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.

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

Exploring a potential energy surface by machine learning for characterizing atomic transport

NASA Astrophysics Data System (ADS)

Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

2018-03-01

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Synthesis method for ultrananocrystalline diamond in powder employing a coaxial arc plasma gun

NASA Astrophysics Data System (ADS)

Naragino, Hiroshi; Tominaga, Aki; Hanada, Kenji; Yoshitake, Tsuyoshi

2015-07-01

A new method that enables us to synthesize ultrananocrystalline diamond (UNCD) in powder is proposed. Highly energetic carbon species ejected from a graphite cathode of a coaxial arc plasma gun were provided on a quartz plate at a high density by repeated arc discharge in a compact vacuum chamber, and resultant films automatically peeled from the plate were aggregated and powdered. The grain size was easily controlled from 2.4 to 15.0 nm by changing the arc discharge energy. It was experimentally demonstrated that the proposed method is a new and promising method that enables us to synthesize UNCD in powder easily and controllably.

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

NASA Astrophysics Data System (ADS)

Sherborne, Bradley; Shanmugasundaram, Veerabahu; Cheng, Alan C.; Christ, Clara D.; DesJarlais, Renee L.; Duca, Jose S.; Lewis, Richard A.; Loughney, Deborah A.; Manas, Eric S.; McGaughey, Georgia B.; Peishoff, Catherine E.; van Vlijmen, Herman

2016-12-01

In May and August, 2016, several pharmaceutical companies convened to discuss and compare experiences with Free Energy Perturbation (FEP). This unusual synchronization of interest was prompted by Schrödinger's FEP+ implementation and offered the opportunity to share fresh studies with FEP and enable broader discussions on the topic. This article summarizes key conclusions of the meetings, including a path forward of actions for this group to aid the accelerated evaluation, application and development of free energy and related quantitative, structure-based design methods.

Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion

DOE PAGES

Newhouse, P. F.; Guevarra, D.; Umehara, M.; ...

2018-01-01

Energy technologies are enabled by materials innovations, requiring efficient methods to search high dimensional parameter spaces, such as multi-element alloying for enhancing solar fuels photoanodes.

Apparatus and method for transient thermal infrared emission spectrometry

DOEpatents

McClelland, John F.; Jones, Roger W.

1991-12-24

A method and apparatus for enabling analysis of a solid material (16, 42) by applying energy from an energy source (20, 70) top a surface region of the solid material sufficient to cause transient heating in a thin surface layer portion of the solid material (16, 42) so as to enable transient thermal emission of infrared radiation from the thin surface layer portion, and by detecting with a spectrometer/detector (28, 58) substantially only the transient thermal emission of infrared radiation from the thin surface layer portion of the solid material. The detected transient thermal emission of infrared radiation is sufficiently free of self-absorption by the solid material of emitted infrared radiation, so as to be indicative of characteristics relating to molecular composition of the solid material.

Compact fusion energy based on the spherical tokamak

NASA Astrophysics Data System (ADS)

Sykes, A.; Costley, A. E.; Windsor, C. G.; Asunta, O.; Brittles, G.; Buxton, P.; Chuyanov, V.; Connor, J. W.; Gryaznevich, M. P.; Huang, B.; Hugill, J.; Kukushkin, A.; Kingham, D.; Langtry, A. V.; McNamara, S.; Morgan, J. G.; Noonan, P.; Ross, J. S. H.; Shevchenko, V.; Slade, R.; Smith, G.

2018-01-01

Tokamak Energy Ltd, UK, is developing spherical tokamaks using high temperature superconductor magnets as a possible route to fusion power using relatively small devices. We present an overview of the development programme including details of the enabling technologies, the key modelling methods and results, and the remaining challenges on the path to compact fusion.

Construction, classification and parametrization of complex Hadamard matrices

NASA Astrophysics Data System (ADS)

Szöllősi, Ferenc

To improve the design of nuclear systems, high-fidelity neutron fluxes are required. Leadership-class machines provide platforms on which very large problems can be solved. Computing such fluxes efficiently requires numerical methods with good convergence properties and algorithms that can scale to hundreds of thousands of cores. Many 3-D deterministic transport codes are decomposable in space and angle only, limiting them to tens of thousands of cores. Most codes rely on methods such as Gauss Seidel for fixed source problems and power iteration for eigenvalue problems, which can be slow to converge for challenging problems like those with highly scattering materials or high dominance ratios. Three methods have been added to the 3-D SN transport code Denovo that are designed to improve convergence and enable the full use of cutting-edge computers. The first is a multigroup Krylov solver that converges more quickly than Gauss Seidel and parallelizes the code in energy such that Denovo can use hundreds of thousand of cores effectively. The second is Rayleigh quotient iteration (RQI), an old method applied in a new context. This eigenvalue solver finds the dominant eigenvalue in a mathematically optimal way and should converge in fewer iterations than power iteration. RQI creates energy-block-dense equations that the new Krylov solver treats efficiently. However, RQI can have convergence problems because it creates poorly conditioned systems. This can be overcome with preconditioning. The third method is a multigrid-in-energy preconditioner. The preconditioner takes advantage of the new energy decomposition because the grids are in energy rather than space or angle. The preconditioner greatly reduces iteration count for many problem types and scales well in energy. It also allows RQI to be successful for problems it could not solve otherwise. The methods added to Denovo accomplish the goals of this work. They converge in fewer iterations than traditional methods and enable the use of hundreds of thousands of cores. Each method can be used individually, with the multigroup Krylov solver and multigrid-in-energy preconditioner being particularly successful on their own. The largest benefit, though, comes from using these methods in concert.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources.

PubMed

Ganem, Joseph; Bowman, Steven R

2013-11-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources

NASA Astrophysics Data System (ADS)

Ganem, Joseph; Bowman, Steven R.

2013-11-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources

PubMed Central

2013-01-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence. PMID:24180684

Validating a Coarse-Grained Potential Energy Function through Protein Loop Modelling

PubMed Central

MacDonald, James T.; Kelley, Lawrence A.; Freemont, Paul S.

2013-01-01

Coarse-grained (CG) methods for sampling protein conformational space have the potential to increase computational efficiency by reducing the degrees of freedom. The gain in computational efficiency of CG methods often comes at the expense of non-protein like local conformational features. This could cause problems when transitioning to full atom models in a hierarchical framework. Here, a CG potential energy function was validated by applying it to the problem of loop prediction. A novel method to sample the conformational space of backbone atoms was benchmarked using a standard test set consisting of 351 distinct loops. This method used a sequence-independent CG potential energy function representing the protein using -carbon positions only and sampling conformations with a Monte Carlo simulated annealing based protocol. Backbone atoms were added using a method previously described and then gradient minimised in the Rosetta force field. Despite the CG potential energy function being sequence-independent, the method performed similarly to methods that explicitly use either fragments of known protein backbones with similar sequences or residue-specific /-maps to restrict the search space. The method was also able to predict with sub-Angstrom accuracy two out of seven loops from recently solved crystal structures of proteins with low sequence and structure similarity to previously deposited structures in the PDB. The ability to sample realistic loop conformations directly from a potential energy function enables the incorporation of additional geometric restraints and the use of more advanced sampling methods in a way that is not possible to do easily with fragment replacement methods and also enable multi-scale simulations for protein design and protein structure prediction. These restraints could be derived from experimental data or could be design restraints in the case of computational protein design. C++ source code is available for download from http://www.sbg.bio.ic.ac.uk/phyre2/PD2/. PMID:23824634

Algorithm-enabled partial-angular-scan configurations for dual-energy CT.

