field dataset together with Stanford light field archive verifies the effectiveness of our proposed algorithm. PMID:27253083

  4. Representing energy efficiency diagnosis strategies in cognitive work analysis.

    PubMed

    Hilliard, Antony; Jamieson, Greg A

    2017-03-01

    This article describes challenges encountered in applying Jens Rasmussen's Cognitive Work Analysis (CWA) framework to the practice of energy efficiency Monitoring & Targeting (M&T). Eight theoretic issues encountered in the analysis are described with respect to Rasmussen's work and the modeling solutions we adopted. We grappled with how to usefully apply Work Domain Analysis (WDA) to analyze categories of domains with secondary purposes and no ideal grain of decomposition. This difficulty encouraged us to pursue Control Task (ConTA) and Strategies (StrA) analysis, which are under-explored as bases for interface design. In ConTA we found M&T was best represented by two interlinked work functions; one controlling energy, the other maintaining knowledge representations. From StrA, we identified a popular representation-dependent strategy and inferred information required to diagnose faults in system performance and knowledge representation. This article presents and discusses excerpts from our analysis, and outlines their application to diagnosis support tools. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. The accurate assessment of small-angle X-ray scattering data

    DOE PAGES

    Grant, Thomas D.; Luft, Joseph R.; Carter, Lester G.; ...

    2015-01-23

    Small-angle X-ray scattering (SAXS) has grown in popularity in recent times with the advent of bright synchrotron X-ray sources, powerful computational resources and algorithms enabling the calculation of increasingly complex models. However, the lack of standardized data-quality metrics presents difficulties for the growing user community in accurately assessing the quality of experimental SAXS data. Here, a series of metrics to quantitatively describe SAXS data in an objective manner using statistical evaluations are defined. These metrics are applied to identify the effects of radiation damage, concentration dependence and interparticle interactions on SAXS data from a set of 27 previously described targetsmore » for which high-resolution structures have been determined via X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy. Studies show that these metrics are sufficient to characterize SAXS data quality on a small sample set with statistical rigor and sensitivity similar to or better than manual analysis. The development of data-quality analysis strategies such as these initial efforts is needed to enable the accurate and unbiased assessment of SAXS data quality.« less

  6. Accurate ECG diagnosis of atrial tachyarrhythmias using quantitative analysis: a prospective diagnostic and cost-effectiveness study.

    PubMed

    Krummen, David E; Patel, Mitul; Nguyen, Hong; Ho, Gordon; Kazi, Dhruv S; Clopton, Paul; Holland, Marian C; Greenberg, Scott L; Feld, Gregory K; Faddis, Mitchell N; Narayan, Sanjiv M

    2010-11-01

    Quantitative ECG Analysis. Optimal atrial tachyarrhythmia management is facilitated by accurate electrocardiogram interpretation, yet typical atrial flutter (AFl) may present without sawtooth F-waves or RR regularity, and atrial fibrillation (AF) may be difficult to separate from atypical AFl or rapid focal atrial tachycardia (AT). We analyzed whether improved diagnostic accuracy using a validated analysis tool significantly impacts costs and patient care. We performed a prospective, blinded, multicenter study using a novel quantitative computerized algorithm to identify atrial tachyarrhythmia mechanism from the surface ECG in patients referred for electrophysiology study (EPS). In 122 consecutive patients (age 60 ± 12 years) referred for EPS, 91 sustained atrial tachyarrhythmias were studied. ECGs were also interpreted by 9 physicians from 3 specialties for comparison and to allow healthcare system modeling. Diagnostic accuracy was compared to the diagnosis at EPS. A Markov model was used to estimate the impact of improved arrhythmia diagnosis. We found 13% of typical AFl ECGs had neither sawtooth flutter waves nor RR regularity, and were misdiagnosed by the majority of clinicians (0/6 correctly diagnosed by consensus visual interpretation) but correctly by quantitative analysis in 83% (5/6, P = 0.03). AF diagnosis was also improved through use of the algorithm (92%) versus visual interpretation (primary care: 76%, P < 0.01). Economically, we found that these improvements in diagnostic accuracy resulted in an average cost-savings of $1,303 and 0.007 quality-adjusted-life-years per patient. Typical AFl and AF are frequently misdiagnosed using visual criteria. Quantitative analysis improves diagnostic accuracy and results in improved healthcare costs and patient outcomes. © 2010 Wiley Periodicals, Inc.

  7. Heat-Energy Analysis for Solar Receivers

    NASA Technical Reports Server (NTRS)

    Lansing, F. L.

    1982-01-01

    Heat-energy analysis program (HEAP) solves general heat-transfer problems, with some specific features that are "custom made" for analyzing solar receivers. Can be utilized not only to predict receiver performance under varying solar flux, ambient temperature and local heat-transfer rates but also to detect locations of hotspots and metallurgical difficulties and to predict performance sensitivity of neighboring component parameters.

  8. Water-food-energy nexus index: analysis of water-energy-food nexus of crop's production system applying the indicators approach

    NASA Astrophysics Data System (ADS)

    El-Gafy, Inas

    2017-10-01

    Analysis the water-food-energy nexus is the first step to assess the decision maker in developing and evaluating national strategies that take into account the nexus. The main objective of the current research is providing a method for the decision makers to analysis the water-food-energy nexus of the crop production system at the national level and carrying out a quantitative assessment of it. Through the proposed method, indicators considering the water and energy consumption, mass productivity, and economic productivity were suggested. Based on these indicators a water-food-energy nexus index (WFENI) was performed. The study showed that the calculated WFENI of the Egyptian summer crops have scores that range from 0.21 to 0.79. Comparing to onion (the highest scoring WFENI,i.e., the best score), rice has the lowest WFENI among the summer food crops. Analysis of the water-food-energy nexus of forty-two Egyptian crops in year 2010 was caried out (energy consumed for irrigation represent 7.4% of the total energy footprint). WFENI can be applied to developed strategies for the optimal cropping pattern that minimizing the water and energy consumption and maximizing their productivity. It can be applied as a holistic tool to evaluate the progress in the water and agricultural national strategies. Moreover, WFENI could be applied yearly to evaluate the performance of the water-food-energy nexus managmant.

  9. Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.

    PubMed

    Balabin, Roman M; Lomakina, Ekaterina I

    2009-08-21

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6+/-0.2 kcal mol(-1). In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  10. Wind energy potential analysis in Al-Fattaih-Darnah

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

    Tjahjana, Dominicus Danardono Dwi Prija, E-mail: danar1405@gmail.com; Salem, Abdelkarim Ali, E-mail: keemsalem@gmail.com; Himawanto, Dwi Aries, E-mail: dwiarieshimawanto@gmail.com

    2016-03-29

    In this paper the wind energy potential in Al-Fattaih-Darnah, Libya, had been studied. Wind energy is very attractive because it can provide a clean and renewable energy. Due mostly to the uncertainty caused by the chaotic characteristics of wind near the earth’s surface, wind energy characteristic need to be investigated carefully in order to get consistent power generation. This investigation was based on one year wind data measured in 2003. As a result of the analysis, wind speed profile and wind energy potential have been developed. The wind energy potential of the location is looked very promising to generate electricity.more » The annual wind speed of the site is 8.21 m/s and the wind speed carrying maximum energy is 7.97 m/s. The annual power density of the site is classified into class 3. The Polaris P50-500 wind turbine can produce 768.39 M Wh/year and has capacity factor of 17.54%.« less

  11. Rapid and Accurate Evaluation of the Quality of Commercial Organic Fertilizers Using Near Infrared Spectroscopy

    PubMed Central

    Wang, Chang; Huang, Chichao; Qian, Jian; Xiao, Jian; Li, Huan; Wen, Yongli; He, Xinhua; Ran, Wei; Shen, Qirong; Yu, Guanghui

    2014-01-01

    The composting industry has been growing rapidly in China because of a boom in the animal industry. Therefore, a rapid and accurate assessment of the quality of commercial organic fertilizers is of the utmost importance. In this study, a novel technique that combines near infrared (NIR) spectroscopy with partial least squares (PLS) analysis is developed for rapidly and accurately assessing commercial organic fertilizers quality. A total of 104 commercial organic fertilizers were collected from full-scale compost factories in Jiangsu Province, east China. In general, the NIR-PLS technique showed accurate predictions of the total organic matter, water soluble organic nitrogen, pH, and germination index; less accurate results of the moisture, total nitrogen, and electrical conductivity; and the least accurate results for water soluble organic carbon. Our results suggested the combined NIR-PLS technique could be applied as a valuable tool to rapidly and accurately assess the quality of commercial organic fertilizers. PMID:24586313

  12. Rapid and accurate evaluation of the quality of commercial organic fertilizers using near infrared spectroscopy.

    PubMed

    Wang, Chang; Huang, Chichao; Qian, Jian; Xiao, Jian; Li, Huan; Wen, Yongli; He, Xinhua; Ran, Wei; Shen, Qirong; Yu, Guanghui

    2014-01-01

    The composting industry has been growing rapidly in China because of a boom in the animal industry. Therefore, a rapid and accurate assessment of the quality of commercial organic fertilizers is of the utmost importance. In this study, a novel technique that combines near infrared (NIR) spectroscopy with partial least squares (PLS) analysis is developed for rapidly and accurately assessing commercial organic fertilizers quality. A total of 104 commercial organic fertilizers were collected from full-scale compost factories in Jiangsu Province, east China. In general, the NIR-PLS technique showed accurate predictions of the total organic matter, water soluble organic nitrogen, pH, and germination index; less accurate results of the moisture, total nitrogen, and electrical conductivity; and the least accurate results for water soluble organic carbon. Our results suggested the combined NIR-PLS technique could be applied as a valuable tool to rapidly and accurately assess the quality of commercial organic fertilizers.

  13. Accurate Quantitative Sensing of Intracellular pH based on Self-ratiometric Upconversion Luminescent Nanoprobe.

    PubMed

    Li, Cuixia; Zuo, Jing; Zhang, Li; Chang, Yulei; Zhang, Youlin; Tu, Langping; Liu, Xiaomin; Xue, Bin; Li, Qiqing; Zhao, Huiying; Zhang, Hong; Kong, Xianggui

    2016-12-09

    Accurate quantitation of intracellular pH (pH i ) is of great importance in revealing the cellular activities and early warning of diseases. A series of fluorescence-based nano-bioprobes composed of different nanoparticles or/and dye pairs have already been developed for pH i sensing. Till now, biological auto-fluorescence background upon UV-Vis excitation and severe photo-bleaching of dyes are the two main factors impeding the accurate quantitative detection of pH i . Herein, we have developed a self-ratiometric luminescence nanoprobe based on förster resonant energy transfer (FRET) for probing pH i , in which pH-sensitive fluorescein isothiocyanate (FITC) and upconversion nanoparticles (UCNPs) were served as energy acceptor and donor, respectively. Under 980 nm excitation, upconversion emission bands at 475 nm and 645 nm of NaYF 4 :Yb 3+ , Tm 3+ UCNPs were used as pH i response and self-ratiometric reference signal, respectively. This direct quantitative sensing approach has circumvented the traditional software-based subsequent processing of images which may lead to relatively large uncertainty of the results. Due to efficient FRET and fluorescence background free, a highly-sensitive and accurate sensing has been achieved, featured by 3.56 per unit change in pH i value 3.0-7.0 with deviation less than 0.43. This approach shall facilitate the researches in pH i related areas and development of the intracellular drug delivery systems.

  14. Accurate Quantitative Sensing of Intracellular pH based on Self-ratiometric Upconversion Luminescent Nanoprobe

    NASA Astrophysics Data System (ADS)

    Li, Cuixia; Zuo, Jing; Zhang, Li; Chang, Yulei; Zhang, Youlin; Tu, Langping; Liu, Xiaomin; Xue, Bin; Li, Qiqing; Zhao, Huiying; Zhang, Hong; Kong, Xianggui

    2016-12-01

    Accurate quantitation of intracellular pH (pHi) is of great importance in revealing the cellular activities and early warning of diseases. A series of fluorescence-based nano-bioprobes composed of different nanoparticles or/and dye pairs have already been developed for pHi sensing. Till now, biological auto-fluorescence background upon UV-Vis excitation and severe photo-bleaching of dyes are the two main factors impeding the accurate quantitative detection of pHi. Herein, we have developed a self-ratiometric luminescence nanoprobe based on förster resonant energy transfer (FRET) for probing pHi, in which pH-sensitive fluorescein isothiocyanate (FITC) and upconversion nanoparticles (UCNPs) were served as energy acceptor and donor, respectively. Under 980 nm excitation, upconversion emission bands at 475 nm and 645 nm of NaYF4:Yb3+, Tm3+ UCNPs were used as pHi response and self-ratiometric reference signal, respectively. This direct quantitative sensing approach has circumvented the traditional software-based subsequent processing of images which may lead to relatively large uncertainty of the results. Due to efficient FRET and fluorescence background free, a highly-sensitive and accurate sensing has been achieved, featured by 3.56 per unit change in pHi value 3.0-7.0 with deviation less than 0.43. This approach shall facilitate the researches in pHi related areas and development of the intracellular drug delivery systems.

  15. Energy Metrics for State Government Buildings

    NASA Astrophysics Data System (ADS)

    Michael, Trevor

    Measuring true progress towards energy conservation goals requires the accurate reporting and accounting of energy consumption. An accurate energy metrics framework is also a critical element for verifiable Greenhouse Gas Inventories. Energy conservation in government can reduce expenditures on energy costs leaving more funds available for public services. In addition to monetary savings, conserving energy can help to promote energy security, air quality, and a reduction of carbon footprint. With energy consumption/GHG inventories recently produced at the Federal level, state and local governments are beginning to also produce their own energy metrics systems. In recent years, many states have passed laws and executive orders which require their agencies to reduce energy consumption. In June 2008, SC state government established a law to achieve a 20% energy usage reduction in state buildings by 2020. This study examines case studies from other states who have established similar goals to uncover the methods used to establish an energy metrics system. Direct energy consumption in state government primarily comes from buildings and mobile sources. This study will focus exclusively on measuring energy consumption in state buildings. The case studies reveal that many states including SC are having issues gathering the data needed to accurately measure energy consumption across all state buildings. Common problems found include a lack of enforcement and incentives that encourage state agencies to participate in any reporting system. The case studies are aimed at finding the leverage used to gather the needed data. The various approaches at coercing participation will hopefully reveal methods that SC can use to establish the accurate metrics system needed to measure progress towards its 20% by 2020 energy reduction goal. Among the strongest incentives found in the case studies is the potential for monetary savings through energy efficiency. Framing energy conservation

  16. Energy dissipation in the blade tip region of an axial fan

    NASA Astrophysics Data System (ADS)

    Bizjan, B.; Milavec, M.; Širok, B.; Trenc, F.; Hočevar, M.