PubMed

Chen, Buxin; Zhang, Zheng; Xia, Dan; Sidky, Emil Y; Pan, Xiaochuan

2018-05-01

We seek to investigate an optimization-based one-step method for image reconstruction that explicitly compensates for nonlinear spectral response (i.e., the beam-hardening effect) in dual-energy CT, to investigate the feasibility of the one-step method for enabling two dual-energy partial-angular-scan configurations, referred to as the short- and half-scan configurations, on standard CT scanners without involving additional hardware, and to investigate the potential of the short- and half-scan configurations in reducing imaging dose and scan time in a single-kVp-switch full-scan configuration in which two full rotations are made for collection of dual-energy data. We use the one-step method to reconstruct images directly from dual-energy data through solving a nonconvex optimization program that specifies the images to be reconstructed in dual-energy CT. Dual-energy full-scan data are generated from numerical phantoms and collected from physical phantoms with the standard single-kVp-switch full-scan configuration, whereas dual-energy short- and half-scan data are extracted from the corresponding full-scan data. Besides visual inspection and profile-plot comparison, the reconstructed images are analyzed also in quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation. Following the performance of a computer-simulation study to verify that the one-step method can reconstruct numerically accurately basis and monochromatic images of numerical phantoms, we reconstruct basis and monochromatic images by using the one-step method from real data of physical phantoms collected with the full-, short-, and half-scan configurations. Subjective inspection based upon visualization and profile-plot comparison reveals that monochromatic images, which are used often in practical applications, reconstructed from the full-, short-, and half-scan data are largely visually comparable except for some differences in texture details. Moreover, quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation indicate that the short- and half-scan configurations yield results in close agreement with the ground-truth information and that of the full-scan configuration. The one-step method considered can compensate effectively for the nonlinear spectral response in full- and partial-angular-scan dual-energy CT. It can be exploited for enabling partial-angular-scan configurations on standard CT scanner without involving additional hardware. Visual inspection and quantitative studies reveal that, with the one-step method, partial-angular-scan configurations considered can perform at a level comparable to that of the full-scan configuration, thus suggesting the potential of the two partial-angular-scan configurations in reducing imaging dose and scan time in the standard single-kVp-switch full-scan CT in which two full rotations are performed. The work also yields insights into the investigation and design of other nonstandard scan configurations of potential practical significance in dual-energy CT. © 2018 American Association of Physicists in Medicine.

Load Disaggregation Technologies: Real World and Laboratory Performance

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

Mayhorn, Ebony T.; Sullivan, Greg P.; Petersen, Joseph M.

Low cost interval metering and communication technology improvements over the past ten years have enabled the maturity of load disaggregation (or non-intrusive load monitoring) technologies to better estimate and report energy consumption of individual end-use loads. With the appropriate performance characteristics, these technologies have the potential to enable many utility and customer facing applications such as billing transparency, itemized demand and energy consumption, appliance diagnostics, commissioning, energy efficiency savings verification, load shape research, and demand response measurement. However, there has been much skepticism concerning the ability of load disaggregation products to accurately identify and estimate energy consumption of end-uses; whichmore » has hindered wide-spread market adoption. A contributing factor is that common test methods and metrics are not available to evaluate performance without having to perform large scale field demonstrations and pilots, which can be costly when developing such products. Without common and cost-effective methods of evaluation, more developed disaggregation technologies will continue to be slow to market and potential users will remain uncertain about their capabilities. This paper reviews recent field studies and laboratory tests of disaggregation technologies. Several factors are identified that are important to consider in test protocols, so that the results reflect real world performance. Potential metrics are examined to highlight their effectiveness in quantifying disaggregation performance. This analysis is then used to suggest performance metrics that are meaningful and of value to potential users and that will enable researchers/developers to identify beneficial ways to improve their technologies.« less

Brain MRI Tumor Detection using Active Contour Model and Local Image Fitting Energy

NASA Astrophysics Data System (ADS)

Nabizadeh, Nooshin; John, Nigel

2014-03-01

Automatic abnormality detection in Magnetic Resonance Imaging (MRI) is an important issue in many diagnostic and therapeutic applications. Here an automatic brain tumor detection method is introduced that uses T1-weighted images and K. Zhang et. al.'s active contour model driven by local image fitting (LIF) energy. Local image fitting energy obtains the local image information, which enables the algorithm to segment images with intensity inhomogeneities. Advantage of this method is that the LIF energy functional has less computational complexity than the local binary fitting (LBF) energy functional; moreover, it maintains the sub-pixel accuracy and boundary regularization properties. In Zhang's algorithm, a new level set method based on Gaussian filtering is used to implement the variational formulation, which is not only vigorous to prevent the energy functional from being trapped into local minimum, but also effective in keeping the level set function regular. Experiments show that the proposed method achieves high accuracy brain tumor segmentation results.

A sensor data format incorporating battery charge information for smartphone-based mHealth applications

NASA Astrophysics Data System (ADS)

Escobar, Rodrigo; Akopian, David; Boppana, Rajendra

2015-03-01

Remote health monitoring systems involve energy-constrained devices, such as sensors and mobile gateways. Current data formats for communication of health data, such as DICOM and HL7, were not designed for multi-sensor applications or to enable the management of power-constrained devices in health monitoring processes. In this paper, a data format suitable for collection of multiple sensor data, including readings and other operational parameters is presented. By using the data format, the system management can assess energy consumptions and plan realistic monitoring scenarios. The proposed data format not only outperforms other known data formats in terms of readability, flexibility, interoperability and validation of compliant documents, but also enables energy assessment capability for realistic data collection scenarios and maintains or even reduces the overhead introduced due to formatting. Additionally, we provide analytical methods to estimate incremental energy consumption by various sensors and experiments to measure the actual battery drain on smartphones.

Voltage tunability of thermal conductivity in ferroelectric materials

DOEpatents

Ihlefeld, Jon; Hopkins, Patrick Edward

2016-02-09

A method to control thermal energy transport uses mobile coherent interfaces in nanoscale ferroelectric films to scatter phonons. The thermal conductivity can be actively tuned, simply by applying an electrical potential across the ferroelectric material and thereby altering the density of these coherent boundaries to directly impact thermal transport at room temperature and above. The invention eliminates the necessity of using moving components or poor efficiency methods to control heat transfer, enabling a means of thermal energy control at the micro- and nano-scales.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.

PubMed

Harris, Frank E

2016-05-28

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance rij. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

Battery Energy Storage State-of-Charge Forecasting: Models, Optimization, and Accuracy

DOE PAGES

Rosewater, David; Ferreira, Summer; Schoenwald, David; ...

2018-01-25

Battery energy storage systems (BESS) are a critical technology for integrating high penetration renewable power on an intelligent electrical grid. As limited energy restricts the steady-state operational state-of-charge (SoC) of storage systems, SoC forecasting models are used to determine feasible charge and discharge schedules that supply grid services. Smart grid controllers use SoC forecasts to optimize BESS schedules to make grid operation more efficient and resilient. This study presents three advances in BESS state-of-charge forecasting. First, two forecasting models are reformulated to be conducive to parameter optimization. Second, a new method for selecting optimal parameter values based on operational datamore » is presented. Last, a new framework for quantifying model accuracy is developed that enables a comparison between models, systems, and parameter selection methods. The accuracies achieved by both models, on two example battery systems, with each method of parameter selection are then compared in detail. The results of this analysis suggest variation in the suitability of these models for different battery types and applications. Finally, the proposed model formulations, optimization methods, and accuracy assessment framework can be used to improve the accuracy of SoC forecasts enabling better control over BESS charge/discharge schedules.« less

Battery Energy Storage State-of-Charge Forecasting: Models, Optimization, and Accuracy

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

Rosewater, David; Ferreira, Summer; Schoenwald, David

Battery energy storage systems (BESS) are a critical technology for integrating high penetration renewable power on an intelligent electrical grid. As limited energy restricts the steady-state operational state-of-charge (SoC) of storage systems, SoC forecasting models are used to determine feasible charge and discharge schedules that supply grid services. Smart grid controllers use SoC forecasts to optimize BESS schedules to make grid operation more efficient and resilient. This study presents three advances in BESS state-of-charge forecasting. First, two forecasting models are reformulated to be conducive to parameter optimization. Second, a new method for selecting optimal parameter values based on operational datamore » is presented. Last, a new framework for quantifying model accuracy is developed that enables a comparison between models, systems, and parameter selection methods. The accuracies achieved by both models, on two example battery systems, with each method of parameter selection are then compared in detail. The results of this analysis suggest variation in the suitability of these models for different battery types and applications. Finally, the proposed model formulations, optimization methods, and accuracy assessment framework can be used to improve the accuracy of SoC forecasts enabling better control over BESS charge/discharge schedules.« less

Cargo and Container X-Ray Inspection with Intra-Pulse Multi-Energy Method for Material Discrimination

NASA Astrophysics Data System (ADS)

Saverskiy, Aleksandr Y.; Dinca, Dan-Cristian; Rommel, J. Martin

The Intra-Pulse Multi-Energy (IPME) method of material discrimination mitigates main disadvantages of the traditional "interlaced" approach: ambiguity caused by sampling different regions of cargo and reduction of effective scanning speed. A novel concept of creating multi-energy probing pulses using a standing-wave structure allows maintaining a constant energy spectrum while changing the time duration of each sub-pulse and thus enables adaptive cargo inspection. Depending on the cargo density, the dose delivered to the inspected object is optimized for best material discrimination, maximum material penetration, or lowest dose to cargo. A model based on Monte-Carlo simulation and experimental reference points were developed for the optimization of inspection conditions.

Eigenvalue Solvers for Modeling Nuclear Reactors on Leadership Class Machines

DOE PAGES

Slaybaugh, R. N.; Ramirez-Zweiger, M.; Pandya, Tara; ...

2018-02-20

In this paper, three complementary methods have been implemented in the code Denovo that accelerate neutral particle transport calculations with methods that use leadership-class computers fully and effectively: a multigroup block (MG) Krylov solver, a Rayleigh quotient iteration (RQI) eigenvalue solver, and a multigrid in energy (MGE) preconditioner. The MG Krylov solver converges more quickly than Gauss Seidel and enables energy decomposition such that Denovo can scale to hundreds of thousands of cores. RQI should converge in fewer iterations than power iteration (PI) for large and challenging problems. RQI creates shifted systems that would not be tractable without the MGmore » Krylov solver. It also creates ill-conditioned matrices. The MGE preconditioner reduces iteration count significantly when used with RQI and takes advantage of the new energy decomposition such that it can scale efficiently. Each individual method has been described before, but this is the first time they have been demonstrated to work together effectively. The combination of solvers enables the RQI eigenvalue solver to work better than the other available solvers for large reactors problems on leadership-class machines. Using these methods together, RQI converged in fewer iterations and in less time than PI for a full pressurized water reactor core. These solvers also performed better than an Arnoldi eigenvalue solver for a reactor benchmark problem when energy decomposition is needed. The MG Krylov, MGE preconditioner, and RQI solver combination also scales well in energy. Finally, this solver set is a strong choice for very large and challenging problems.« less

Eigenvalue Solvers for Modeling Nuclear Reactors on Leadership Class Machines

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

Slaybaugh, R. N.; Ramirez-Zweiger, M.; Pandya, Tara

In this paper, three complementary methods have been implemented in the code Denovo that accelerate neutral particle transport calculations with methods that use leadership-class computers fully and effectively: a multigroup block (MG) Krylov solver, a Rayleigh quotient iteration (RQI) eigenvalue solver, and a multigrid in energy (MGE) preconditioner. The MG Krylov solver converges more quickly than Gauss Seidel and enables energy decomposition such that Denovo can scale to hundreds of thousands of cores. RQI should converge in fewer iterations than power iteration (PI) for large and challenging problems. RQI creates shifted systems that would not be tractable without the MGmore » Krylov solver. It also creates ill-conditioned matrices. The MGE preconditioner reduces iteration count significantly when used with RQI and takes advantage of the new energy decomposition such that it can scale efficiently. Each individual method has been described before, but this is the first time they have been demonstrated to work together effectively. The combination of solvers enables the RQI eigenvalue solver to work better than the other available solvers for large reactors problems on leadership-class machines. Using these methods together, RQI converged in fewer iterations and in less time than PI for a full pressurized water reactor core. These solvers also performed better than an Arnoldi eigenvalue solver for a reactor benchmark problem when energy decomposition is needed. The MG Krylov, MGE preconditioner, and RQI solver combination also scales well in energy. Finally, this solver set is a strong choice for very large and challenging problems.« less

Uncertainty relations, zero point energy and the linear canonical group

NASA Technical Reports Server (NTRS)

Sudarshan, E. C. G.

1993-01-01

The close relationship between the zero point energy, the uncertainty relations, coherent states, squeezed states, and correlated states for one mode is investigated. This group-theoretic perspective enables the parametrization and identification of their multimode generalization. In particular the generalized Schroedinger-Robertson uncertainty relations are analyzed. An elementary method of determining the canonical structure of the generalized correlated states is presented.

Bubbler: A Novel Ultra-High Power Density Energy Harvesting Method Based on Reverse Electrowetting

PubMed Central

Hsu, Tsung-Hsing; Manakasettharn, Supone; Taylor, J. Ashley; Krupenkin, Tom

2015-01-01

We have proposed and successfully demonstrated a novel approach to direct conversion of mechanical energy into electrical energy using microfluidics. The method combines previously demonstrated reverse electrowetting on dielectric (REWOD) phenomenon with the fast self-oscillating process of bubble growth and collapse. Fast bubble dynamics, used in conjunction with REWOD, provides a possibility to increase the generated power density by over an order of magnitude, as compared to the REWOD alone. This energy conversion approach is particularly well suited for energy harvesting applications and can enable effective coupling to a broad array of mechanical systems including such ubiquitous but difficult to utilize low-frequency energy sources as human and machine motion. The method can be scaled from a single micro cell with 10−6 W output to power cell arrays with a total power output in excess of 10 W. This makes the fabrication of small light-weight energy harvesting devices capable of producing a wide range of power outputs feasible. PMID:26567850

Bubbler: A Novel Ultra-High Power Density Energy Harvesting Method Based on Reverse Electrowetting.

PubMed

Hsu, Tsung-Hsing; Manakasettharn, Supone; Taylor, J Ashley; Krupenkin, Tom

2015-11-16

We have proposed and successfully demonstrated a novel approach to direct conversion of mechanical energy into electrical energy using microfluidics. The method combines previously demonstrated reverse electrowetting on dielectric (REWOD) phenomenon with the fast self-oscillating process of bubble growth and collapse. Fast bubble dynamics, used in conjunction with REWOD, provides a possibility to increase the generated power density by over an order of magnitude, as compared to the REWOD alone. This energy conversion approach is particularly well suited for energy harvesting applications and can enable effective coupling to a broad array of mechanical systems including such ubiquitous but difficult to utilize low-frequency energy sources as human and machine motion. The method can be scaled from a single micro cell with 10(-6) W output to power cell arrays with a total power output in excess of 10 W. This makes the fabrication of small light-weight energy harvesting devices capable of producing a wide range of power outputs feasible.

Free energy reconstruction from steered dynamics without post-processing

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

Athenes, Manuel, E-mail: Manuel.Athenes@cea.f; Condensed Matter and Materials Division, Physics and Life Sciences Directorate, LLNL, Livermore, CA 94551; Marinica, Mihai-Cosmin

2010-09-20

Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable one to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes theorem, we propose a more direct method in which a posterior likelihood function is used both to construct the steered dynamics and to infer the contribution to equilibrium of all the sampled states. The method is implemented with two steering schedules. First, using non-autonomous steering, we calculate the migration barrier of the vacancy in Fe-{alpha}. Second, using an autonomous scheduling related to metadynamics and equivalent to temperature-accelerated molecular dynamics, wemore » accurately reconstruct the two-dimensional free energy landscape of the 38-atom Lennard-Jones cluster as a function of an orientational bond-order parameter and energy, down to the solid-solid structural transition temperature of the cluster and without maximum-likelihood post-processing.« less

Building Energy Modeling and Control Methods for Optimization and Renewables Integration

NASA Astrophysics Data System (ADS)

Burger, Eric M.

This dissertation presents techniques for the numerical modeling and control of building systems, with an emphasis on thermostatically controlled loads. The primary objective of this work is to address technical challenges related to the management of energy use in commercial and residential buildings. This work is motivated by the need to enhance the performance of building systems and by the potential for aggregated loads to perform load following and regulation ancillary services, thereby enabling the further adoption of intermittent renewable energy generation technologies. To increase the generalizability of the techniques, an emphasis is placed on recursive and adaptive methods which minimize the need for customization to specific buildings and applications. The techniques presented in this dissertation can be divided into two general categories: modeling and control. Modeling techniques encompass the processing of data streams from sensors and the training of numerical models. These models enable us to predict the energy use of a building and of sub-systems, such as a heating, ventilation, and air conditioning (HVAC) unit. Specifically, we first present an ensemble learning method for the short-term forecasting of total electricity demand in buildings. As the deployment of intermittent renewable energy resources continues to rise, the generation of accurate building-level electricity demand forecasts will be valuable to both grid operators and building energy management systems. Second, we present a recursive parameter estimation technique for identifying a thermostatically controlled load (TCL) model that is non-linear in the parameters. For TCLs to perform demand response services in real-time markets, online methods for parameter estimation are needed. Third, we develop a piecewise linear thermal model of a residential building and train the model using data collected from a custom-built thermostat. This model is capable of approximating unmodeled dynamics within a building by learning from sensor data. Control techniques encompass the application of optimal control theory, model predictive control, and convex distributed optimization to TCLs. First, we present the alternative control trajectory (ACT) representation, a novel method for the approximate optimization of non-convex discrete systems. This approach enables the optimal control of a population of non-convex agents using distributed convex optimization techniques. Second, we present a distributed convex optimization algorithm for the control of a TCL population. Experimental results demonstrate the application of this algorithm to the problem of renewable energy generation following. This dissertation contributes to the development of intelligent energy management systems for buildings by presenting a suite of novel and adaptable modeling and control techniques. Applications focus on optimizing the performance of building operations and on facilitating the integration of renewable energy resources.