    2016-11-01

    A study of velocity and pressure fluctuations in the tip clearance flow of an axial fan is presented in this paper. Two different rotor blade tip designs were investigated: the standard one with straight blade tips and the modified one with swept-back tip winglets. Comparison of integral sound parameters indicates a significant noise level reduction for the modified blade tip design. To study the underlying mechanisms of the energy conversion and noise generation, a novel experimental method based on simultaneous measurements of local flow velocity and pressure has also been developed and is presented here. The method is based on the phase space analysis by the use of attractors, which enable more accurate identification and determination of the local flow structures and turbulent flow properties. Specific gap flow energy derived from the pressure and velocity time series was introduced as an additional attractor parameter to assess the flow energy distribution and dissipation within the phase space, and thus determines characteristic sources of the fan acoustic emission. The attractors reveal a more efficient conversion of the pressure to kinetic flow energy in the case of the modified (tip winglet) fan blade design, and also a reduction in emitted noise levels. The findings of the attractor analysis are in a good agreement with integral fan characteristics (efficiency and noise level), while offering a much more accurate and detailed representation of gap flow phenomena.

  17. An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

    PubMed

    Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

    2015-09-28

    We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

  18. Accurate differentiation of Mycobacterium chimaera from Mycobacterium intracellulare by MALDI-TOF MS analysis.

    PubMed

    Pranada, Arthur B; Witt, Ellen; Bienia, Michael; Kostrzewa, Markus; Timke, Markus

    2017-05-01

    The increasing number of infections caused by nontuberculous mycobacteria (NTM) has prompted the need for rapid and precise identification methods of these pathogens. Several studies report the applicability of MALDI-TOF mass spectrometry (MS) for identification of NTM. However, some closely related species have very similar spectral mass fingerprints, and until recently, Mycobacterium chimaera and M. intracellulare could not be separated from each other by MALDI-TOF MS. The conventional identification methods used in routine diagnostics have similar limitations. Recently, the differentiation of these two species within the Mycobacterium avium complex has become increasingly important due to reports of M. chimaera infections related to open heart surgery in Europe and in the USA. In this report, a method for the distinct differentiation of M. chimaera and M. intracellulare using a more detailed analysis of MALDI-TOF mass spectra is presented. Species-specific peaks could be identified and it was possible to assign all isolates (100 %) from reference strain collections as well as clinical isolates to the correct species. We have developed a model for the accurate identification of M. chimaera and M. intracellulare by MALDI-TOF MS. This approach has the potential for routine use in microbiology laboratories, as the model itself can be easily implemented into the software of the currently available systems by MALDI-TOF MS manufacturers.

  19. Lattice Truss Structural Response Using Energy Methods

    NASA Technical Reports Server (NTRS)

    Kenner, Winfred Scottson

    1996-01-01

    A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.

  20. Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

    NASA Astrophysics Data System (ADS)

    Aoki, Tsubasa; Ohno, Kaoru

    2018-05-01

    It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

  1. Accurate quasiparticle calculation of x-ray photoelectron spectra of solids.

    PubMed

    Aoki, Tsubasa; Ohno, Kaoru

    2018-05-31

    It has been highly desired to provide an accurate and reliable method to calculate core electron binding energies (CEBEs) of crystals and to understand the final state screening effect on a core hole in high resolution x-ray photoelectron spectroscopy (XPS), because the ΔSCF method cannot be simply used for bulk systems. We propose to use the quasiparticle calculation based on many-body perturbation theory for this problem. In this study, CEBEs of band-gapped crystals, silicon, diamond, β-SiC, BN, and AlP, are investigated by means of the GW approximation (GWA) using the full ω integration and compared with the preexisting XPS data. The screening effect on a deep core hole is also investigated in detail by evaluating the relaxation energy (RE) from the core and valence contributions separately. Calculated results show that not only the valence electrons but also the core electrons have an important contribution to the RE, and the GWA have a tendency to underestimate CEBEs due to the excess RE. This underestimation can be improved by introducing the self-screening correction to the GWA. The resulting C1s, B1s, N1s, Si2p, and Al2p CEBEs are in excellent agreement with the experiments within 1 eV absolute error range. The present self-screening corrected GW approach has the capability to achieve the highly accurate prediction of CEBEs without any empirical parameter for band-gapped crystals, and provide a more reliable theoretical approach than the conventional ΔSCF-DFT method.

  2. Local energy governance in vermont: an analysis of energy system transition strategies and actor capacity

    NASA Astrophysics Data System (ADS)

    Rowse, Tarah

    While global, national, and regional efforts to address climate and energy challenges remain essential, local governments and community groups are playing an increasingly stronger and vital role. As an active state in energy system policy, planning and innovation, Vermont offers a testing ground for research into energy governance at the local level. A baseline understanding of the energy planning and energy organizing activities initiated at the local level can support efforts to foster a transition to a sustainable energy system in Vermont. Following an inductive, applied and participatory approach, and grounded in the fields of sustainability transitions, energy planning, and community energy, this research project identifies conditions for change, including opportunities and challenges, within Vermont energy system decision-making and governance at the local level. The following questions are posed: What are the main opportunities and challenges for sustainable energy development at the town level? How are towns approaching energy planning? What are the triggers that will facilitate a faster transition to alternative energy systems, energy efficiency initiatives, and localized approaches? In an effort to answer these questions two studies were conducted: 1) an analysis of municipal energy plans, and 2) a survey of local energy actors. Study 1 examined Vermont energy planning at the state and local level through a review and comparison of 40 municipal plan energy chapters with the state 2011 Comprehensive Energy Plan. On average, municipal plans mentioned just over half of the 24 high-level strategies identified in the Comprehensive Energy Plan. Areas of strong and weak agreement were examined. Increased state and regional interaction with municipal energy planners would support more holistic and coordinated energy planning. The study concludes that while municipalities are keenly aware of the importance of education and partnerships, stronger policy mechanisms

  3. Empirical prediction intervals improve energy forecasting

    PubMed Central

    Kaack, Lynn H.; Apt, Jay; Morgan, M. Granger; McSharry, Patrick

    2017-01-01

    Hundreds of organizations and analysts use energy projections, such as those contained in the US Energy Information Administration (EIA)’s Annual Energy Outlook (AEO), for investment and policy decisions. Retrospective analyses of past AEO projections have shown that observed values can differ from the projection by several hundred percent, and thus a thorough treatment of uncertainty is essential. We evaluate the out-of-sample forecasting performance of several empirical density forecasting methods, using the continuous ranked probability score (CRPS). The analysis confirms that a Gaussian density, estimated on past forecasting errors, gives comparatively accurate uncertainty estimates over a variety of energy quantities in the AEO, in particular outperforming scenario projections provided in the AEO. We report probabilistic uncertainties for 18 core quantities of the AEO 2016 projections. Our work frames how to produce, evaluate, and rank probabilistic forecasts in this setting. We propose a log transformation of forecast errors for price projections and a modified nonparametric empirical density forecasting method. Our findings give guidance on how to evaluate and communicate uncertainty in future energy outlooks. PMID:28760997

  4. Accurate deuterium spectroscopy for fundamental studies

    NASA Astrophysics Data System (ADS)

    Wcisło, P.; Thibault, F.; Zaborowski, M.; Wójtewicz, S.; Cygan, A.; Kowzan, G.; Masłowski, P.; Komasa, J.; Puchalski, M.; Pachucki, K.; Ciuryło, R.; Lisak, D.

    2018-07-01

    We present an accurate measurement of the weak quadrupole S(2) 2-0 line in self-perturbed D2 and theoretical ab initio calculations of both collisional line-shape effects and energy of this rovibrational transition. The spectra were collected at the 247-984 Torr pressure range with a frequency-stabilized cavity ring-down spectrometer linked to an optical frequency comb (OFC) referenced to a primary time standard. Our line-shape modeling employed quantum calculations of molecular scattering (the pressure broadening and shift and their speed dependencies were calculated, while the complex frequency of optical velocity-changing collisions was fitted to experimental spectra). The velocity-changing collisions are handled with the hard-sphere collisional kernel. The experimental and theoretical pressure broadening and shift are consistent within 5% and 27%, respectively (the discrepancy for shift is 8% when referred not to the speed averaged value, which is close to zero, but to the range of variability of the speed-dependent shift). We use our high pressure measurement to determine the energy, ν0, of the S(2) 2-0 transition. The ab initio line-shape calculations allowed us to mitigate the expected collisional systematics reaching the 410 kHz accuracy of ν0. We report theoretical determination of ν0 taking into account relativistic and QED corrections up to α5. Our estimation of the accuracy of the theoretical ν0 is 1.3 MHz. We observe 3.4σ discrepancy between experimental and theoretical ν0.

  5. Dynamical systems analysis of phantom dark energy models

    NASA Astrophysics Data System (ADS)

    Roy, Nandan; Bhadra, Nivedita

    2018-06-01

    In this work, we study the dynamical systems analysis of phantom dark energy models considering five different potentials. From the analysis of these five potentials we have found a general parametrization of the scalar field potentials which is obeyed by many other potentials. Our investigation shows that there is only one fixed point which could be the beginning of the universe. However, future destiny has many possible options. A detailed numerical analysis of the system has been presented. The observed late time behaviour in this analysis shows very good agreement with the recent observations.

  6. Energy Analysis Publications | Energy Analysis | NREL

    Science.gov Websites

    Systems Impact Analysis We perform impact analysis to evaluate and understand the impact of markets publications. Featured Publications Complex Systems Analysis Complex systems analysis integrates all aspects of , policies, and financing on technology uptake and the impact of new technologies on markets and policy

  7. The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking.

    PubMed

    Cerný, Jirí; Hobza, Pavel

    2005-04-21

    The performance of the recently introduced X3LYP density functional which was claimed to significantly improve the accuracy for H-bonded and van der Waals complexes was tested for extended H-bonded and stacked complexes (nucleic acid base pairs and amino acid pairs). In the case of planar H-bonded complexes (guanine...cytosine, adenine...thymine) the DFT results nicely agree with accurate correlated ab initio results. For the stacked pairs (uracil dimer, cytosine dimer, adenine...thymine and guanine...cytosine) the DFT fails completely and it was even not able to localize any minimum at the stacked subspace of the potential energy surface. The geometry optimization of all these stacked clusters leads systematically to the planar H-bonded pairs. The amino acid pairs were investigated in the crystal geometry. DFT again strongly underestimates the accurate correlated ab initio stabilization energies and usually it was not able to describe the stabilization of a pair. The X3LYP functional thus behaves similarly to other current functionals. Stacking of nucleic acid bases as well as interaction of amino acids was described satisfactorily by using the tight-binding DFT method, which explicitly covers the London dispersion energy.

  8. Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams

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

    Zeng, Zhenhua; Chan, Maria K. Y.; Zhao, Zhi-Jian

    2015-08-13

    Electrochemical potential/pH (Pourbaix) diagrams underpin many aqueous electrochemical processes and are central to the identification of stable phases of metals for processes ranging from electrocatalysis to corrosion. Even though standard DFT calculations are potentially powerful tools for the prediction of such diagrams, inherent errors in the description of transition metal (hydroxy)oxides, together with neglect of van der Waals interactions, have limited the reliability of such predictions for even the simplest pure metal bulk compounds, and corresponding predictions for more complex alloy or surface structures are even more challenging. In the present work, through synergistic use of a Hubbard U correction,more » a state-of-the-art dispersion correction, and a water-based bulk reference state for the calculations, these errors are systematically corrected. The approach describes the weak binding that occurs between hydroxyl-containing functional groups in certain compounds in Pourbaix diagrams, corrects for self-interaction errors in transition metal compounds, and reduces residual errors on oxygen atoms by preserving a consistent oxidation state between the reference state, water, and the relevant bulk phases. The strong performance is illustrated on a series of bulk transition metal (Mn, Fe, Co and Ni) hydroxides, oxyhydroxides, binary, and ternary oxides, where the corresponding thermodynamics of redox and (de)hydration are described with standard errors of 0.04 eV per (reaction) formula unit. The approach further preserves accurate descriptions of the overall thermodynamics of electrochemically-relevant bulk reactions, such as water formation, which is an essential condition for facilitating accurate analysis of reaction energies for electrochemical processes on surfaces. The overall generality and transferability of the scheme suggests that it may find useful application in the construction of a broad array of electrochemical phase diagrams, including

  9. Active Contours Driven by Multi-Feature Gaussian Distribution Fitting Energy with Application to Vessel Segmentation.

    PubMed

    Wang, Lei; Zhang, Huimao; He, Kan; Chang, Yan; Yang, Xiaodong

    2015-01-01

    Active contour models are of great importance for image segmentation and can extract smooth and closed boundary contours of the desired objects with promising results. However, they cannot work well in the presence of intensity inhomogeneity. Hence, a novel region-based active contour model is proposed by taking image intensities and 'vesselness values' from local phase-based vesselness enhancement into account simultaneously to define a novel multi-feature Gaussian distribution fitting energy in this paper. This energy is then incorporated into a level set formulation with a regularization term for accurate segmentations. Experimental results based on publicly available STructured Analysis of the Retina (STARE) demonstrate our model is more accurate than some existing typical methods and can successfully segment most small vessels with varying width.

  10. Analysis of alternative strategies for energy conservation in new buildings

    NASA Astrophysics Data System (ADS)

    Fang, J. M.; Tawil, J.

    1980-12-01

    The policy instruments considered include: greater reliance on market forces; research and development; information, education and demonstration programs; tax incentives and sanctions; mortgage and finance programs; and regulations and standards. The analysis starts with an explanation of the barriers to energy conservation in the residential and commercial sectors. Individual policy instruments are described and evaluated with respect to energy conservation, economic efficiency, equity, political impacts, and implementation and other transitional impacts. Five possible strategies are identified: (1) increased reliance on the market place; (2) energy consumption tax and supply subsidies; (3) Building Energy Performance Standards (BEPS) with no sanctions and no incentives; (4) BEPS with sanctions and incentives (price control); and (5) BEPS with sanctions and incentives (no price controls). A comparative analysis is performed. Elements are proposed for inclusion in a comprehensive strategy for conservation in new buildings.