Electrochemical thermodynamic measurement system

DOEpatents

Reynier, Yvan [Meylan, FR; Yazami, Rachid [Los Angeles, CA; Fultz, Brent T [Pasadena, CA

2009-09-29

The present invention provides systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and electrochemical energy storage and conversion systems. Systems and methods of the present invention are configured for simultaneously collecting a suite of measurements characterizing a plurality of interconnected electrochemical and thermodynamic parameters relating to the electrode reaction state of advancement, voltage and temperature. Enhanced sensitivity provided by the present methods and systems combined with measurement conditions that reflect thermodynamically stabilized electrode conditions allow very accurate measurement of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and electrochemical systems, such as the energy, power density, current rate and the cycle life of an electrochemical cell.

Relativistic Spacecraft Propelled by Directed Energy

NASA Astrophysics Data System (ADS)

Kulkarni, Neeraj; Lubin, Philip; Zhang, Qicheng

2018-04-01

Achieving relativistic flight to enable extrasolar exploration is one of the dreams of humanity and the long-term goal of our NASA Starlight program. We derive a relativistic solution for the motion of a spacecraft propelled by radiation pressure from a directed energy (DE) system. Depending on the system parameters, low-mass spacecraft can achieve relativistic speeds, thus enabling interstellar exploration. The diffraction of the DE system plays an important role and limits the maximum speed of the spacecraft. We consider “photon recycling” as a possible method to achieving higher speeds. We also discuss recent claims that our previous work on this topic is incorrect and show that these claims arise from an improper treatment of causality.

Enhancing energy transport in conjugated polymers

NASA Astrophysics Data System (ADS)

Holmes, Russell J.

2018-05-01

The conversion of light into usable chemical energy by plants is enabled by the precise spatial arrangement of light-absorbing photosynthetic systems and associated molecular complexes (1). In organic solar cells, there is also the need to control intermolecular spacing and molecular orientation, as well as thin-film crystallinity and morphology, so as to enable efficient energy migration and photoconversion (2). In an organic solar cell, light absorption creates excitons, tightly bound electron-hole pairs that must be efficiently dissociated into their component charge carriers in order to create an electrical current. Thus, long-range exciton migration must occur from the point of photogeneration to a dissociating site. On page 897 of this issue, Jin et al. (3) report on a conjugated polymer nanofiber system that yields exciton diffusion lengths greater than 200 nm. In comparison, organic solar cells are typically constructed with materials having exciton diffusion lengths one order of magnitude smaller than this value, which limits device thickness and optical absorption. Their approach exploits a sequential synthesis method that enables measurement of this long exciton diffusion length (see the figure).

Textile-Based Electronic Components for Energy Applications: Principles, Problems, and Perspective

PubMed Central

Kaushik, Vishakha; Lee, Jaehong; Hong, Juree; Lee, Seulah; Lee, Sanggeun; Seo, Jungmok; Mahata, Chandreswar; Lee, Taeyoon

2015-01-01

Textile-based electronic components have gained interest in the fields of science and technology. Recent developments in nanotechnology have enabled the integration of electronic components into textiles while retaining desirable characteristics such as flexibility, strength, and conductivity. Various materials were investigated in detail to obtain current conductive textile technology, and the integration of electronic components into these textiles shows great promise for common everyday applications. The harvest and storage of energy in textile electronics is a challenge that requires further attention in order to enable complete adoption of this technology in practical implementations. This review focuses on the various conductive textiles, their methods of preparation, and textile-based electronic components. We also focus on fabrication and the function of textile-based energy harvesting and storage devices, discuss their fundamental limitations, and suggest new areas of study. PMID:28347078

Textile-Based Electronic Components for Energy Applications: Principles, Problems, and Perspective.

PubMed

Kaushik, Vishakha; Lee, Jaehong; Hong, Juree; Lee, Seulah; Lee, Sanggeun; Seo, Jungmok; Mahata, Chandreswar; Lee, Taeyoon

2015-09-07

Textile-based electronic components have gained interest in the fields of science and technology. Recent developments in nanotechnology have enabled the integration of electronic components into textiles while retaining desirable characteristics such as flexibility, strength, and conductivity. Various materials were investigated in detail to obtain current conductive textile technology, and the integration of electronic components into these textiles shows great promise for common everyday applications. The harvest and storage of energy in textile electronics is a challenge that requires further attention in order to enable complete adoption of this technology in practical implementations. This review focuses on the various conductive textiles, their methods of preparation, and textile-based electronic components. We also focus on fabrication and the function of textile-based energy harvesting and storage devices, discuss their fundamental limitations, and suggest new areas of study.

Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

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

Harris, Frank E., E-mail: harris@qtp.ufl.edu

Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r{sub ij}. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validatedmore » by showing that they yield correct results for a large number of integrals published by other investigators.« less

Recent developments in multi-layer flat knitting technology for waste free production of complex shaped 3D-reinforcing structures for composites

NASA Astrophysics Data System (ADS)

Trümper, W.; Lin, H.; Callin, T.; Bollengier, Q.; Cherif, C.; Krzywinski, S.

2016-07-01

Constantly increasing prices for raw materials and energy as well as the current discourse on the reduction of CO2-emissions places a special emphasis on the advantages of lightweight constructions and its resource conserving production methods. Fibre-reinforced composites are already seeing a number of applications in automobile, energy and mechanical engineering. Future applications within the named areas require greater material and energy efficiency and therefore manufacturing methods for textile preforms and lightweight constructions enabling an optimal arrangement of the reinforcing fibres while in the same time limiting waste to a minimum. One manufacturing method for textile reinforced preforms fulfilling quite many of the named requirements is the multilayer weft knitting technology. Multilayer weft knitted fabrics containing straight reinforcing yarns at least in two directions. The arrangement of these yarns is fixed by the loop yarn. Used yarn material in each knitting row is adaptable e. g. according to the load requirements or for the local integration of sensors. Draping properties of these fabrics can be varied within a great range and through this enabling draping of very complex shaped 3D-preforms without wrinkles from just one uncut fabric. The latest developments at ITM are concentrating on the development of a full production chain considering the 3D-CAD geometry, the load analysis, the generation of machine control programs as well as the development of technology and machines to enable the manufacturing of innovative net shape 3D-multilayer weft knitted fabrics such as complex shaped spacer fabrics and tubular fabrics with biaxial reinforcement.

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

PubMed

Nagata, Yuki

2010-02-01

A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

CO{sub 2} Cap-and-Trade: should industry speak up or sign on?

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

Winters, Tobey

2008-05-15

Should the energy community support cap-and-trade and work for a common sense method of regulation? If cap-and-trade can be expected to be a major policy blunder, would the wiser course be to support a carbon tax rather than become enablers to a failure that later may be laid at the door of the energy community? (author)

Multiyear Plan for Validation of EnergyPlus Multi-Zone HVAC System Modeling using ORNL's Flexible Research Platform

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

Im, Piljae; Bhandari, Mahabir S.; New, Joshua Ryan

This document describes the Oak Ridge National Laboratory (ORNL) multiyear experimental plan for validation and uncertainty characterization of whole-building energy simulation for a multi-zone research facility using a traditional rooftop unit (RTU) as a baseline heating, ventilating, and air conditioning (HVAC) system. The project’s overarching objective is to increase the accuracy of energy simulation tools by enabling empirical validation of key inputs and algorithms. Doing so is required to inform the design of increasingly integrated building systems and to enable accountability for performance gaps between design and operation of a building. The project will produce documented data sets that canmore » be used to validate key functionality in different energy simulation tools and to identify errors and inadequate assumptions in simulation engines so that developers can correct them. ASHRAE Standard 140, Method of Test for the Evaluation of Building Energy Analysis Computer Programs (ASHRAE 2004), currently consists primarily of tests to compare different simulation programs with one another. This project will generate sets of measured data to enable empirical validation, incorporate these test data sets in an extended version of Standard 140, and apply these tests to the Department of Energy’s (DOE) EnergyPlus software (EnergyPlus 2016) to initiate the correction of any significant deficiencies. The fitness-for-purpose of the key algorithms in EnergyPlus will be established and demonstrated, and vendors of other simulation programs will be able to demonstrate the validity of their products. The data set will be equally applicable to validation of other simulation engines as well.« less

Automatic Contour Extraction of Facial Organs for Frontal Facial Images with Various Facial Expressions

NASA Astrophysics Data System (ADS)

Kobayashi, Hiroshi; Suzuki, Seiji; Takahashi, Hisanori; Tange, Akira; Kikuchi, Kohki

This study deals with a method to realize automatic contour extraction of facial features such as eyebrows, eyes and mouth for the time-wise frontal face with various facial expressions. Because Snakes which is one of the most famous methods used to extract contours, has several disadvantages, we propose a new method to overcome these issues. We define the elastic contour model in order to hold the contour shape and then determine the elastic energy acquired by the amount of modification of the elastic contour model. Also we utilize the image energy obtained by brightness differences of the control points on the elastic contour model. Applying the dynamic programming method, we determine the contour position where the total value of the elastic energy and the image energy becomes minimum. Employing 1/30s time-wise facial frontal images changing from neutral to one of six typical facial expressions obtained from 20 subjects, we have estimated our method and find it enables high accuracy automatic contour extraction of facial features.

Non-Isothermic Chemical Kinetics in the Undergraduate Laboratory: Arrhenius Parameters from Experiments with Hyperbolic Temperature Variation.

ERIC Educational Resources Information Center

Salvador, F.; And Others

1984-01-01

Describes a method which adapts itself to the characteristics of the kinetics of a chemical reaction in solution, enabling students to determine the Arrhenius parameters with satisfactory accuracy by means of a single non-isothermic experiment. Both activation energy and the preexponential factor values can be obtained by the method. (JN)

A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

PubMed

Sellers, Benjamin D; James, Natalie C; Gobbi, Alberto

2017-06-26

Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods offer an optimal balance in accuracy and performance, we have carried out torsion scan analyses on 62 fragments. We compared nine QM and four MM methods to reference energies calculated at a higher level of theory: CCSD(T)/CBS single point energies (coupled cluster with single, double, and perturbative triple excitations at the complete basis set limit) calculated on optimized geometries using MP2/6-311+G**. The results show that both the more recent MP2.X perturbation method as well as MP2/CBS perform quite well. In addition, combining a Hartree-Fock geometry optimization with a MP2/CBS single point energy calculation offers a fast and accurate compromise when dispersion is not a key energy component. Among MM methods, the OPLS3 force field accurately reproduces CCSD(T)/CBS torsion energies on more test cases than the MMFF94s or Amber12:EHT force fields, which struggle with aryl-amide and aryl-aryl torsions. Using experimental conformations from the Cambridge Structural Database, we highlight three example structures for which OPLS3 significantly overestimates the strain. The energies and conformations presented should enable scientists to estimate the expected error for the methods described and we hope will spur further research into QM and MM methods.

Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method

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

Nakata, Hiroya, E-mail: hiroya.nakata.gt@kyocera.jp; Nishimoto, Yoshio; Fedorov, Dmitri G.

2016-07-28

The analytic second derivative of the energy is developed for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB), enabling simulations of infrared and Raman spectra of large molecular systems. The accuracy of the method is established in comparison to full DFTB without fragmentation for a set of representative systems. The performance of the FMO-DFTB Hessian is discussed for molecular systems containing up to 10 041 atoms. The method is applied to the study of the binding of α-cyclodextrin to polyethylene glycol, and the calculated IR spectrum of an epoxy amine oligomer reproduces experiment reasonably well.

Burst-mode optical label processor with ultralow power consumption.

PubMed

Ibrahim, Salah; Nakahara, Tatsushi; Ishikawa, Hiroshi; Takahashi, Ryo

2016-04-04

A novel label processor subsystem for 100-Gbps (25-Gbps × 4λs) burst-mode optical packets is developed, in which a highly energy-efficient method is pursued for extracting and interfacing the ultrafast packet-label to a CMOS-based processor where label recognition takes place. The method involves performing serial-to-parallel conversion for the label bits on a bit-by-bit basis by using an optoelectronic converter that is operated with a set of optical triggers generated in a burst-mode manner upon packet arrival. Here we present three key achievements that enabled a significant reduction in the total power consumption and latency of the whole subsystem; 1) based on a novel operation mechanism for providing amplification with bit-level selectivity, an optical trigger pulse generator, that consumes power for a very short duration upon packet arrival, is proposed and experimentally demonstrated, 2) the energy of optical triggers needed by the optoelectronic serial-to-parallel converter is reduced by utilizing a negative-polarity signal while employing an enhanced conversion scheme entitled the discharge-or-hold scheme, 3) the necessary optical trigger energy is further cut down by half by coupling the triggers through the chip's backside, whereas a novel lens-free packaging method is developed to enable a low-cost alignment process that works with simple visual observation.

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions

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

Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.

2015-09-14

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding. For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard U{sup ∗}/t tomore » be 1.3 ± 0.2, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large-scale calculations using techniques designed for lattice models.« less

Methods for thermodynamic evaluation of battery state of health

DOEpatents

Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

2013-05-21

Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

Methods and systems for thermodynamic evaluation of battery state of health

DOEpatents

Yazami, Rachid; McMenamin, Joseph; Reynier, Yvan; Fultz, Brent T

2014-12-02

Described are systems and methods for accurately characterizing thermodynamic and materials properties of electrodes and battery systems and for characterizing the state of health of electrodes and battery systems. Measurement of physical attributes of electrodes and batteries corresponding to thermodynamically stabilized electrode conditions permit determination of thermodynamic parameters, including state functions such as the Gibbs free energy, enthalpy and entropy of electrode/electrochemical cell reactions, that enable prediction of important performance attributes of electrode materials and battery systems, such as energy, power density, current rate, cycle life and state of health. Also provided are systems and methods for charging a battery according to its state of health.

Local CC2 response method based on the Laplace transform: analytic energy gradients for ground and excited states.

PubMed

Ledermüller, Katrin; Schütz, Martin

2014-04-28

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

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

Benson, Stephen V.; Marhauser, Frank; Douglas, David R.

A method for the suppression of upstream-directed field emission in RF accelerators. The method is not restricted to a certain number of cavity cells, but requires similar operating field levels in all cavities to efficiently annihilate the once accumulated energy. Such a field balance is desirable to minimize dynamic RF losses, but not necessarily achievable in reality depending on individual cavity performance, such as early Q.sub.0-drop or quench field. The method enables a significant energy reduction for upstream-directed electrons within a relatively short distance. As a result of the suppression of upstream-directed field emission, electrons will impact surfaces at rathermore » low energies leading to reduction of dark current and less issues with heating and damage of accelerator components as well as radiation levels including neutron generation and thus radio-activation.« less

Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.

PubMed

Perthold, Jan Walther; Oostenbrink, Chris

2018-05-17

Enveloping distribution sampling (EDS) is an efficient approach to calculate multiple free-energy differences from a single molecular dynamics (MD) simulation. However, the construction of an appropriate reference-state Hamiltonian that samples all states efficiently is not straightforward. We propose a novel approach for the construction of the EDS reference-state Hamiltonian, related to a previously described procedure to smoothen energy landscapes. In contrast to previously suggested EDS approaches, our reference-state Hamiltonian preserves local energy minima of the combined end-states. Moreover, we propose an intuitive, robust and efficient parameter optimization scheme to tune EDS Hamiltonian parameters. We demonstrate the proposed method with established and novel test systems and conclude that our approach allows for the automated calculation of multiple free-energy differences from a single simulation. Accelerated EDS promises to be a robust and user-friendly method to compute free-energy differences based on solid statistical mechanics.

Energy shadowing correction of ultrasonic pulse-echo records by digital signal processing

NASA Technical Reports Server (NTRS)

Kishonio, D.; Heyman, J. S.

1985-01-01

A numerical algorithm is described that enables the correction of energy shadowing during the ultrasonic testing of bulk materials. In the conventional method, an ultrasonic transducer transmits sound waves into a material that is immersed in water so that discontinuities such as defects can be revealed when the waves are reflected and then detected and displayed graphically. Since a defect that lies behind another defect is shadowed in that it receives less energy, the conventional method has a major drawback. The algorithm normalizes the energy of the incoming wave by measuring the energy of the waves reflected off the water/air interface. The algorithm is fast and simple enough to be adopted for real time applications in industry. Images of material defects with the shadowing corrections permit more quantitative interpretation of the material state.