  11. Joining X-Ray to Lensing: An Accurate Combined Analysis of MACS J0416.1-2403

    NASA Astrophysics Data System (ADS)

    Bonamigo, M.; Grillo, C.; Ettori, S.; Caminha, G. B.; Rosati, P.; Mercurio, A.; Annunziatella, M.; Balestra, I.; Lombardi, M.

    2017-06-01

    We present a novel approach for a combined analysis of X-ray and gravitational lensing data and apply this technique to the merging galaxy cluster MACS J0416.1-2403. The method exploits the information on the intracluster gas distribution that comes from a fit of the X-ray surface brightness and then includes the hot gas as a fixed mass component in the strong-lensing analysis. With our new technique, we can separate the collisional from the collision-less diffuse mass components, thus obtaining a more accurate reconstruction of the dark matter distribution in the core of a cluster. We introduce an analytical description of the X-ray emission coming from a set of dual pseudo-isothermal elliptical mass distributions, which can be directly used in most lensing softwares. By combining Chandra observations with Hubble Frontier Fields imaging and Multi Unit Spectroscopic Explorer spectroscopy in MACS J0416.1-2403, we measure a projected gas-to-total mass fraction of approximately 10% at 350 kpc from the cluster center. Compared to the results of a more traditional cluster mass model (diffuse halos plus member galaxies), we find a significant difference in the cumulative projected mass profile of the dark matter component and that the dark matter over total mass fraction is almost constant, out to more than 350 kpc. In the coming era of large surveys, these results show the need of multiprobe analyses for detailed dark matter studies in galaxy clusters.

  12. Global sensitivity analysis in wind energy assessment

    NASA Astrophysics Data System (ADS)

    Tsvetkova, O.; Ouarda, T. B.

    2012-12-01

    Wind energy is one of the most promising renewable energy sources. Nevertheless, it is not yet a common source of energy, although there is enough wind potential to supply world's energy demand. One of the most prominent obstacles on the way of employing wind energy is the uncertainty associated with wind energy assessment. Global sensitivity analysis (SA) studies how the variation of input parameters in an abstract model effects the variation of the variable of interest or the output variable. It also provides ways to calculate explicit measures of importance of input variables (first order and total effect sensitivity indices) in regard to influence on the variation of the output variable. Two methods of determining the above mentioned indices were applied and compared: the brute force method and the best practice estimation procedure In this study a methodology for conducting global SA of wind energy assessment at a planning stage is proposed. Three sampling strategies which are a part of SA procedure were compared: sampling based on Sobol' sequences (SBSS), Latin hypercube sampling (LHS) and pseudo-random sampling (PRS). A case study of Masdar City, a showcase of sustainable living in the UAE, is used to exemplify application of the proposed methodology. Sources of uncertainty in wind energy assessment are very diverse. In the case study the following were identified as uncertain input parameters: the Weibull shape parameter, the Weibull scale parameter, availability of a wind turbine, lifetime of a turbine, air density, electrical losses, blade losses, ineffective time losses. Ineffective time losses are defined as losses during the time when the actual wind speed is lower than the cut-in speed or higher than the cut-out speed. The output variable in the case study is the lifetime energy production. Most influential factors for lifetime energy production are identified with the ranking of the total effect sensitivity indices. The results of the present

  13. Comprehensive two-dimensional liquid chromatography tandem diode array detector (DAD) and accurate mass QTOF-MS for the analysis of flavonoids and iridoid glycosides in Hedyotis diffusa.

    PubMed

    Li, Duxin; Schmitz, Oliver J

    2015-01-01

    The analysis of chemical constituents in Chinese herbal medicines (CHMs) is a challenge because of numerous compounds with various polarities and functional groups. Liquid chromatography coupled with quadrupole time-of-flight (QTOF) mass spectrometry (LC/MS) is of particular interest in the analysis of herbal components. One of the main attributes of QTOF that makes it an attractive analytical technique is its accurate mass measurement for both precursor and product ions. For the separation of CHMs, comprehensive two-dimensional chromatography (LCxLC) provides much higher resolving power than traditional one-dimensional separation. Therefore, a LCxLC-QTOF-MS system was developed and applied to the analysis of flavonoids and iridoid glycosides in aqueous extracts of Hedyotis diffusa (Rubiaceae). Shift gradient was applied in the two-dimensional separation in the LCxLC system to increase the orthogonality and effective peak distribution area of the analysis. Tentative identification of compounds was done by accurate mass interpretation and validation by UV spectrum. A clear classification of flavonol glycosides (FGs), acylated FGs, and iridoid glycosides (IGs) was shown in different regions of the LCxLC contour plot. In total, five FGs, four acylated FGs, and three IGs were tentatively identified. In addition, several novel flavonoids were found, which demonstrates that LCxLC-QTOF-MS detection also has great potential in herbal medicine analysis.

  14. Revisit to three-dimensional percolation theory: Accurate analysis for highly stretchable conductive composite materials

    PubMed Central

    Kim, Sangwoo; Choi, Seongdae; Oh, Eunho; Byun, Junghwan; Kim, Hyunjong; Lee, Byeongmoon; Lee, Seunghwan; Hong, Yongtaek

    2016-01-01

    A percolation theory based on variation of conductive filler fraction has been widely used to explain the behavior of conductive composite materials under both small and large deformation conditions. However, it typically fails in properly analyzing the materials under the large deformation since the assumption may not be valid in such a case. Therefore, we proposed a new three-dimensional percolation theory by considering three key factors: nonlinear elasticity, precisely measured strain-dependent Poisson’s ratio, and strain-dependent percolation threshold. Digital image correlation (DIC) method was used to determine actual Poisson’s ratios at various strain levels, which were used to accurately estimate variation of conductive filler volume fraction under deformation. We also adopted strain-dependent percolation threshold caused by the filler re-location with deformation. When three key factors were considered, electrical performance change was accurately analyzed for composite materials with both isotropic and anisotropic mechanical properties. PMID:27694856

  15. Accurate Wavelength Measurement of High-Energy Gamma Rays from the 35Cl(n,{gamma}) Reactions

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

    Belgya, T.; Molnar, G.L.; Mutti, P.

    2005-05-24

    The energies of eight gamma rays in the 36Cl level scheme have been measured with high precision using the 35Cl(n,{gamma}) reaction and the GAMS4 spectrometer. From these energies, a skeleton decay scheme for 36Cl was constructed, and the binding energy of 36Cl was determined to higher precision than previously. It is shown that using this new information, binding energy determination from Ge detector experiments for other nuclei can also be made with higher precision than now available. The measurement of additional weaker 36Cl gamma rays is continuing.

  16. Simulations of eddy kinetic energy transport in barotropic turbulence

    NASA Astrophysics Data System (ADS)

    Grooms, Ian

    2017-11-01

    Eddy energy transport in rotating two-dimensional turbulence is investigated using numerical simulation. Stochastic forcing is used to generate an inhomogeneous field of turbulence and the time-mean energy profile is diagnosed. An advective-diffusive model for the transport is fit to the simulation data by requiring the model to accurately predict the observed time-mean energy distribution. Isotropic harmonic diffusion of energy is found to be an accurate model in the case of uniform, solid-body background rotation (the f plane), with a diffusivity that scales reasonably well with a mixing-length law κ ∝V ℓ , where V and ℓ are characteristic eddy velocity and length scales. Passive tracer dynamics are added and it is found that the energy diffusivity is 75 % of the tracer diffusivity. The addition of a differential background rotation with constant vorticity gradient β leads to significant changes to the energy transport. The eddies generate and interact with a mean flow that advects the eddy energy. Mean advection plus anisotropic diffusion (with reduced diffusivity in the direction of the background vorticity gradient) is moderately accurate for flows with scale separation between the eddies and mean flow, but anisotropic diffusion becomes a much less accurate model of the transport when scale separation breaks down. Finally, it is observed that the time-mean eddy energy does not look like the actual eddy energy distribution at any instant of time. In the future, stochastic models of the eddy energy transport may prove more useful than models of the mean transport for predicting realistic eddy energy distributions.

  17. Free energy analysis of cell spreading.

    PubMed

    McEvoy, Eóin; Deshpande, Vikram S; McGarry, Patrick

    2017-10-01

    In this study we present a steady-state adaptation of the thermodynamically motivated stress fiber (SF) model of Vigliotti et al. (2015). We implement this steady-state formulation in a non-local finite element setting where we also consider global conservation of the total number of cytoskeletal proteins within the cell, global conservation of the number of binding integrins on the cell membrane, and adhesion limiting ligand density on the substrate surface. We present a number of simulations of cell spreading in which we consider a limited subset of the possible deformed spread-states assumed by the cell in order to examine the hypothesis that free energy minimization drives the process of cell spreading. Simulations suggest that cell spreading can be viewed as a competition between (i) decreasing cytoskeletal free energy due to strain induced assembly of cytoskeletal proteins into contractile SFs, and (ii) increasing elastic free energy due to stretching of the mechanically passive components of the cell. The computed minimum free energy spread area is shown to be lower for a cell on a compliant substrate than on a rigid substrate. Furthermore, a low substrate ligand density is found to limit cell spreading. The predicted dependence of cell spread area on substrate stiffness and ligand density is in agreement with the experiments of Engler et al. (2003). We also simulate the experiments of Théry et al. (2006), whereby initially circular cells deform and adhere to "V-shaped" and "Y-shaped" ligand patches. Analysis of a number of different spread states reveals that deformed configurations with the lowest free energy exhibit a SF distribution that corresponds to experimental observations, i.e. a high concentration of highly aligned SFs occurs along free edges, with lower SF concentrations in the interior of the cell. In summary, the results of this study suggest that cell spreading is driven by free energy minimization based on a competition between decreasing

  18. ACMV Energy Analysis for Academic Building: A Case Study

    NASA Astrophysics Data System (ADS)

    Hywel, R.; Tee, B. T.; Arifin, M. Y.; Tan, C. F.; Gan, C. K.; Chong, CT

    2015-09-01

    Building energy audit examines the ways actual energy consumption is currently used in the facility, in the case of a completed and occupied building and identifies some alternatives to reduce current energy usage. Implementation of energy audit are practically used to analyze energy consumption pattern, monitoring on how the energy used varies with time in the building, how the system element interrelate, and study the effect of external environment towards building. In this case study, a preliminary energy audit is focusing on Air-Conditioning & Mechanical Ventilation (ACMV) system which reportedly consumed 40% of the total energy consumption in typical building. It is also the main system that provides comfortable and healthy environment for the occupants. The main purpose of this study is to evaluate the current ACMV system performance, energy optimization and identifying the energy waste on UTeM's academic building. To attain this, the preliminary data is collected and then analyzed. Based on the data, economic analysis will be determined before cost-saving methods are being proposed.

  19. Analysis of Power System Low Frequency Oscillation Based on Energy Shift Theory

    NASA Astrophysics Data System (ADS)

    Zhang, Junfeng; Zhang, Chunwang; Ma, Daqing

    2018-01-01

    In this paper, a new method for analyzing low-frequency oscillation between analytic areas based on energy coefficient is proposed. The concept of energy coefficient is proposed by constructing the energy function, and the low-frequency oscillation is analyzed according to the energy coefficient under the current operating conditions; meanwhile, the concept of model energy is proposed to analyze the energy exchange behavior between two generators. Not only does this method provide an explanation of low-frequency oscillation from the energy point of view, but also it helps further reveal the dynamic behavior of complex power systems. The case analysis of four-machine two-area and the power system of Jilin Power Grid proves the correctness and effectiveness of the proposed method in low-frequency oscillation analysis of power system.

  20. An Efficient and Accurate Genetic Algorithm for Backcalculation of Flexible Pavement Layer Moduli

    DOT National Transportation Integrated Search

    2012-12-01

    The importance of a backcalculation method in the analysis of elastic modulus in pavement engineering has been : known for decades. Despite many backcalculation programs employing different backcalculation procedures and : algorithms, accurate invers...

  1. Normalization of energy-dependent gamma survey data.

    PubMed

    Whicker, Randy; Chambers, Douglas

    2015-05-01

    Instruments and methods for normalization of energy-dependent gamma radiation survey data to a less energy-dependent basis of measurement are evaluated based on relevant field data collected at 15 different sites across the western United States along with a site in Mongolia. Normalization performance is assessed relative to measurements with a high-pressure ionization chamber (HPIC) due to its "flat" energy response and accurate measurement of the true exposure rate from both cosmic and terrestrial radiation. While analytically ideal for normalization applications, cost and practicality disadvantages have increased demand for alternatives to the HPIC. Regression analysis on paired measurements between energy-dependent sodium iodide (NaI) scintillation detectors (5-cm by 5-cm crystal dimensions) and the HPIC revealed highly consistent relationships among sites not previously impacted by radiological contamination (natural sites). A resulting generalized data normalization factor based on the average sensitivity of NaI detectors to naturally occurring terrestrial radiation (0.56 nGy hHPIC per nGy hNaI), combined with the calculated site-specific estimate of cosmic radiation, produced reasonably accurate predictions of HPIC readings at natural sites. Normalization against two to potential alternative instruments (a tissue-equivalent plastic scintillator and energy-compensated NaI detector) did not perform better than the sensitivity adjustment approach at natural sites. Each approach produced unreliable estimates of HPIC readings at radiologically impacted sites, though normalization against the plastic scintillator or energy-compensated NaI detector can address incompatibilities between different energy-dependent instruments with respect to estimation of soil radionuclide levels. The appropriate data normalization method depends on the nature of the site, expected duration of the project, survey objectives, and considerations of cost and practicality.

  2. Time-Accurate Simulations and Acoustic Analysis of Slat Free-Shear-Layer. Part 2

    NASA Technical Reports Server (NTRS)

    Khorrami, Mehdi R.; Singer, Bart A.; Lockard, David P.

    2002-01-01

    Unsteady computational simulations of a multi-element, high-lift configuration are performed. Emphasis is placed on accurate spatiotemporal resolution of the free shear layer in the slat-cove region. The excessive dissipative effects of the turbulence model, so prevalent in previous simulations, are circumvented by switching off the turbulence-production term in the slat cove region. The justifications and physical arguments for taking such a step are explained in detail. The removal of this excess damping allows the shear layer to amplify large-scale structures, to achieve a proper non-linear saturation state, and to permit vortex merging. The large-scale disturbances are self-excited, and unlike our prior fully turbulent simulations, no external forcing of the shear layer is required. To obtain the farfield acoustics, the Ffowcs Williams and Hawkings equation is evaluated numerically using the simulated time-accurate flow data. The present comparison between the computed and measured farfield acoustic spectra shows much better agreement for the amplitude and frequency content than past calculations. The effect of the angle-of-attack on the slat's flow features radiated acoustic field are also simulated presented.