Human-motion energy harvester for autonomous body area sensors

NASA Astrophysics Data System (ADS)

Geisler, M.; Boisseau, S.; Perez, M.; Gasnier, P.; Willemin, J.; Ait-Ali, I.; Perraud, S.

2017-03-01

This paper reports on a method to optimize an electromagnetic energy harvester converting the low-frequency body motion and aimed at powering wireless body area sensors. This method is based on recorded accelerations, and mechanical and transduction models that enable an efficient joint optimization of the structural parameters. An optimized prototype of 14.8 mmØ × 52 mm, weighting 20 g, has generated up to 4.95 mW in a resistive load when worn at the arm during a run, and 6.57 mW when hand-shaken. Among the inertial electromagnetic energy harvesters reported so far, this one exhibits one of the highest power densities (up to 730 μW cm-3). The energy harvester was finally used to power a bluetooth low energy wireless sensor node with accelerations measurements at 25 Hz.

On Measuring Cosmic Ray Energy Spectra with the Rapidity Distributions

NASA Technical Reports Server (NTRS)

Bashindzhagyan, G.; Adams, J.; Chilingarian, A.; Drury, L.; Egorov, N.; Golubkov, S.; Korotkova, N.; Panasyuk, M.; Podorozhnyi, D.; Procqureur, J.

2000-01-01

An important goal of cosmic ray research is to measure the elemental energy spectra of galactic cosmic rays up to 10(exp 16) eV. This goal cannot be achieved with an ionization calorimeter because the required instrument is too massive for space flight. An alternate method will be presented. This method is based on measuring the primary particle energy by determining the angular distribution of secondaries produced in a target layer. The proposed technique can be used over a wide range of energies (10 (exp 11) -10 (exp 16) eV) and gives an energy resolution of 60% or better. Based on this technique, a conceptual design for a new instrument (KLEM) will be presented. Due to its light weight, this instrument can have a large aperture enabling the direct measurement of cosmic rays to 1016 eV.

Time-resolved gamma spectroscopy of single events

NASA Astrophysics Data System (ADS)

Wolszczak, W.; Dorenbos, P.

2018-04-01

In this article we present a method of characterizing scintillating materials by digitization of each individual scintillation pulse followed by digital signal processing. With this technique it is possible to measure the pulse shape and the energy of an absorbed gamma photon on an event-by-event basis. In contrast to time-correlated single photon counting technique, the digital approach provides a faster measurement, an active noise suppression, and enables characterization of scintillation pulses simultaneously in two domains: time and energy. We applied this method to study the pulse shape change of a CsI(Tl) scintillator with energy of gamma excitation. We confirmed previously published results and revealed new details of the phenomenon.

Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods.

PubMed

Beke, Tamás; Czajlik, András; Csizmadia, Imre G; Perczel, András

2006-02-02

Nanofibers, nanofilms and nanotubes constructed of one to four strands of oligo-alpha- and oligo-beta-peptides were obtained by using carefully selected building units. Lego-type approaches based on thermoneutral isodesmic reactions can be used to reconstruct the total energies of both linear and tubular periodic nanostructures with acceptable accuracy. Total energies of several different nanostructures were accurately determined with errors typically falling in the subchemical range. Thus, attention will be focused on the description of suitable isodesmic reactions that have enabled the determination of the total energy of polypeptides and therefore offer a very fast, efficient and accurate method to obtain energetic information on large and even very large nanosystems.

Power conversion apparatus and method

DOEpatents

Su, Gui-Jia [Knoxville, TN

2012-02-07

A power conversion apparatus includes an interfacing circuit that enables a current source inverter to operate from a voltage energy storage device (voltage source), such as a battery, ultracapacitor or fuel cell. The interfacing circuit, also referred to as a voltage-to-current converter, transforms the voltage source into a current source that feeds a DC current to a current source inverter. The voltage-to-current converter also provides means for controlling and maintaining a constant DC bus current that supplies the current source inverter. The voltage-to-current converter also enables the current source inverter to charge the voltage energy storage device, such as during dynamic braking of a hybrid electric vehicle, without the need of reversing the direction of the DC bus current.

UKRmol: a low-energy electron- and positron-molecule scattering suite

NASA Astrophysics Data System (ADS)

Carr, J. M.; Galiatsatos, P. G.; Gorfinkiel, J. D.; Harvey, A. G.; Lysaght, M. A.; Madden, D.; Mašín, Z.; Plummer, M.; Tennyson, J.; Varambhia, H. N.

2012-03-01

We describe the UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules. Recent developments in the UKRmol suite are detailed together with the collision processes it is enabling us to treat.

Utility Energy Services Contracts: Enabling Documents

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

Thomas, Karen; Vasquez, Deb

The Federal Energy Management Program's 'Utility Energy Service Contracts: Enabling Documents' provide legislative information and materials that clarify the authority for federal agencies to enter into utility energy service contracts, or UESCs.

Chromatic energy filter and characterization of laser-accelerated proton beams for particle therapy

NASA Astrophysics Data System (ADS)

Hofmann, Ingo; Meyer-ter-Vehn, Jürgen; Yan, Xueqing; Al-Omari, Husam

2012-07-01

The application of laser accelerated protons or ions for particle therapy has to cope with relatively large energy and angular spreads as well as possibly significant random fluctuations. We suggest a method for combined focusing and energy selection, which is an effective alternative to the commonly considered dispersive energy selection by magnetic dipoles. Our method is based on the chromatic effect of a magnetic solenoid (or any other energy dependent focusing device) in combination with an aperture to select a certain energy width defined by the aperture radius. It is applied to an initial 6D phase space distribution of protons following the simulation output from a Radiation Pressure Acceleration model. Analytical formula for the selection aperture and chromatic emittance are confirmed by simulation results using the TRACEWIN code. The energy selection is supported by properly placed scattering targets to remove the imprint of the chromatic effect on the beam and to enable well-controlled and shot-to-shot reproducible energy and transverse density profiles.

A Multiple Period Problem in Distributed Energy Management Systems Considering CO2 Emissions

NASA Astrophysics Data System (ADS)

Muroda, Yuki; Miyamoto, Toshiyuki; Mori, Kazuyuki; Kitamura, Shoichi; Yamamoto, Takaya

Consider a special district (group) which is composed of multiple companies (agents), and where each agent responds to an energy demand and has a CO2 emission allowance imposed. A distributed energy management system (DEMS) optimizes energy consumption of a group through energy trading in the group. In this paper, we extended the energy distribution decision and optimal planning problem in DEMSs from a single period problem to a multiple periods one. The extension enabled us to consider more realistic constraints such as demand patterns, the start-up cost, and minimum running/outage times of equipment. At first, we extended the market-oriented programming (MOP) method for deciding energy distribution to the multiple periods problem. The bidding strategy of each agent is formulated by a 0-1 mixed non-linear programming problem. Secondly, we proposed decomposing the problem into a set of single period problems in order to solve it faster. In order to decompose the problem, we proposed a CO2 emission allowance distribution method, called an EP method. We confirmed that the proposed method was able to produce solutions whose group costs were close to lower-bound group costs by computational experiments. In addition, we verified that reduction in computational time was achieved without losing the quality of solutions by using the EP method.

Translating building information modeling to building energy modeling using model view definition.

PubMed

Jeong, WoonSeong; Kim, Jong Bum; Clayton, Mark J; Haberl, Jeff S; Yan, Wei

2014-01-01

This paper presents a new approach to translate between Building Information Modeling (BIM) and Building Energy Modeling (BEM) that uses Modelica, an object-oriented declarative, equation-based simulation environment. The approach (BIM2BEM) has been developed using a data modeling method to enable seamless model translations of building geometry, materials, and topology. Using data modeling, we created a Model View Definition (MVD) consisting of a process model and a class diagram. The process model demonstrates object-mapping between BIM and Modelica-based BEM (ModelicaBEM) and facilitates the definition of required information during model translations. The class diagram represents the information and object relationships to produce a class package intermediate between the BIM and BEM. The implementation of the intermediate class package enables system interface (Revit2Modelica) development for automatic BIM data translation into ModelicaBEM. In order to demonstrate and validate our approach, simulation result comparisons have been conducted via three test cases using (1) the BIM-based Modelica models generated from Revit2Modelica and (2) BEM models manually created using LBNL Modelica Buildings library. Our implementation shows that BIM2BEM (1) enables BIM models to be translated into ModelicaBEM models, (2) enables system interface development based on the MVD for thermal simulation, and (3) facilitates the reuse of original BIM data into building energy simulation without an import/export process.