  3. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H₂O) m, m=2-6, 8, 11, 16 and 17

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

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2015-06-21

    We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the m = 2-6, 8 clusters. Or best CCSD(T)/CBS estimates are -4.99 kcal/mol (dimer), -15.77 kcal/mol (trimer), -27.39 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D 2d octamer) and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (dimer) and BSSE-corrected (dimer CP e) binding energies recovered with respectmore » to the CBS limit falls into a narrow range for each basis set for all clusters and in addition this range was found to decrease upon increasing the basis set. Relatively accurate estimates (within < 0.5%) of the CBS limits can be obtained when using the “ 2/3, 1/3” (for the AVDZ set) or the “½ , ½” (for the AVTZ, AVQZ and AV5Z sets) mixing ratio between dimer e and dimer CPe. Based on those findings we propose an accurate and efficient computational protocol that can be used to estimate accurate binding energies of clusters at the MP2 (for up to 100 molecules) and CCSD(T) (for up to 30 molecules) levels of theory. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi program national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. AC02-05CH11231.« less

  4. Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions

    NASA Astrophysics Data System (ADS)

    Bizzocchi, L.; Lattanzi, V.; Laas, J.; Spezzano, S.; Giuliano, B. M.; Prudenzano, D.; Endres, C.; Sipilä, O.; Caselli, P.

    2017-06-01

    Context. HOCO+ is a polar molecule that represents a useful proxy for its parent molecule CO2, which is not directly observable in the cold interstellar medium. This cation has been detected towards several lines of sight, including massive star forming regions, protostars, and cold cores. Despite the obvious astrochemical relevance, protonated CO2 and its deuterated variant, DOCO+, still lack an accurate spectroscopic characterisation. Aims: The aim of this work is to extend the study of the ground-state pure rotational spectra of HOCO+ and DOCO+ well into the sub-millimetre region. Methods: Ground-state transitions have been recorded in the laboratory using a frequency-modulation absorption spectrometer equipped with a free-space glow-discharge cell. The ions were produced in a low-density, magnetically confined plasma generated in a suitable gas mixture. The ground-state spectra of HOCO+ and DOCO+ have been investigated in the 213-967 GHz frequency range; 94 new rotational transitions have been detected. Additionally, 46 line positions taken from the literature have been accurately remeasured. Results: The newly measured lines have significantly enlarged the available data sets for HOCO+ and DOCO+, thus enabling the determination of highly accurate rotational and centrifugal distortion parameters. Our analysis shows that all HOCO+ lines with Ka ≥ 3 are perturbed by a ro-vibrational interaction that couples the ground state with the v5 = 1 vibrationally excited state. This resonance has been explicitly treated in the analysis in order to obtain molecular constants with clear physical meaning. Conclusions: The improved sets of spectroscopic parameters provide enhanced lists of very accurate sub-millimetre rest frequencies of HOCO+ and DOCO+ for astrophysical applications. These new data challenge a recent tentative identification of DOCO+ towards a pre-stellar core. Supplementary tables are only available at the CDS via anonymous ftp to http

  5. Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

    PubMed Central

    Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

    2009-01-01

    Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

  6. Analysis of the free-energy surface of proteins from reversible folding simulations.

    PubMed

    Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

    2009-07-01

    Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

  7. Wave energy budget analysis in the Earth’s radiation belts uncovers a missing energy

    PubMed Central

    Artemyev, A.V.; Agapitov, O.V.; Mourenas, D.; Krasnoselskikh, V.V.; Mozer, F.S.

    2015-01-01

    Whistler-mode emissions are important electromagnetic waves pervasive in the Earth’s magnetosphere, where they continuously remove or energize electrons trapped by the geomagnetic field, controlling radiation hazards to satellites and astronauts and the upper-atmosphere ionization or chemical composition. Here, we report an analysis of 10-year Cluster data, statistically evaluating the full wave energy budget in the Earth’s magnetosphere, revealing that a significant fraction of the energy corresponds to hitherto generally neglected very oblique waves. Such waves, with 10 times smaller magnetic power than parallel waves, typically have similar total energy. Moreover, they carry up to 80% of the wave energy involved in wave–particle resonant interactions. It implies that electron heating and precipitation into the atmosphere may have been significantly under/over-valued in past studies considering only conventional quasi-parallel waves. Very oblique waves may turn out to be a crucial agent of energy redistribution in the Earth’s radiation belts, controlled by solar activity. PMID:25975615

  8. Studies in nonlinear problems of energy. Final report

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

    Matkowsky, B.J.

    1998-12-01

    The author completed a successful research program on Nonlinear Problems of Energy, with emphasis on combustion and flame propagation. A total of 183 papers associated with the grant has appeared in the literature, and the efforts have twice been recognized by DOE`s Basic Science Division for Top Accomplishment. In the research program the author concentrated on modeling, analysis and computation of combustion phenomena, with particular emphasis on the transition from laminar to turbulent combustion. Thus he investigated the nonlinear dynamics and pattern formation in the successive stages of transition. He described the stability of combustion waves, and transitions to wavesmore » exhibiting progressively higher degrees of spatio-temporal complexity. Combustion waves are characterized by large activation energies, so that chemical reactions are significant only in thin layers, termed reaction zones. In the limit of infinite activation energy, the zones shrink to moving surfaces, termed fronts, which must be found during the course of the analysis, so that the problems are moving free boundary problems. The analytical studies were carried out for the limiting case with fronts, while the numerical studies were carried out for the case of finite, though large, activation energy. Accurate resolution of the solution in the reaction zone(s) is essential, otherwise false predictions of dynamical behavior are possible. Since the reaction zones move, and their location is not known a-priori, the author has developed adaptive pseudo-spectral methods, which have proven to be very useful for the accurate, efficient computation of solutions of combustion, and other, problems. The approach is based on a combination of analytical and numerical methods. The numerical computations built on and extended the information obtained analytically. Furthermore, the solutions obtained analytically served as benchmarks for testing the accuracy of the solutions determined computationally

  9. Analysis of Broadband Metamaterial Shielding for Counter-Directed Energy Weapons

    DTIC Science & Technology

    2017-06-01

    SHIELDING FOR COUNTER-DIRECTED ENERGY WEAPONS by Chester H. Hewitt III June 2017 Thesis Advisor: Dragoslav Grbovic Second Reader: James H...COVERED Master’s thesis 4. TITLE AND SUBTITLE ANALYSIS OF BROADBAND METAMATERIAL SHIELDING FOR COUNTER-DIRECTED ENERGY WEAPONS 5. FUNDING NUMBERS 6...high-power microwave (HPM) directed- energy weapons (DEWs), which can disrupt electronics remotely with great accuracy without the need to inflict

  10. Use of an automated chromium reduction system for hydrogen isotope ratio analysis of physiological fluids applied to doubly labeled water analysis.

    PubMed

    Schoeller, D A; Colligan, A S; Shriver, T; Avak, H; Bartok-Olson, C

    2000-09-01

    The doubly labeled water method is commonly used to measure total energy expenditure in free-living subjects. The method, however, requires accurate and precise deuterium abundance determinations, which can be laborious. The aim of this study was to evaluate a fully automated, high-throughput, chromium reduction technique for the measurement of deuterium abundances in physiological fluids. The chromium technique was compared with an off-line zinc bomb reduction technique and also subjected to test-retest analysis. Analysis of international water standards demonstrated that the chromium technique was accurate and had a within-day precision of <1 per thousand. Addition of organic matter to water samples demonstrated that the technique was sensitive to interference at levels between 2 and 5 g l(-1). Physiological samples could be analyzed without this interference, plasma by 10000 Da exclusion filtration, saliva by sedimentation and urine by decolorizing with carbon black. Chromium reduction of urine specimens from doubly labeled water studies indicated no bias relative to zinc reduction with a mean difference in calculated energy expenditure of -0.2 +/- 3.9%. Blinded reanalysis of urine specimens from a second doubly labeled water study demonstrated a test-retest coefficient of variation of 4%. The chromium reduction method was found to be a rapid, accurate and precise method for the analysis of urine specimens from doubly labeled water. Copyright 2000 John Wiley & Sons, Ltd.

  11. Nonlinear transient analysis via energy minimization

    NASA Technical Reports Server (NTRS)

    Kamat, M. P.; Knight, N. F., Jr.

    1978-01-01

    The formulation basis for nonlinear transient analysis of finite element models of structures using energy minimization is provided. Geometric and material nonlinearities are included. The development is restricted to simple one and two dimensional finite elements which are regarded as being the basic elements for modeling full aircraft-like structures under crash conditions. The results indicate the effectiveness of the technique as a viable tool for this purpose.

  12. Combustor kinetic energy efficiency analysis of the hypersonic research engine data

    NASA Astrophysics Data System (ADS)

    Hoose, K. V.

    1993-11-01

    A one-dimensional method for measuring combustor performance is needed to facilitate design and development scramjet engines. A one-dimensional kinetic energy efficiency method is used for measuring inlet and nozzle performance. The objective of this investigation was to assess the use of kinetic energy efficiency as an indicator for scramjet combustor performance. A combustor kinetic energy efficiency analysis was performed on the Hypersonic Research Engine (HRE) data. The HRE data was chosen for this analysis due to its thorough documentation and availability. The combustor, inlet, and nozzle kinetic energy efficiency values were utilized to determine an overall engine kinetic energy efficiency. Finally, a kinetic energy effectiveness method was developed to eliminate thermochemical losses from the combustion of fuel and air. All calculated values exhibit consistency over the flight speed range. Effects from fuel injection, altitude, angle of attack, subsonic-supersonic combustion transition, and inlet spike position are shown and discussed. The results of analyzing the HRE data indicate that the kinetic energy efficiency method is effective as a measure of scramjet combustor performance.

  13. Accurate reliability analysis method for quantum-dot cellular automata circuits

    NASA Astrophysics Data System (ADS)

    Cui, Huanqing; Cai, Li; Wang, Sen; Liu, Xiaoqiang; Yang, Xiaokuo

    2015-10-01

    Probabilistic transfer matrix (PTM) is a widely used model in the reliability research of circuits. However, PTM model cannot reflect the impact of input signals on reliability, so it does not completely conform to the mechanism of the novel field-coupled nanoelectronic device which is called quantum-dot cellular automata (QCA). It is difficult to get accurate results when PTM model is used to analyze the reliability of QCA circuits. To solve this problem, we present the fault tree models of QCA fundamental devices according to different input signals. After that, the binary decision diagram (BDD) is used to quantitatively investigate the reliability of two QCA XOR gates depending on the presented models. By employing the fault tree models, the impact of input signals on reliability can be identified clearly and the crucial components of a circuit can be found out precisely based on the importance values (IVs) of components. So this method is contributive to the construction of reliable QCA circuits.

  14. An analysis of innovation in materials and energy

    NASA Astrophysics Data System (ADS)

    Connelly, Michael

    This dissertation presents an analysis of innovation in engineering materials and energy sources. More than fifty engineering materials and fourteen energy sources were selected for an evaluation of the relationship between the yearly production activity and yearly patent counts, which may be considered as a measure of innovation, for each. Through the employment of correlation theory, best-fit and origin shift analyses, it has been determined here that engineering materials and energy sources display similar life cycle and innovative activity behaviors. Correlation theory revealed a relationship between the yearly production and yearly patent counts indicating the extent that production and innovation affect each other. Best-fit analysis determined that four-stage life cycles exist for both engineering materials (metals and non-metals) and energy sources. Correlation and best-fit indicators of an estimated Stage III are confirmed by the presence of an origin shift of the patent data when compared to the production data which indicates that patents, or innovation, are driving, or being driven by, production. This driving force could represent the constructive or destructive side of the innovative process, with such sides being delineated by a possible universal constant above which there is destructive innovative behavior and below which exists constructive innovation. The driving force may also illustrate the manner in which an engineering material or energy source transitions into an innovatively less active state, enter Stage IV and possibly become a commodity. A possible Stage V, indicating "Final Death", is introduced in which production is on a steep decline with no signs of recovery. Additionally, innovatively active energy sources are often found to utilize or be supported by innovatively active engineering materials. A model is presented that can be used for the evaluation of innovation and production that can be applied to both engineering materials and

  15. Robust and accurate vectorization of line drawings.

    PubMed

    Hilaire, Xavier; Tombre, Karl

    2006-06-01

    This paper presents a method for vectorizing the graphical parts of paper-based line drawings. The method consists of separating the input binary image into layers of homogeneous thickness, skeletonizing each layer, segmenting the skeleton by a method based on random sampling, and simplifying the result. The segmentation method is robust with a best bound of 50 percent noise reached for indefinitely long primitives. Accurate estimation of the recognized vector's parameters is enabled by explicitly computing their feasibility domains. Theoretical performance analysis and expression of the complexity of the segmentation method are derived. Experimental results and comparisons with other vectorization systems are also provided.

  16. Accurate quantitation of D+ fetomaternal hemorrhage by flow cytometry using a novel reagent to eliminate granulocytes from analysis.

    PubMed

    Kumpel, Belinda; Hazell, Matthew; Guest, Alan; Dixey, Jonathan; Mushens, Rosey; Bishop, Debbie; Wreford-Bush, Tim; Lee, Edmond

    2014-05-01

    Quantitation of fetomaternal hemorrhage (FMH) is performed to determine the dose of prophylactic anti-D (RhIG) required to prevent D immunization of D- women. Flow cytometry (FC) is the most accurate method. However, maternal white blood cells (WBCs) can give high background by binding anti-D nonspecifically, compromising accuracy. Maternal blood samples (69) were sent for FC quantitation of FMH after positive Kleihauer-Betke test (KBT) analysis and RhIG administration. Reagents used were BRAD-3-fluorescein isothiocyanate (FITC; anti-D), AEVZ5.3-FITC (anti-varicella zoster [anti-VZ], negative control), anti-fetal hemoglobin (HbF)-FITC, blended two-color reagents, BRAD-3-FITC/anti-CD45-phycoerythrin (PE; anti-D/L), and BRAD-3-FITC/anti-CD66b-PE (anti-D/G). PE-positive WBCs were eliminated from analysis by gating. Full blood counts were performed on maternal samples and female donors. Elevated numbers of neutrophils were present in 80% of patients. Red blood cell (RBC) indices varied widely in maternal blood. D+ FMH values obtained with anti-D/L, anti-D/G, and anti-HbF-FITC were very similar (r = 0.99, p < 0.001). Correlation between KBT and anti-HbF-FITC FMH results was low (r = 0.716). Inaccurate FMH quantitation using the current method (anti-D minus anti-VZ) occurred with 71% samples having less than 15 mL of D+ FMH (RBCs) and insufficient RhIG calculated for 9%. Using two-color reagents and anti-HbF-FITC, approximately 30% patients had elevated F cells, 26% had no fetal cells, 6% had D- FMH, 26% had 4 to 15 mL of D+ FMH, and 12% patients had more than 15 mL of D+ FMH (RBCs) requiring more than 300 μg of RhIG. Without accurate quantitation of D+ FMH by FC, some women would receive inappropriate or inadequate anti-D prophylaxis. The latter may be at risk of immunization leading to hemolytic disease of the newborn. © 2013 American Association of Blood Banks.