Translating Building Information Modeling to Building Energy Modeling Using Model View Definition

PubMed Central

Kim, Jong Bum; Clayton, Mark J.; Haberl, Jeff S.

2014-01-01

This paper presents a new approach to translate between Building Information Modeling (BIM) and Building Energy Modeling (BEM) that uses Modelica, an object-oriented declarative, equation-based simulation environment. The approach (BIM2BEM) has been developed using a data modeling method to enable seamless model translations of building geometry, materials, and topology. Using data modeling, we created a Model View Definition (MVD) consisting of a process model and a class diagram. The process model demonstrates object-mapping between BIM and Modelica-based BEM (ModelicaBEM) and facilitates the definition of required information during model translations. The class diagram represents the information and object relationships to produce a class package intermediate between the BIM and BEM. The implementation of the intermediate class package enables system interface (Revit2Modelica) development for automatic BIM data translation into ModelicaBEM. In order to demonstrate and validate our approach, simulation result comparisons have been conducted via three test cases using (1) the BIM-based Modelica models generated from Revit2Modelica and (2) BEM models manually created using LBNL Modelica Buildings library. Our implementation shows that BIM2BEM (1) enables BIM models to be translated into ModelicaBEM models, (2) enables system interface development based on the MVD for thermal simulation, and (3) facilitates the reuse of original BIM data into building energy simulation without an import/export process. PMID:25309954

Repeatable hydrogen generation of 3D microporous nickel membrane using chemical milling

NASA Astrophysics Data System (ADS)

Seo, Keumyoung; Lim, Taekyung; Ju, Sanghyun

2018-05-01

In this study, we investigated a novel method of hydrogen generation through a chemical milling process. In the process of generating hydrogen with a thermochemical water-splitting method using a 3D microporous nickel membrane, the nickel surface is oxidized, leading to a decreased generation of hydrogen gas with time. To regenerate hydrogen from the oxidized catalysts, the oxidized metal surface was easily removed at room temperature, re-exposing a metal surface with abundant oxygen vacancies for continuous hydrogen generation. With this method, ~110 µmol · g‑1 of hydrogen gas was continuously produced per cycle. Since this method enabled us to create a fit state for hydrogen generation without extra heat, light, or electrical energy, it can solve the biggest commercialization challenge: inefficiency because the energy required for hydrogen generation is higher than the energy of the generated hydrogen.

Conformal Electroplating of Azobenzene-Based Solar Thermal Fuels onto Large-Area and Fiber Geometries.

PubMed

Zhitomirsky, David; Grossman, Jeffrey C

2016-10-05

There is tremendous growth in fields where small functional molecules and colloidal nanomaterials are integrated into thin films for solid-state device applications. Many of these materials are synthesized in solution and there often exists a significant barrier to transition them into the solid state in an efficient manner. Here, we develop a methodology employing an electrodepositable copolymer consisting of small functional molecules for applications in solar energy harvesting and storage. We employ azobenzene solar thermal fuel polymers and functionalize them to enable deposition from low concentration solutions in methanol, resulting in uniform and large-area thin films. This approach enables conformal deposition on a variety of conducting substrates that can be either flat or structured depending on the application. Our approach further enables control over film growth via electrodepsition conditions and results in highly uniform films of hundreds of nanometers to microns in thickness. We demonstrate that this method enables superior retention of solar thermal fuel properties, with energy densities of ∼90 J/g, chargeability in the solid state, and exceptional materials utilization compared to other solid-state processing approaches. This novel approach is applicable to systems such as photon upconversion, photovoltaics, photosensing, light emission, and beyond, where small functional molecules enable solid-state applications.

Nanomaterials derived from metal-organic frameworks

NASA Astrophysics Data System (ADS)

Dang, Song; Zhu, Qi-Long; Xu, Qiang

2018-01-01

The thermal transformation of metal-organic frameworks (MOFs) generates a variety of nanostructured materials, including carbon-based materials, metal oxides, metal chalcogenides, metal phosphides and metal carbides. These derivatives of MOFs have characteristics such as high surface areas, permanent porosities and controllable functionalities that enable their good performance in sensing, gas storage, catalysis and energy-related applications. Although progress has been made to tune the morphologies of MOF-derived structures at the nanometre scale, it remains crucial to further our knowledge of the relationship between morphology and performance. In this Review, we summarize the synthetic strategies and optimized methods that enable control over the size, morphology, composition and structure of the derived nanomaterials. In addition, we compare the performance of materials prepared by the MOF-templated strategy and other synthetic methods. Our aim is to reveal the relationship between the morphology and the physico-chemical properties of MOF-derived nanostructures to optimize their performance for applications such as sensing, catalysis, and energy storage and conversion.

Demand Response Resource Quantification with Detailed Building Energy Models

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

Hale, Elaine; Horsey, Henry; Merket, Noel

Demand response is a broad suite of technologies that enables changes in electrical load operations in support of power system reliability and efficiency. Although demand response is not a new concept, there is new appetite for comprehensively evaluating its technical potential in the context of renewable energy integration. The complexity of demand response makes this task difficult -- we present new methods for capturing the heterogeneity of potential responses from buildings, their time-varying nature, and metrics such as thermal comfort that help quantify likely acceptability of specific demand response actions. Computed with an automated software framework, the methods are scalable.

Utility Energy Services Contracts: Enabling Documents, May 2009 (Book)

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

Not Available

2009-05-01

Enabling Documents, delivered by the U.S. Department of Energy's Federal Energy Management Program (FEMP) to provide materials that clarify the authority for federal agencies to enter into utility energy services contracts (UESCs).

Study on coupled shock absorber system using four electromagnetic dampers

NASA Astrophysics Data System (ADS)

Fukumori, Y.; Hayashi, R.; Okano, H.; Suda, Y.; Nakano, K.

2016-09-01

Recently, the electromagnetic damper, which is composed of an electric motor, a ball screw, and a nut, was proposed. The electromagnetic damper has high responsiveness, controllability, and energy saving performance. It has been reported that it improved ride comfort and drivability. In addition, the authors have proposed a coupling method of two electromagnetic dampers. The method enables the characteristics of bouncing and rolling or pitching motion of a vehicle to be tuned independently. In this study, the authors increase the number of coupling of electromagnetic dampers from two to four, and propose a method to couple four electromagnetic dampers. The proposed method enables the characteristics of bouncing, rolling and pitching motion of a vehicle to be tuned independently. Basic experiments using proposed circuit and motors and numerical simulations of an automobile equipped with the proposed coupling electromagnetic damper are carried out. The results indicate the proposed method is effective.

New geothermal heat extraction process to deliver clean power generation

ScienceCinema

McGrail, Pete

2017-12-27

A new method for capturing significantly more heat from low-temperature geothermal resources holds promise for generating virtually pollution-free electrical energy. Scientists at the Department of Energys Pacific Northwest National Laboratory will determine if their innovative approach can safely and economically extract and convert heat from vast untapped geothermal resources. The goal is to enable power generation from low-temperature geothermal resources at an economical cost. In addition to being a clean energy source without any greenhouse gas emissions, geothermal is also a steady and dependable source of power.

Photoionization dynamics of ammonia (B(1)E''): dependence on ionizing photon energy and initial vibrational level.

PubMed

Hockett, Paul; Staniforth, Michael; Reid, Katharine L

2010-10-28

In this article we present photoelectron spectra and angular distributions in which ion rotational states are resolved. This data enables the comparison of direct and threshold photoionization techniques. We also present angle-resolved photoelectron signals at different total energies, providing a method to scan the structure of the continuum in the near-threshold region. Finally, we have studied the influence of vibrational excitation on the photoionization dynamics.

Thermophotovoltaic energy conversion using photonic bandgap selective emitters

DOEpatents

Gee, James M.; Lin, Shawn-Yu; Fleming, James G.; Moreno, James B.

2003-06-24

A method for thermophotovoltaic generation of electricity comprises heating a metallic photonic crystal to provide selective emission of radiation that is matched to the peak spectral response of a photovoltaic cell that converts the radiation to electricity. The use of a refractory metal, such as tungsten, for the photonic crystal enables high temperature operation for high radiant flux and high dielectric contrast for a full 3D photonic bandgap, preferable for efficient thermophotovoltaic energy conversion.