  17. A Data Analysis Toolbox for Modeling the Global Food-Energy-Water Nexus

    NASA Astrophysics Data System (ADS)

    AghaKouchak, A.; Sadegh, M.; Mallakpour, I.

    2017-12-01

    Water, Food and energy systems are highly interconnected. More than seventy percent of global water resource is used for food production. Water withdrawal, purification, and transfer systems are energy intensive. Furthermore, energy generation strongly depends on water availability. Therefore, considering the interactions in the nexus of water, food and energy is crucial for sustainable management of available resources. In this presentation, we introduce a user-friendly data analysis toolbox that mines the available global data on food, energy and water, and analyzes their interactions. This toolbox provides estimates of water footprint for a wide range of food types in different countries and also approximates the required energy and water resources. The toolbox also provides estimates of the corresponding emissions and biofuel production of different crops. In summary, this toolbox allows evaluating dependencies of the food, energy, and water systems at the country scale. We present global analysis of the interactions between water, food and energy from different perspectives including efficiency and diversity of resources use.

  18. Electron-Excited X-Ray Microanalysis at Low Beam Energy: Almost Always an Adventure!

    PubMed

    Newbury, Dale E; Ritchie, Nicholas W M

    2016-08-01

    Scanning electron microscopy with energy-dispersive spectrometry has been applied to the analysis of various materials at low-incident beam energies, E 0≤5 keV, using peak fitting and following the measured standards/matrix corrections protocol embedded in the National Institute of Standards and Technology Desktop Spectrum Analyzer-II analytical software engine. Low beam energy analysis provides improved spatial resolution laterally and in-depth. The lower beam energy restricts the atomic shells that can be ionized, reducing the number of X-ray peak families available to the analyst. At E 0=5 keV, all elements of the periodic table except H and He can be measured. As the beam energy is reduced below 5 keV, elements become inaccessible due to lack of excitation of useful characteristic X-ray peaks. The shallow sampling depth of low beam energy microanalysis makes the technique more sensitive to surface compositional modification due to formation of oxides and other reaction layers. Accurate and precise analysis is possible with the use of appropriate standards and by accumulating high count spectra of unknowns and standards (>1 million counts integrated from 0.1 keV to E 0).

  19. Obtaining Accurate Probabilities Using Classifier Calibration

    ERIC Educational Resources Information Center

    Pakdaman Naeini, Mahdi

    2016-01-01

    Learning probabilistic classification and prediction models that generate accurate probabilities is essential in many prediction and decision-making tasks in machine learning and data mining. One way to achieve this goal is to post-process the output of classification models to obtain more accurate probabilities. These post-processing methods are…

  20. Compact, accurate description of diagnostic neutral beam propagation and attenuation in a high temperature plasma for charge exchange recombination spectroscopy analysis.

    PubMed

    Bespamyatnov, Igor O; Rowan, William L; Granetz, Robert S

    2008-10-01

    Charge exchange recombination spectroscopy on Alcator C-Mod relies on the use of the diagnostic neutral beam injector as a source of neutral particles which penetrate deep into the plasma. It employs the emission resulting from the interaction of the beam atoms with fully ionized impurity ions. To interpret the emission from a given point in the plasma as the density of emitting impurity ions, the density of beam atoms must be known. Here, an analysis of beam propagation is described which yields the beam density profile throughout the beam trajectory from the neutral beam injector to the core of the plasma. The analysis includes the effects of beam formation, attenuation in the neutral gas surrounding the plasma, and attenuation in the plasma. In the course of this work, a numerical simulation and an analytical approximation for beam divergence are developed. The description is made sufficiently compact to yield accurate results in a time consistent with between-shot analysis.

  1. Approaching system equilibrium with accurate or not accurate feedback information in a two-route system

    NASA Astrophysics Data System (ADS)

    Zhao, Xiao-mei; Xie, Dong-fan; Li, Qi

    2015-02-01

    With the development of intelligent transport system, advanced information feedback strategies have been developed to reduce traffic congestion and enhance the capacity. However, previous strategies provide accurate information to travelers and our simulation results show that accurate information brings negative effects, especially in delay case. Because travelers prefer to the best condition route with accurate information, and delayed information cannot reflect current traffic condition but past. Then travelers make wrong routing decisions, causing the decrease of the capacity and the increase of oscillations and the system deviating from the equilibrium. To avoid the negative effect, bounded rationality is taken into account by introducing a boundedly rational threshold BR. When difference between two routes is less than the BR, routes have equal probability to be chosen. The bounded rationality is helpful to improve the efficiency in terms of capacity, oscillation and the gap deviating from the system equilibrium.

  2. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

    PubMed

    Xu, Xin; Goddard, William A

    2004-03-02

    We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

  3. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

    NASA Astrophysics Data System (ADS)

    Xu, Xin; Goddard, William A., III

    2004-03-01

    We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.

  4. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    NASA Astrophysics Data System (ADS)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  5. An improved thin film approximation to accurately determine the optical conductivity of graphene from infrared transmittance

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

    Weber, J. W.; Bol, A. A.; Sanden, M. C. M. van de

    2014-07-07

    This work presents an improved thin film approximation to extract the optical conductivity from infrared transmittance in a simple yet accurate way. This approximation takes into account the incoherent reflections from the backside of the substrate. These reflections are shown to have a significant effect on the extracted optical conductivity and hence on derived parameters as carrier mobility and density. By excluding the backside reflections, the error for these parameters for typical chemical vapor deposited (CVD) graphene on a silicon substrate can be as high as 17% and 45% for the carrier mobility and density, respectively. For the mid- andmore » near-infrared, the approximation can be simplified such that the real part of the optical conductivity is extracted without the need for a parameterization of the optical conductivity. This direct extraction is shown for Fourier transform infrared (FTIR) transmittance measurements of CVD graphene on silicon in the photon energy range of 370–7000 cm{sup −1}. From the real part of the optical conductivity, the carrier density, mobility, and number of graphene layers are determined but also residue, originating from the graphene transfer, is detected. FTIR transmittance analyzed with the improved thin film approximation is shown to be a non-invasive, easy, and accurate measurement and analysis method for assessing the quality of graphene and can be used for other 2-D materials.« less

  6. Nuclear-Renewable Hybrid Energy System Market Analysis Plans

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

    Ruth, Mark

    2016-06-09

    This presentation describes nuclear-renewable hybrid energy systems (N-R HESs), states their potential benefits, provides figures for the four tightly coupled N-R HESs that NREL is currently analyzing, and outlines the analysis process that is underway.

  7. Accurate Evaluation Method of Molecular Binding Affinity from Fluctuation Frequency

    NASA Astrophysics Data System (ADS)

    Hoshino, Tyuji; Iwamoto, Koji; Ode, Hirotaka; Ohdomari, Iwao

    2008-05-01

    Exact estimation of the molecular binding affinity is significantly important for drug discovery. The energy calculation is a direct method to compute the strength of the interaction between two molecules. This energetic approach is, however, not accurate enough to evaluate a slight difference in binding affinity when distinguishing a prospective substance from dozens of candidates for medicine. Hence more accurate estimation of drug efficacy in a computer is currently demanded. Previously we proposed a concept of estimating molecular binding affinity, focusing on the fluctuation at an interface between two molecules. The aim of this paper is to demonstrate the compatibility between the proposed computational technique and experimental measurements, through several examples for computer simulations of an association of human immunodeficiency virus type-1 (HIV-1) protease and its inhibitor (an example for a drug-enzyme binding), a complexation of an antigen and its antibody (an example for a protein-protein binding), and a combination of estrogen receptor and its ligand chemicals (an example for a ligand-receptor binding). The proposed affinity estimation has proven to be a promising technique in the advanced stage of the discovery and the design of drugs.

  8. Modal energy analysis for mechanical systems excited by spatially correlated loads

    NASA Astrophysics Data System (ADS)

    Zhang, Peng; Fei, Qingguo; Li, Yanbin; Wu, Shaoqing; Chen, Qiang

    2018-10-01

    MODal ENergy Analysis (MODENA) is an energy-based method, which is proposed to deal with vibroacoustic problems. The performance of MODENA on the energy analysis of a mechanical system under spatially correlated excitation is investigated. A plate/cavity coupling system excited by a pressure field is studied in a numerical example, in which four kinds of pressure fields are involved, which include the purely random pressure field, the perfectly correlated pressure field, the incident diffuse field, and the turbulent boundary layer pressure fluctuation. The total energies of subsystems differ to reference solution only in the case of purely random pressure field and only for the non-excited subsystem (the cavity). A deeper analysis on the scale of modal energy is further conducted via another numerical example, in which two structural modes excited by correlated forces are coupled with one acoustic mode. A dimensionless correlation strength factor is proposed to determine the correlation strength between modal forces. Results show that the error on modal energy increases with the increment of the correlation strength factor. A criterion is proposed to establish a link between the error and the correlation strength factor. According to the criterion, the error is negligible when the correlation strength is weak, in this situation the correlation strength factor is less than a critical value.

  9. Analysis on the Impact of Tax Policy over China's New Energy Industry Development

    NASA Astrophysics Data System (ADS)

    Xia, Bin; Li, Yang

    Energy is a kind of resource which can be used directly or offer people what they need by some conversions, the development of energy is the headspring of economic growth With the development of our national economy, new energy industry has become China's current vigorously the mainstream of development The analysis on influence of tax policy on the development of national new energy industry is mainly discussed, as well as the alternative analysis on the production output and sales tax aspects in the areas of new energy, and based on this, some tax policy suggestions on how to promote the development of national new energy industry are given finally.

  10. Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

    NASA Astrophysics Data System (ADS)

    Brückner, Charlotte; Engels, Bernd

    2017-01-01

    Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

  11. Analysis of energy flow during playground surface impacts.

    PubMed

    Davidson, Peter L; Wilson, Suzanne J; Chalmers, David J; Wilson, Barry D; Eager, David; McIntosh, Andrew S

    2013-10-01

    The amount of energy dissipated away from or returned to a child falling onto a surface will influence fracture risk but is not considered in current standards for playground impact-attenuating surfaces. A two-mass rheological computer simulation was used to model energy flow within the wrist and surface during hand impact with playground surfaces, and the potential of this approach to provide insights into such impacts and predict injury risk examined. Acceleration data collected on-site from typical playground surfaces and previously obtained data from children performing an exercise involving freefalling with a fully extended arm provided input. The model identified differences in energy flow properties between playground surfaces and two potentially harmful surface characteristics: more energy was absorbed by (work done on) the wrist during both impact and rebound on rubber surfaces than on bark, and rubber surfaces started to rebound (return energy to the wrist) while the upper limb was still moving downward. Energy flow analysis thus provides information on playground surface characteristics and the impact process, and has the potential to identify fracture risks, inform the development of safer impact-attenuating surfaces, and contribute to development of new energy-based arm fracture injury criteria and tests for use in conjunction with current methods.

  12. Energy optimization analysis of the more electric aircraft

    NASA Astrophysics Data System (ADS)

    Liu, Yitao; Deng, Junxiang; Liu, Chao; Li, Sen

    2018-02-01

    The More Electric Aircraft (MEA) underlines the utilization of the electrical power to drive the non-propulsive aircraft systems. The critical features of the MEA including no-bleed engine architecture and advanced electrical system are introduced. Energy and exergy analysis is conducted for the MEA, and comparison of the effectiveness and efficiency of the energy usage between conventional aircraft and the MEA is conducted. The results indicate that one of the advantages of the MEA architecture is the greater efficiency gained in terms of reduced fuel consumption.

  13. NECAP: NASA's Energy-Cost Analysis Program. Part 1: User's manual

    NASA Technical Reports Server (NTRS)

    Henninger, R. H. (Editor)

    1975-01-01

    The NECAP is a sophisticated building design and energy analysis tool which has embodied within it all of the latest ASHRAE state-of-the-art techniques for performing thermal load calculation and energy usage predictions. It is a set of six individual computer programs which include: response factor program, data verification program, thermal load analysis program, variable temperature program, system and equipment simulation program, and owning and operating cost program. Each segment of NECAP is described, and instructions are set forth for preparing the required input data and for interpreting the resulting reports.

  14. Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

    PubMed

    Li, Jun; Xie, Changjian; Guo, Hua

    2017-08-30

    A full dimensional accurate potential energy surface (PES) for the C( 3 P) and H 2 O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol -1 . The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

  15. Accurate calibration of a molecular beam time-of-flight mass spectrometer for on-line analysis of high molecular weight species.

    PubMed

    Apicella, B; Wang, X; Passaro, M; Ciajolo, A; Russo, C

    2016-10-15

    Time-of-Flight (TOF) Mass Spectrometry is a powerful analytical technique, provided that an accurate calibration by standard molecules in the same m/z range of the analytes is performed. Calibration in a very large m/z range is a difficult task, particularly in studies focusing on the detection of high molecular weight clusters of different molecules or high molecular weight species. External calibration is the most common procedure used for TOF mass spectrometric analysis in the gas phase and, generally, the only available standards are made up of mixtures of noble gases, covering a small mass range for calibration, up to m/z 136 (higher mass isotope of xenon). In this work, an accurate calibration of a Molecular Beam Time-of Flight Mass Spectrometer (MB-TOFMS) is presented, based on the use of water clusters up to m/z 3000. The advantages of calibrating a MB-TOFMS with water clusters for the detection of analytes with masses above those of the traditional calibrants such as noble gases were quantitatively shown by statistical calculations. A comparison of the water cluster and noble gases calibration procedures in attributing the masses to a test mixture extending up to m/z 800 is also reported. In the case of the analysis of combustion products, another important feature of water cluster calibration was shown, that is the possibility of using them as "internal standard" directly formed from the combustion water, under suitable experimental conditions. The water clusters calibration of a MB-TOFMS gives rise to a ten-fold reduction in error compared to the traditional calibration with noble gases. The consequent improvement in mass accuracy in the calibration of a MB-TOFMS has important implications in various fields where detection of high molecular mass species is required. In combustion products analysis, it is also possible to obtain a new calibration spectrum before the acquisition of each spectrum, only modifying some operative conditions. Copyright © 2016

  16. Automated selected reaction monitoring software for accurate label-free protein quantification.

    PubMed

    Teleman, Johan; Karlsson, Christofer; Waldemarson, Sofia; Hansson, Karin; James, Peter; Malmström, Johan; Levander, Fredrik

    2012-07-06

    Selected reaction monitoring (SRM) is a mass spectrometry method with documented ability to quantify proteins accurately and reproducibly using labeled reference peptides. However, the use of labeled reference peptides becomes impractical if large numbers of peptides are targeted and when high flexibility is desired when selecting peptides. We have developed a label-free quantitative SRM workflow that relies on a new automated algorithm, Anubis, for accurate peak detection. Anubis efficiently removes interfering signals from contaminating peptides to estimate the true signal of the targeted peptides. We evaluated the algorithm on a published multisite data set and achieved results in line with manual data analysis. In complex peptide mixtures from whole proteome digests of Streptococcus pyogenes we achieved a technical variability across the entire proteome abundance range of 6.5-19.2%, which was considerably below the total variation across biological samples. Our results show that the label-free SRM workflow with automated data analysis is feasible for large-scale biological studies, opening up new possibilities for quantitative proteomics and systems biology.

  17. Energy savings and cost-benefit analysis of the new commercial building standard in China

    DOE PAGES

    Zhao, Shanguo; Feng, Wei; Zhang, Shicong; ...

    2015-10-07

    In this study, a comprehensive comparison of the commercial building energy efficiency standard between the previous 2005 version and the new proposed version is conducted, including the energy efficiency analysis and cost-benefit analysis. To better understand the tech-economic performance of the new Chinese standard, energy models were set up based on a typical commercial office building in Chinese climate zones. The building energy standard in 2005 is used as the baseline for this analysis. Key building technologies measures are analyzed individually, including roof, wall, window, lighting and chiller and so on and finally whole building cost-benefit analysis was conducted. Resultsmore » show that the new commercial building energy standard demonstrates good cost-effective performance, with whole building payback period around 4 years.« less

  18. Energy savings and cost-benefit analysis of the new commercial building standard in China

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

    Zhao, Shanguo; Feng, Wei; Zhang, Shicong

    In this study, a comprehensive comparison of the commercial building energy efficiency standard between the previous 2005 version and the new proposed version is conducted, including the energy efficiency analysis and cost-benefit analysis. To better understand the tech-economic performance of the new Chinese standard, energy models were set up based on a typical commercial office building in Chinese climate zones. The building energy standard in 2005 is used as the baseline for this analysis. Key building technologies measures are analyzed individually, including roof, wall, window, lighting and chiller and so on and finally whole building cost-benefit analysis was conducted. Resultsmore » show that the new commercial building energy standard demonstrates good cost-effective performance, with whole building payback period around 4 years.« less

  19. Dispersion Energy Analysis of Rayleigh and Love Waves in the Presence of Low-Velocity Layers in Near-Surface Seismic Surveys

    NASA Astrophysics Data System (ADS)

    Mi, Binbin; Xia, Jianghai; Shen, Chao; Wang, Limin

    2018-03-01

    High-frequency surface-wave analysis methods have been effectively and widely used to determine near-surface shear (S) wave velocity. To image the dispersion energy and identify different dispersive modes of surface waves accurately is one of key steps of using surface-wave methods. We analyzed the dispersion energy characteristics of Rayleigh and Love waves in near-surface layered models based on numerical simulations. It has been found that if there is a low-velocity layer (LVL) in the half-space, the dispersion energy of Rayleigh or Love waves is discontinuous and ``jumping'' appears from the fundamental mode to higher modes on dispersive images. We introduce the guided waves generated in an LVL (LVL-guided waves, a trapped wave mode) to clarify the complexity of the dispersion energy. We confirm the LVL-guided waves by analyzing the snapshots of SH and P-SV wavefield and comparing the dispersive energy with theoretical values of phase velocities. Results demonstrate that LVL-guided waves possess energy on dispersive images, which can interfere with the normal dispersion energy of Rayleigh or Love waves. Each mode of LVL-guided waves having lack of energy at the free surface in some high frequency range causes the discontinuity of dispersive energy on dispersive images, which is because shorter wavelengths (generally with lower phase velocities and higher frequencies) of LVL-guided waves cannot penetrate to the free surface. If the S wave velocity of the LVL is higher than that of the surface layer, the energy of LVL-guided waves only contaminates higher mode energy of surface waves and there is no interlacement with the fundamental mode of surface waves, while if the S wave velocity of the LVL is lower than that of the surface layer, the energy of LVL-guided waves may interlace with the fundamental mode of surface waves. Both of the interlacements with the fundamental mode or higher mode energy may cause misidentification for the dispersion curves of surface

  20. Comparative Analysis of Modeling Studies on China's Future Energy and Emissions Outlook

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

    Zheng, Nina; Zhou, Nan; Fridley, David

    The past decade has seen the development of various scenarios describing long-term patterns of future Greenhouse Gas (GHG) emissions, with each new approach adding insights to our understanding of the changing dynamics of energy consumption and aggregate future energy trends. With the recent growing focus on China's energy use and emission mitigation potential, a range of Chinese outlook models have been developed across different institutions including in China's Energy Research Institute's 2050 China Energy and CO2 Emissions Report, McKinsey & Co's China's Green Revolution report, the UK Sussex Energy Group and Tyndall Centre's China's Energy Transition report, and the China-specificmore » section of the IEA World Energy Outlook 2009. At the same time, the China Energy Group at Lawrence Berkeley National Laboratory (LBNL) has developed a bottom-up, end-use energy model for China with scenario analysis of energy and emission pathways out to 2050. A robust and credible energy and emission model will play a key role in informing policymakers by assessing efficiency policy impacts and understanding the dynamics of future energy consumption and energy saving and emission reduction potential. This is especially true for developing countries such as China, where uncertainties are greater while the economy continues to undergo rapid growth and industrialization. A slightly different assumption or storyline could result in significant discrepancies among different model results. Therefore, it is necessary to understand the key models in terms of their scope, methodologies, key driver assumptions and the associated findings. A comparative analysis of LBNL's energy end-use model scenarios with the five above studies was thus conducted to examine similarities and divergences in methodologies, scenario storylines, macroeconomic drivers and assumptions as well as aggregate energy and emission scenario results. Besides directly tracing different energy and CO{sub 2} savings

  1. Survival analysis of the high energy channel of BATSE

    NASA Astrophysics Data System (ADS)

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

    2004-06-01

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

  2. Analysis of Energy Intensive Enterprises under EU Emission Trading System in Latvia

    NASA Astrophysics Data System (ADS)

    Zahare, Dace; Rosa, Marika

    2011-01-01

    Climate change and global warming has become one of the main topics worldwide. The European Union Emission Trading System (EU ETS) was established to limit climate change, providing regulations which encourage companies to invest in cleaner production and more energy efficient production. Latvian energy intensive enterprises are operating under the EU ETS from the year 2005. The main goal of this paper is to provide an analysis of energy intensive installations in terms of their energy efficiency. Additionally, an analysis of EU ETS phase III which will start to operate in 2013 under new, more stringent rules has been conducted by modelling three Latvian energy intensive enterprise operations under this phase and estimating the barriers to meet the goal of the EU ETS phase III.

  3. Local Debonding and Fiber Breakage in Composite Materials Modeled Accurately

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2001-01-01

    A prerequisite for full utilization of composite materials in aerospace components is accurate design and life prediction tools that enable the assessment of component performance and reliability. Such tools assist both structural analysts, who design and optimize structures composed of composite materials, and materials scientists who design and optimize the composite materials themselves. NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) software package (http://www.grc.nasa.gov/WWW/LPB/mac) addresses this need for composite design and life prediction tools by providing a widely applicable and accurate approach to modeling composite materials. Furthermore, MAC/GMC serves as a platform for incorporating new local models and capabilities that are under development at NASA, thus enabling these new capabilities to progress rapidly to a stage in which they can be employed by the code's end users.

  4. Energy Savings in Cellular Networks Based on Space-Time Structure of Traffic Loads

    NASA Astrophysics Data System (ADS)

    Sun, Jingbo; Wang, Yue; Yuan, Jian; Shan, Xiuming

    Since most of energy consumed by the telecommunication infrastructure is due to the Base Transceiver Station (BTS), switching off BTSs when traffic load is low has been recognized as an effective way of saving energy. In this letter, an energy saving scheme is proposed to minimize the number of active BTSs based on the space-time structure of traffic loads as determined by principal component analysis. Compared to existing methods, our approach models traffic loads more accurately, and has a much smaller input size. As it is implemented in an off-line manner, our scheme also avoids excessive communications and computing overheads. Simulation results show that the proposed method has a comparable performance in energy savings.

  5. A hydrogen energy carrier. Volume 2: Systems analysis

    NASA Technical Reports Server (NTRS)

    Savage, R. L. (Editor); Blank, L. (Editor); Cady, T. (Editor); Cox, K. (Editor); Murray, R. (Editor); Williams, R. D. (Editor)

    1973-01-01

    A systems analysis of hydrogen as an energy carrier in the United States indicated that it is feasible to use hydrogen in all energy use areas, except some types of transportation. These use areas are industrial, residential and commercial, and electric power generation. Saturation concept and conservation concept forecasts of future total energy demands were made. Projected costs of producing hydrogen from coal or from nuclear heat combined with thermochemical decomposition of water are in the range $1.00 to $1.50 per million Btu of hydrogen produced. Other methods are estimated to be more costly. The use of hydrogen as a fuel will require the development of large-scale transmission and storage systems. A pipeline system similar to the existing natural gas pipeline system appears practical, if design factors are included to avoid hydrogen environment embrittlement of pipeline metals. Conclusions from the examination of the safety, legal, environmental, economic, political and societal aspects of hydrogen fuel are that a hydrogen energy carrier system would be compatible with American values and the existing energy system.

  6. Damped Mechanical Oscillator: Experiment and Detailed Energy Analysis

    NASA Astrophysics Data System (ADS)

    Corridoni, Tommaso; D'Anna, Michele; Fuchs, Hans

    2014-02-01

    The damped oscillator is discussed in every high school textbook or introductory physics course, and a large number of papers are devoted to it in physics didactics journals. Papers typically focus on kinematic and dynamic aspects and less often on energy. Among the latter, some are devoted to the peculiar decreasing behavior of energy characterized by ripples, which can easily be demonstrated by using a dynamic modeling approach.8 In this note we consider an oscillator consisting of a cart running on a horizontal track, two springs, and a damping device created with magnets and a metal plate attached to the cart (Fig. 1). Using sensors and data-acquisition software,9 we measure kinematic quantities and three forces: those of the springs on the cart and, separately, the force between magnets and the plate. A detailed analysis of the energy exchanges between the cart and the interacting parts is obtained. In particular, we show that only the energy exchanges with the magnets are affected by dissipative processes while over a suitable time interval the net energy exchanged between cart and springs equals zero.

  7. Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

    PubMed Central

    Czakó, Gábor; Bowman, Joel M.

    2012-01-01

    Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O(3P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited O + CHD3(v1 = 0,1) → OH + CD3 reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance. PMID:22566657

  8. Identification of Microorganisms by High Resolution Tandem Mass Spectrometry with Accurate Statistical Significance

    NASA Astrophysics Data System (ADS)

    Alves, Gelio; Wang, Guanghui; Ogurtsov, Aleksey Y.; Drake, Steven K.; Gucek, Marjan; Suffredini, Anthony F.; Sacks, David B.; Yu, Yi-Kuo

    2016-02-01

    Correct and rapid identification of microorganisms is the key to the success of many important applications in health and safety, including, but not limited to, infection treatment, food safety, and biodefense. With the advance of mass spectrometry (MS) technology, the speed of identification can be greatly improved. However, the increasing number of microbes sequenced is challenging correct microbial identification because of the large number of choices present. To properly disentangle candidate microbes, one needs to go beyond apparent morphology or simple `fingerprinting'; to correctly prioritize the candidate microbes, one needs to have accurate statistical significance in microbial identification. We meet these challenges by using peptidome profiles of microbes to better separate them and by designing an analysis method that yields accurate statistical significance. Here, we present an analysis pipeline that uses tandem MS (MS/MS) spectra for microbial identification or classification. We have demonstrated, using MS/MS data of 81 samples, each composed of a single known microorganism, that the proposed pipeline can correctly identify microorganisms at least at the genus and species levels. We have also shown that the proposed pipeline computes accurate statistical significances, i.e., E-values for identified peptides and unified E-values for identified microorganisms. The proposed analysis pipeline has been implemented in MiCId, a freely available software for Microorganism Classification and Identification. MiCId is available for download at http://www.ncbi.nlm.nih.gov/CBBresearch/Yu/downloads.html.

  9. Benchmark solutions for the galactic ion transport equations: Energy and spatially dependent problems

    NASA Technical Reports Server (NTRS)

    Ganapol, Barry D.; Townsend, Lawrence W.; Wilson, John W.

    1989-01-01

    Nontrivial benchmark solutions are developed for the galactic ion transport (GIT) equations in the straight-ahead approximation. These equations are used to predict potential radiation hazards in the upper atmosphere and in space. Two levels of difficulty are considered: (1) energy independent, and (2) spatially independent. The analysis emphasizes analytical methods never before applied to the GIT equations. Most of the representations derived have been numerically implemented and compared to more approximate calculations. Accurate ion fluxes are obtained (3 to 5 digits) for nontrivial sources. For monoenergetic beams, both accurate doses and fluxes are found. The benchmarks presented are useful in assessing the accuracy of transport algorithms designed to accommodate more complex radiation protection problems. In addition, these solutions can provide fast and accurate assessments of relatively simple shield configurations.

  10. Energy performance analysis of a detached single-family house to be refurbished

    NASA Astrophysics Data System (ADS)

    Aleixo, Kevin; Curado, António

    2017-07-01

    This study was developed with the purpose of analyzing the reinforcement of the energy performance in a detached single-family house to be refurbished, using this building as a case-study for simulation and experimental analysis. The building is located in Viana do Castelo, a city in the northwest of Portugal nearby the Atlantic Ocean. The developed study was carried out in order to characterize the thermal performance of the house, using simulation analysis in a dynamic regime. The energy consumption study was developed in permanent regime analysis, using simulation tools. At the end, the study aimed to propose and define the best retrofitting solutions, both passive and active, and to improve the energy performance of the building. The outcomes of the study provided the importance of passive retrofitting solutions on thermal comfort and energy performance. The use of a set of thermal solutions, as the insulation of the roof, walls and the windows, it is possible to achieve a global gain of 0, 63 °C and to reduce energy consumption in 61, 46 [kWh/m2.year]. The study of the building in a simplified thermal regime, according to the Portuguese energy efficiency regulation, allowed the determination of the energy efficiency class of the house and retrofitting solutions proposed. The initial energy performance class of the building is C. With the application of a passive set of solutions, it's possible to improve the energy performance to a class B. With the implementation of some active solutions, it is possible to reach an energy class A +.

  11. Validation Methodology to Allow Simulated Peak Reduction and Energy Performance Analysis of Residential Building Envelope with Phase Change Materials: Preprint

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

    Tabares-Velasco, P. C.; Christensen, C.; Bianchi, M.

    2012-08-01

    Phase change materials (PCM) represent a potential technology to reduce peak loads and HVAC energy consumption in residential buildings. This paper summarizes NREL efforts to obtain accurate energy simulations when PCMs are modeled in residential buildings: the overall methodology to verify and validate Conduction Finite Difference (CondFD) and PCM algorithms in EnergyPlus is presented in this study. It also shows preliminary results of three residential building enclosure technologies containing PCM: PCM-enhanced insulation, PCM impregnated drywall and thin PCM layers. The results are compared based on predicted peak reduction and energy savings using two algorithms in EnergyPlus: the PCM and Conductionmore » Finite Difference (CondFD) algorithms.« less

  12. Structure determination from XAFS using high-accuracy measurements of x-ray mass attenuation coefficients of silver, 11 keV-28 keV, and development of an all-energies approach to local dynamical analysis of bond length, revealing variation of effective thermal contributions across the XAFS spectrum.

    PubMed

    Tantau, L J; Chantler, C T; Bourke, J D; Islam, M T; Payne, A T; Rae, N A; Tran, C Q

    2015-07-08

    We use the x-ray extended range technique (XERT) to experimentally determine the mass attenuation coefficient of silver in the x-ray energy range 11 kev-28 kev including the silver K absorption edge. The results are accurate to better than 0.1%, permitting critical tests of atomic and solid state theory. This is one of the most accurate demonstrations of cross-platform accuracy in synchrotron studies thus far. We derive the mass absorption coefficients and the imaginary component of the form factor over this range. We apply conventional XAFS analytic techniques, extended to include error propagation and uncertainty, yielding bond lengths accurate to approximately 0.24% and thermal Debye-Waller parameters accurate to 30%. We then introduce the FDMX technique for accurate analysis of such data across the full XAFS spectrum, built on full-potential theory, yielding a bond length accuracy of order 0.1% and the demonstration that a single Debye parameter is inadequate and inconsistent across the XAFS range. Two effective Debye-Waller parameters are determined: a high-energy value based on the highly-correlated motion of bonded atoms (σ(DW) = 0.1413(21) Å), and an uncorrelated bulk value (σ(DW) = 0.1766(9) Å) in good agreement with that derived from (room-temperature) crystallography.

  13. Energy and Exergy Analysis of Vapour Absorption Refrigeration Cycle—A Review

    NASA Astrophysics Data System (ADS)

    Kanabar, Bhaveshkumar Kantilal; Ramani, Bharatkumar Maganbhai

    2016-07-01

    In recent years, an energy crisis and the energy consumption have become global problems which restrict the sustainable growth. In these scenarios the scientific energy recovery and the utilization of various kinds of waste heat become very important. The waste heat can be utilized in many ways and one of the best practices is to use it for vapour absorption refrigeration system. To ensure efficient working of absorption cycle and utilization of optimum heat, exergy is the best tool for analysis. This paper provides the comprehensive picture of research and development of absorption refrigeration technology, practical and theoretical analysis with different arrangements of the cycle.

  14. Multi-attribute criteria applied to electric generation energy system analysis LDRD.

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

    Kuswa, Glenn W.; Tsao, Jeffrey Yeenien; Drennen, Thomas E.

    2005-10-01

    This report began with a Laboratory-Directed Research and Development (LDRD) project to improve Sandia National Laboratories multidisciplinary capabilities in energy systems analysis. The aim is to understand how various electricity generating options can best serve needs in the United States. The initial product is documented in a series of white papers that span a broad range of topics, including the successes and failures of past modeling studies, sustainability, oil dependence, energy security, and nuclear power. Summaries of these projects are included here. These projects have provided a background and discussion framework for the Energy Systems Analysis LDRD team to carrymore » out an inter-comparison of many of the commonly available electric power sources in present use, comparisons of those options, and efforts needed to realize progress towards those options. A computer aid has been developed to compare various options based on cost and other attributes such as technological, social, and policy constraints. The Energy Systems Analysis team has developed a multi-criteria framework that will allow comparison of energy options with a set of metrics that can be used across all technologies. This report discusses several evaluation techniques and introduces the set of criteria developed for this LDRD.« less

  15. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

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

    Han, Huixian; School of Physics, Northwest University, Xi’an, Shaanxi 710069; Li, Anyang

    2014-12-28

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup −1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies upmore » to 12 700 cm{sup −1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.« less

  16. An accurate and reliable method of thermal data analysis in thermal imaging of the anterior knee for use in cryotherapy research.

    PubMed

    Selfe, James; Hardaker, Natalie; Thewlis, Dominic; Karki, Anna

    2006-12-01

    To develop an anatomic marker system (AMS) as an accurate, reliable method of thermal imaging data analysis, for use in cryotherapy research. Investigation of the accuracy of new thermal imaging technique. Hospital orthopedic outpatient department in England. Consecutive sample of 9 patients referred to anterior knee pain clinic. Not applicable. Thermally inert markers were placed at specific anatomic locations, defining an area over the anterior knee of patients with anterior knee pain. A baseline thermal image was taken. Patients underwent a 3-minute thermal washout of the affected knee. Thermal images were collected at a rate of 1 image per minute for a 20-minute re-warming period. A Matlab (version 7.0) program was written to digitize the marker positions and subsequently calculate the mean of the area over the anterior knee. Virtual markers were then defined as 15% distal from the proximal marker, 30% proximal from the distal markers, 15% lateral from the medial marker, and 15% medial from the lateral marker. The virtual markers formed an ellipse, which defined an area representative of the patella shape. Within the ellipse, the mean value of the full pixels determined the mean temperature of this region. Ten raters were recruited to use the program and interrater reliability was investigated. The intraclass correlation coefficient produced coefficients within acceptable bounds, ranging from .82 to .97, indicating adequate interrater reliability. The AMS provides an accurate, reliable method for thermal imaging data analysis and is a reliable tool with which to advance cryotherapy research.

  17. Energy savings opportunity survey. FY85 Energy Engineering Analysis Program. Various locations, Eighth US Army, Korea. Final report

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

    NONE

    1987-03-01

    This study was prepared as part of the Engineering Energy Analysis Program (EEAP). The EEAP is a Department of Defense (DOD) program which was initiated in the late 1970`s in response to a Presidential Order. The program`s primary goal is to reduce energy consumption within the DOD thereby curbing dependence on foreign non-renewable energy sources, notably oil. The Energy Engineering Analysis Program (EEAP) is administrated by the U.S. Army Corps of Engineers through the Huntsville Division located in Huntsville, Alabama. The EEAP program effort in Korea has consisted of two major studies. The first study occured in 1981 and consistedmore » of basewide energy studies. The scope for these studies included looking at entire camps. The second effort under the EEAP program in Korea is this study. The scope of work for this study includes a total of 63 buildings located at 19 different camps throughout Korea from Taegu to the DMZ (see Figure 1). This study is properly known as an Energy Savings Opportunity Survey (ESOS). Since an ESOS is limited to examining individual buildings, energy savings projects are limited to the scale and complexity of the buildings within the study.« less

  18. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

    Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

    Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

  19. Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

    PubMed

    Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

    2017-06-08

    Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

  20. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

    DOE PAGES

    Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

    2017-05-17

    Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

  1. A Simple yet Accurate Method for the Estimation of the Biovolume of Planktonic Microorganisms.

    PubMed

    Saccà, Alessandro

    2016-01-01

    Determining the biomass of microbial plankton is central to the study of fluxes of energy and materials in aquatic ecosystems. This is typically accomplished by applying proper volume-to-carbon conversion factors to group-specific abundances and biovolumes. A critical step in this approach is the accurate estimation of biovolume from two-dimensional (2D) data such as those available through conventional microscopy techniques or flow-through imaging systems. This paper describes a simple yet accurate method for the assessment of the biovolume of planktonic microorganisms, which works with any image analysis system allowing for the measurement of linear distances and the estimation of the cross sectional area of an object from a 2D digital image. The proposed method is based on Archimedes' principle about the relationship between the volume of a sphere and that of a cylinder in which the sphere is inscribed, plus a coefficient of 'unellipticity' introduced here. Validation and careful evaluation of the method are provided using a variety of approaches. The new method proved to be highly precise with all convex shapes characterised by approximate rotational symmetry, and combining it with an existing method specific for highly concave or branched shapes allows covering the great majority of cases with good reliability. Thanks to its accuracy, consistency, and low resources demand, the new method can conveniently be used in substitution of any extant method designed for convex shapes, and can readily be coupled with automated cell imaging technologies, including state-of-the-art flow-through imaging devices.

  2. A Simple yet Accurate Method for the Estimation of the Biovolume of Planktonic Microorganisms

    PubMed Central

    2016-01-01

    Determining the biomass of microbial plankton is central to the study of fluxes of energy and materials in aquatic ecosystems. This is typically accomplished by applying proper volume-to-carbon conversion factors to group-specific abundances and biovolumes. A critical step in this approach is the accurate estimation of biovolume from two-dimensional (2D) data such as those available through conventional microscopy techniques or flow-through imaging systems. This paper describes a simple yet accurate method for the assessment of the biovolume of planktonic microorganisms, which works with any image analysis system allowing for the measurement of linear distances and the estimation of the cross sectional area of an object from a 2D digital image. The proposed method is based on Archimedes’ principle about the relationship between the volume of a sphere and that of a cylinder in which the sphere is inscribed, plus a coefficient of ‘unellipticity’ introduced here. Validation and careful evaluation of the method are provided using a variety of approaches. The new method proved to be highly precise with all convex shapes characterised by approximate rotational symmetry, and combining it with an existing method specific for highly concave or branched shapes allows covering the great majority of cases with good reliability. Thanks to its accuracy, consistency, and low resources demand, the new method can conveniently be used in substitution of any extant method designed for convex shapes, and can readily be coupled with automated cell imaging technologies, including state-of-the-art flow-through imaging devices. PMID:27195667

  3. Nutritional status in sick children and adolescents is not accurately reflected by BMI-SDS.

    PubMed

    Fusch, Gerhard; Raja, Preeya; Dung, Nguyen Quang; Karaolis-Danckert, Nadina; Barr, Ronald; Fusch, Christoph

    2013-01-01

    Nutritional status provides helpful information of disease severity and treatment effectiveness. Body mass index standard deviation scores (BMI-SDS) provide an approximation of body composition and thus are frequently used to classify nutritional status of sick children and adolescents. However, the accuracy of estimating body composition in this population using BMI-SDS has not been assessed. Thus, this study aims to evaluate the accuracy of nutritional status classification in sick infants and adolescents using BMI-SDS, upon comparison to classification using percentage body fat (%BF) reference charts. BMI-SDS was calculated from anthropometric measurements and %BF was measured using dual-energy x-ray absorptiometry (DXA) for 393 sick children and adolescents (5 months-18 years). Subjects were classified by nutritional status (underweight, normal weight, overweight, and obese), using 2 methods: (1) BMI-SDS, based on age- and gender-specific percentiles, and (2) %BF reference charts (standard). Linear regression and a correlation analysis were conducted to compare agreement between both methods of nutritional status classification. %BF reference value comparisons were also made between 3 independent sources based on German, Canadian, and American study populations. Correlation between nutritional status classification by BMI-SDS and %BF agreed moderately (r (2) = 0.75, 0.76 in boys and girls, respectively). The misclassification of nutritional status in sick children and adolescents using BMI-SDS was 27% when using German %BF references. Similar rates observed when using Canadian and American %BF references (24% and 23%, respectively). Using BMI-SDS to determine nutritional status in a sick population is not considered an appropriate clinical tool for identifying individual underweight or overweight children or adolescents. However, BMI-SDS may be appropriate for longitudinal measurements or for screening purposes in large field studies. When accurate nutritional

  4. Respiratory-phase domain analysis of heart rate variability can accurately estimate cardiac vagal activity during a mental arithmetic task.

    PubMed

    Kotani, Kiyoshi; Takamasu, Kiyoshi; Tachibana, Makoto

    2007-01-01

    The objectives of this paper were to present a method to extract the amplitude of RSA in the respiratory-phase domain, to compare that with subjective or objective indices of the MWL (mental workload), and to compare that with a conventional frequency analysis in terms of its accuracy during a mental arithmetic task. HRV (heart rate variability), ILV (instantaneous lung volume), and motion of the throat were measured under a mental arithmetic experiment and subjective and objective indices were also obtained. The amplitude of RSA was extracted in the respiratory-phase domain, and its correlation with the load level was compared with the results of the frequency domain analysis, which is the standard analysis of the HRV. The subjective and objective indices decreased as the load level increased, showing that the experimental protocol was appropriate. Then, the amplitude of RSA in the respiratory-phase domain also decreased with the increase in the load level. The results of the correlation analysis showed that the respiratory-phase domain analysis has higher negative correlations, -0.84 and -0.82, with the load level as determined by simple correlation and rank correlation, respectively, than does frequency analysis, for which the correlations were found to be -0.54 and -0.63, respectively. In addition, it was demonstrated that the proposed method could be applied to the short-term extraction of RSA amplitude. We proposed a simple and effective method to extract the amplitude of the respiratory sinus arrhythmia (RSA) in the respiratory-phase domain and the results show that this method can estimate cardiac vagal activity more accurately than frequency analysis.

  5. Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies.

    PubMed

    Beste, A; Harrison, R J; Yanai, T

    2006-08-21

    Chemists are mainly interested in energy differences. In contrast, most quantum chemical methods yield the total energy which is a large number compared to the difference and has therefore to be computed to a higher relative precision than would be necessary for the difference alone. Hence, it is desirable to compute energy differences directly, thereby avoiding the precision problem. Whenever it is possible to find a parameter which transforms smoothly from an initial to a final state, the energy difference can be obtained by integrating the energy derivative with respect to that parameter (cf. thermodynamic integration or adiabatic connection methods). If the dependence on the parameter is predominantly linear, accurate results can be obtained by single-point integration. In density functional theory and Hartree-Fock, we applied the formalism to ionization potentials, excitation energies, and chemical bond breaking. Example calculations for ionization potentials and excitation energies showed that accurate results could be obtained with a linear estimate. For breaking bonds, we introduce a nongeometrical parameter which gradually turns the interaction between two fragments of a molecule on. The interaction changes the potentials used to determine the orbitals as well as the constraint on the orbitals to be orthogonal.

  6. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

    PubMed

    Horn, Paul R; Head-Gordon, Martin

    2016-02-28

    In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

  7. Accurate analysis of parabens in human urine using isotope-dilution ultrahigh-performance liquid chromatography-high resolution mass spectrometry.

    PubMed

    Zhou, Hui-Ting; Chen, Hsin-Chang; Ding, Wang-Hsien

    2018-02-20

    An analytical method that utilizes isotope-dilution ultrahigh-performance liquid chromatography coupled with hybrid quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS or called UHPLC-HRMS) was developed, and validated to be highly precise and accurate for the detection of nine parabens (methyl-, ethyl-, propyl-, isopropyl-, butyl-, isobutyl-, pentyl-, hexyl-, and benzyl-parabens) in human urine samples. After sample preparation by ultrasound-assisted emulsification microextraction (USAEME), the extract was directly injected into UHPLC-HRMS. By using negative electrospray ionization in the multiple reaction monitoring (MRM) mode and measuring the peak area ratios of both the natural and the labeled-analogues in the samples and calibration standards, the target analytes could be accurately identified and quantified. Another use for the labeled-analogues was to correct for systematic errors associated with the analysis, such as the matrix effect and other variations. The limits of quantitation (LOQs) were ranging from 0.3 to 0.6 ng/mL. High precisions for both repeatability and reproducibility were obtained ranging from 1 to 8%. High trueness (mean extraction recovery, or called accuracy) ranged from 93 to 107% on two concentration levels. According to preliminary results, the total concentrations of four most detected parabens (methyl-, ethyl-, propyl- and butyl-) ranged from 0.5 to 79.1 ng/mL in male urine samples, and from 17 to 237 ng/mL in female urine samples. Interestingly, two infrequently detected pentyl- and hexyl-parabens were found in one of the male samples in this study. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Assessment of Uncertainty in the Determination of Activation Energy for Polymeric Materials

    NASA Technical Reports Server (NTRS)

    Darby, Stephania P.; Landrum, D. Brian; Coleman, Hugh W.

    1998-01-01

    An assessment of the experimental uncertainty in obtaining the kinetic activation energy from thermogravimetric analysis (TGA) data is presented. A neat phenolic resin, Borden SC1O08, was heated at three heating rates to obtain weight loss vs temperature data. Activation energy was calculated by two methods: the traditional Flynn and Wall method based on the slope of log(q) versus 1/T, and a modification of this method where the ordinate and abscissa are reversed in the linear regression. The modified method produced a more accurate curve fit of the data, was more sensitive to data nonlinearity, and gave a value of activation energy 75 percent greater than the original method. An uncertainty analysis using the modified method yielded a 60 percent uncertainty in the average activation energy. Based on this result, the activation energy for a carbon-phenolic material was doubled and used to calculate the ablation rate In a typical solid rocket environment. Doubling the activation energy increased surface recession by 3 percent. Current TGA data reduction techniques that use the traditional Flynn and Wall approach to calculate activation energy should be changed to the modified method.

  9. Experimental Energy Levels and Partition Function of the 12C2 Molecule

    NASA Astrophysics Data System (ADS)

    Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-06-01

    The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1. This well-determined energy difference should facilitate observations of singlet-triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.

  10. State Clean Energy Policies Analysis (SCEPA): State Tax Incentives

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

    Lantz, E.; Doris, E.

    As a policy tool, state tax incentives can be structured to help states meet clean energy goals. Policymakers often use state tax incentives in concert with state and federal policies to support renewable energy deployment or reduce market barriers. This analysis used case studies of four states to assess the contributions of state tax incentives to the development of renewable energy markets. State tax incentives that are appropriately paired with complementary state and federal policies generally provide viable mechanisms to support renewable energy deployment. However, challenges to successful implementation of state tax incentives include serving project owners with limited statemore » tax liability, assessing appropriate incentive levels, and differentiating levels of incentives for technologies with different costs. Additionally, state tax incentives may result in moderately higher federal tax burdens. These challenges notwithstanding, state tax incentives that consider certain policy design characteristics can support renewable energy markets and state clean energy goals.The scale of their impact though is directly related to the degree to which they support the renewable energy markets for targeted sectors and technologies. This report highlights important policy design considerations for policymakers using state tax incentives to meet clean energy goals.« less

  11. Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    PubMed Central

    Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

    2011-01-01

    The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

  12. Analysis of Final Energy Consumption Patterns in 10 Arab Countries

    NASA Astrophysics Data System (ADS)

    Al-Hinti, I.; Al-Ghandoor, A.

    2009-08-01

    This study presents an analysis of the energy consumption patterns in 10 Arab countries: Saudi Arabia, Kuwait, United Arab Emirates (UAE), Syria, Lebanon, Jordan, Egypt, Libya, Tunisia, and Algeria. Commonalities and variations between these countries are discussed and explained through key economic and energy indicators, and the relationship between the overall final energy consumption per capita and the GDP per capita is examined. The distribution of the final energy consumption across different sectors is also analysed, and the patterns of consumption in the industrial, transportation, and residential sectors are discussed with focus on the types of energy consumed, and the main drivers of this consumption. The findings and the conclusions of this study are believed to be beneficial to the national energy policy planners in identifying possible strengths, weaknesses, and areas of emphasis and improvement in their strategic energy plans.

  13. Energy Analysis Research Staff | Energy Analysis | NREL

    Science.gov Websites

    303-275-3725 Augustine, Chad Researcher V-Systems Engineering Chad.Augustine@nrel.gov 303-384-7382 Researcher IV-Model Engineering Clayton.Barrows@nrel.gov 303-275-3921 Beiter, Philipp Energy Markets and Engineering Gregory.Brinkman@nrel.gov 303-384-7390 Brodt-Giles, Deborah Group Manager III-Data Science

  14. SEADS 3.0 Sectoral Energy/Employment Analysis and Data System

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

    Roop, Joseph M.; Anderson, David A.; Schultz, Robert W.

    2007-12-17

    SEADS 3.0, the Sectoral Energy/Employment Analysis and Data System, is a revision and upgrading of SEADS--PC, a software package designed for the analysis of policy that could be described by modifying final demands of consumer, businesses, or governments (Roop, et al., 1995). If a question can be formulated so that implications can be translated into changes in final demands for goods and services, then SEADS 3.0 provides a quick and easy tool to assess preliminary impacts. And SEADS 3.0 should be considered just that: a quick and easy way to get preliminary results. Often a thorough answer, even to suchmore » a simple question as, “What would be the effect on U. S. energy use and employment if the Federal Government doubled R&D expenditures?” requires a more sophisticated analytical framework than the input-output structure embedded in SEADS 3.0. This tool uses a static, input-output model to assess the impacts of changes in final demands on first industry output, then employment and energy use. The employment and energy impacts are derived by multiplying the industry outputs (derived from the changed final demands) by industry-specific energy and employment coefficients. The tool also allows for the specification of regional or state employment impacts, though this option is not available for energy impacts.« less

  15. Research and Analysis on Energy Consumption Features of Civil Airports

    NASA Astrophysics Data System (ADS)

    Li, Bo; Zhang, Wen; Wang, Jianping; Xu, Junku; Su, Jixiang

    2017-11-01

    Civil aviation is an important part of China’s transportation system, and also the fastest-growing field of comprehensive transportation. Airports, as a key infrastructure of the air transportation system, are the junctions of air and ground transportation. Large airports are generally comprehensive transportation hubs that integrate various modes of transportation, serving as important functional zones of cities. Compared with other transportation hubs, airports cover a wide area, with plenty of functional sections, complex systems and strong specialization, while airport buildings represented by terminals have exhibited characteristics of large space, massive energy consumption, high requirement for safety and comfort, as well as concentrated and rapidly changing passenger flows. Through research and analysis on energy consumption features of civil airports, and analysis on energy consumption features of airports with different sizes or in different climate regions, this article has drawn conclusions therefrom.

  16. IUTAM Symposium on Statistical Energy Analysis, 8-11 July 1997, Programme

    DTIC Science & Technology

    1997-01-01

    distribution is unlimited 12b. DISTRIBUTION CODE 13. ABSTRACT (Maximum200 words) This was the first international scientific gathering devoted...energy flow, continuum dynamics, vibrational energy, statistical energy analysis (SEA) 15. NUMBER OF PAGES 16. PRICE CODE INSECURITY... correlation v=V(ɘ ’• • determination of the correlation n^, =11^, (<?). When harmonic motion and time-average are considered, the following I

  17. Accurate wavelengths for X-ray spectroscopy and the NIST hydrogen-like ion database

    NASA Astrophysics Data System (ADS)

    Kotochigova, S. A.; Kirby, K. P.; Brickhouse, N. S.; Mohr, P. J.; Tupitsyn, I. I.

    2005-06-01

    We have developed an ab initio multi-configuration Dirac-Fock-Sturm method for the precise calculation of X-ray emission spectra, including energies, transition wavelengths and transition probabilities. The calculations are based on non-orthogonal basis sets, generated by solving the Dirac-Fock and Dirac-Fock-Sturm equations. Inclusion of Sturm functions into the basis set provides an efficient description of correlation effects in highly charged ions and fast convergence of the configuration interaction procedure. A second part of our study is devoted to developing a theoretical procedure and creating an interactive database to generate energies and transition frequencies for hydrogen-like ions. This procedure is highly accurate and based on current knowledge of the relevant theory, which includes relativistic, quantum electrodynamic, recoil, and nuclear size effects.

  18. Energy Cascade Analysis: from Subscale Eddies to Mean Flow

    NASA Astrophysics Data System (ADS)

    Cheikh, Mohamad Ibrahim; Wonnell, Louis; Chen, James

    2017-11-01

    Understanding the energy transfer between eddies and mean flow can provide insights into the energy cascade process. Much work has been done to investigate the energy cascade at the level of the smallest eddies using different numerical techniques derived from the Navier-Stokes equations. These methodologies, however, prove to be computationally inefficient when producing energy spectra for a wide range of length scales. In this regard, Morphing Continuum Theory (MCT) resolves the length-scales issues by assuming the fluid continuum to be composed of inner structures that play the role of subscale eddies. The current study show- cases the capabilities of MCT in capturing the dynamics of energy cascade at the level of subscale eddies, through a supersonic turbulent flow of Mach 2.93 over an 8× compression ramp. Analysis of the results using statistical averaging procedure shows the existence of a statistical coupling of the internal and translational kinetic energy fluctuations with the corresponding rotational kinetic energy of the subscale eddies, indicating a multiscale transfer of energy. The results show that MCT gives a new characterization of the energy cascade within compressible turbulence without the use of excessive computational resources. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

  19. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

    PubMed

    Wang, Jia-Nan; Jin, Jun-Ling; Geng, Yun; Sun, Shi-Ling; Xu, Hong-Liang; Lu, Ying-Hua; Su, Zhong-Min

    2013-03-15

    Recently, the extreme learning machine neural network (ELMNN) as a valid computing method has been proposed to predict the nonlinear optical property successfully (Wang et al., J. Comput. Chem. 2012, 33, 231). In this work, first, we follow this line of work to predict the electronic excitation energies using the ELMNN method. Significantly, the root mean square deviation of the predicted electronic excitation energies of 90 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives between the predicted and experimental values has been reduced to 0.13 eV. Second, four groups of molecule descriptors are considered when building the computing models. The results show that the quantum chemical descriptions have the closest intrinsic relation with the electronic excitation energy values. Finally, a user-friendly web server (EEEBPre: Prediction of electronic excitation energies for BODIPY dyes), which is freely accessible to public at the web site: http://202.198.129.218, has been built for prediction. This web server can return the predicted electronic excitation energy values of BODIPY dyes that are high consistent with the experimental values. We hope that this web server would be helpful to theoretical and experimental chemists in related research. Copyright © 2012 Wiley Periodicals, Inc.

  20. Accurate SHAPE-directed RNA secondary structure modeling, including pseudoknots.

    PubMed

    Hajdin, Christine E; Bellaousov, Stanislav; Huggins, Wayne; Leonard, Christopher W; Mathews, David H; Weeks, Kevin M

    2013-04-02

    A pseudoknot forms in an RNA when nucleotides in a loop pair with a region outside the helices that close the loop. Pseudoknots occur relatively rarely in RNA but are highly overrepresented in functionally critical motifs in large catalytic RNAs, in riboswitches, and in regulatory elements of viruses. Pseudoknots are usually excluded from RNA structure prediction algorithms. When included, these pairings are difficult to model accurately, especially in large RNAs, because allowing this structure dramatically increases the number of possible incorrect folds and because it is difficult to search the fold space for an optimal structure. We have developed a concise secondary structure modeling approach that combines SHAPE (selective 2'-hydroxyl acylation analyzed by primer extension) experimental chemical probing information and a simple, but robust, energy model for the entropic cost of single pseudoknot formation. Structures are predicted with iterative refinement, using a dynamic programming algorithm. This melded experimental and thermodynamic energy function predicted the secondary structures and the pseudoknots for a set of 21 challenging RNAs of known structure ranging in size from 34 to 530 nt. On average, 93% of known base pairs were predicted, and all pseudoknots in well-folded RNAs were identified.