Smart energy management system

NASA Astrophysics Data System (ADS)

Desai, Aniruddha; Singh, Jugdutt

2010-04-01

Peak and average energy usage in domestic and industrial environments is growing rapidly and absence of detailed energy consumption metrics is making systematic reduction of energy usage very difficult. Smart energy management system aims at providing a cost-effective solution for managing soaring energy consumption and its impact on green house gas emissions and climate change. The solution is based on seamless integration of existing wired and wireless communication technologies combined with smart context-aware software which offers a complete solution for automation of energy measurement and device control. The persuasive software presents users with easy-to-assimilate visual cues identifying problem areas and time periods and encourages a behavioural change to conserve energy. The system allows analysis of real-time/statistical consumption data with the ability to drill down into detailed analysis of power consumption, CO2 emissions and cost. The system generates intelligent projections and suggests potential methods (e.g. reducing standby, tuning heating/cooling temperature, etc.) of reducing energy consumption. The user interface is accessible using web enabled devices such as PDAs, PCs, etc. or using SMS, email, and instant messaging. Successful real-world trial of the system has demonstrated the potential to save 20 to 30% energy consumption on an average. Low cost of deployment and the ability to easily manage consumption from various web enabled devices offers gives this system a high penetration and impact capability offering a sustainable solution to act on climate change today.

Method, apparatus and system for low-energy beta particle detection

DOEpatents

Akers, Douglas W.; Drigert, Mark W.

2012-09-25

An apparatus, method, and system relating to radiation detection of low-energy beta particles are disclosed. An embodiment includes a radiation detector with a first scintillator and a second scintillator operably coupled to each other. The first scintillator and the second scintillator are each structured to generate a light pulse responsive to interaction with beta particles. The first scintillator is structured to experience full energy deposition of low-energy beta particles, and permit a higher-energy beta particle to pass therethrough and interact with the second scintillator. The radiation detector further includes a light-to-electrical converter operably coupled to the second scintillator and configured to convert light pulses generated by the first scintillator and the second scintillator into electrical signals. The first scintillator and the second scintillator have at least one mutually different characteristic to enable an electronic system to determine whether a given light pulse is generated in the first scintillator or the second scintillator.

A cross-sectional study of the temporal evolution of electricity consumption of six commercial buildings.

PubMed

Pickering, Ethan M; Hossain, Mohammad A; Mousseau, Jack P; Swanson, Rachel A; French, Roger H; Abramson, Alexis R

2017-01-01

Current approaches to building efficiency diagnoses include conventional energy audit techniques that can be expensive and time consuming. In contrast, virtual energy audits of readily available 15-minute-interval building electricity consumption are being explored to provide quick, inexpensive, and useful insights into building operation characteristics. A cross sectional analysis of six buildings in two different climate zones provides methods for data cleaning, population-based building comparisons, and relationships (correlations) of weather and electricity consumption. Data cleaning methods have been developed to categorize and appropriately filter or correct anomalous data including outliers, missing data, and erroneous values (resulting in < 0.5% anomalies). The utility of a cross-sectional analysis of a sample set of building's electricity consumption is found through comparisons of baseload, daily consumption variance, and energy use intensity. Correlations of weather and electricity consumption 15-minute interval datasets show important relationships for the heating and cooling seasons using computed correlations of a Time-Specific-Averaged-Ordered Variable (exterior temperature) and corresponding averaged variables (electricity consumption)(TSAOV method). The TSAOV method is unique as it introduces time of day as a third variable while also minimizing randomness in both correlated variables through averaging. This study found that many of the pair-wise linear correlation analyses lacked strong relationships, prompting the development of the new TSAOV method to uncover the causal relationship between electricity and weather. We conclude that a combination of varied HVAC system operations, building thermal mass, plug load use, and building set point temperatures are likely responsible for the poor correlations in the prior studies, while the correlation of time-specific-averaged-ordered temperature and corresponding averaged variables method developed herein adequately accounts for these issues and enables discovery of strong linear pair-wise correlation R values. TSAOV correlations lay the foundation for a new approach to building studies, that mitigates plug load interferences and identifies more accurate insights into weather-energy relationship for all building types. Over all six buildings analyzed the TSAOV method reported very significant average correlations per building of 0.94 to 0.82 in magnitude. Our rigorous statistics-based methods applied to 15-minute-interval electricity data further enables virtual energy audits of buildings to quickly and inexpensively inform energy savings measures.

A cross-sectional study of the temporal evolution of electricity consumption of six commercial buildings

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

Pickering, Ethan M.; Hossain, Mohammad A.; Mousseau, Jack P.

Current approaches to building efficiency diagnoses include conventional energy audit techniques that can be expensive and time consuming. In contrast, virtual energy audits of readily available 15-minute-interval building electricity consumption are being explored to provide quick, inexpensive, and useful insights into building operation characteristics. A cross sectional analysis of six buildings in two different climate zones provides methods for data cleaning, population-based building comparisons, and relationships (correlations) of weather and electricity consumption. Data cleaning methods have been developed to categorize and appropriately filter or correct anomalous data including outliers, missing data, and erroneous values (resulting in < 0.5% anomalies). Themore » utility of a cross-sectional analysis of a sample set of building's electricity consumption is found through comparisons of baseload, daily consumption variance, and energy use intensity. Correlations of weather and electricity consumption 15-minute interval datasets show important relationships for the heating and cooling seasons using computed correlations of a Time-Specific-Averaged- Ordered Variable (exterior temperature) and corresponding averaged variables (electricity consumption)(TSAOV method). The TSAOV method is unique as it introduces time of day as a third variable while also minimizing randomness in both correlated variables through averaging. This study found that many of the pair-wise linear correlation analyses lacked strong relationships, prompting the development of the new TSAOV method to uncover the causal relationship between electricity and weather. We conclude that a combination of varied HVAC system operations, building thermal mass, plug load use, and building set point temperatures are likely responsible for the poor correlations in the prior studies, while the correlation of time-specific-averaged-ordered temperature and corresponding averaged variables method developed herein adequately accounts for these issues and enables discovery of strong linear pair-wise correlation R values. TSAOV correlations lay the foundation for a new approach to building studies, that mitigates plug load interferences and identifies more accurate insights into weather-energy relationship for all building types. Over all six buildings analyzed the TSAOV method reported very significant average correlations per building of 0.94 to 0.82 in magnitude. Our rigorous statistics-based methods applied to 15- minute-interval electricity data further enables virtual energy audits of buildings to quickly and inexpensively inform energy savings measures.« less

A cross-sectional study of the temporal evolution of electricity consumption of six commercial buildings

DOE PAGES

Pickering, Ethan M.; Hossain, Mohammad A.; Mousseau, Jack P.; ...

2017-10-31

Current approaches to building efficiency diagnoses include conventional energy audit techniques that can be expensive and time consuming. In contrast, virtual energy audits of readily available 15-minute-interval building electricity consumption are being explored to provide quick, inexpensive, and useful insights into building operation characteristics. A cross sectional analysis of six buildings in two different climate zones provides methods for data cleaning, population-based building comparisons, and relationships (correlations) of weather and electricity consumption. Data cleaning methods have been developed to categorize and appropriately filter or correct anomalous data including outliers, missing data, and erroneous values (resulting in < 0.5% anomalies). Themore » utility of a cross-sectional analysis of a sample set of building's electricity consumption is found through comparisons of baseload, daily consumption variance, and energy use intensity. Correlations of weather and electricity consumption 15-minute interval datasets show important relationships for the heating and cooling seasons using computed correlations of a Time-Specific-Averaged- Ordered Variable (exterior temperature) and corresponding averaged variables (electricity consumption)(TSAOV method). The TSAOV method is unique as it introduces time of day as a third variable while also minimizing randomness in both correlated variables through averaging. This study found that many of the pair-wise linear correlation analyses lacked strong relationships, prompting the development of the new TSAOV method to uncover the causal relationship between electricity and weather. We conclude that a combination of varied HVAC system operations, building thermal mass, plug load use, and building set point temperatures are likely responsible for the poor correlations in the prior studies, while the correlation of time-specific-averaged-ordered temperature and corresponding averaged variables method developed herein adequately accounts for these issues and enables discovery of strong linear pair-wise correlation R values. TSAOV correlations lay the foundation for a new approach to building studies, that mitigates plug load interferences and identifies more accurate insights into weather-energy relationship for all building types. Over all six buildings analyzed the TSAOV method reported very significant average correlations per building of 0.94 to 0.82 in magnitude. Our rigorous statistics-based methods applied to 15- minute-interval electricity data further enables virtual energy audits of buildings to quickly and inexpensively inform energy savings measures.« less

A cross-sectional study of the temporal evolution of electricity consumption of six commercial buildings

PubMed Central

Hossain, Mohammad A.; Mousseau, Jack P.; Swanson, Rachel A.; French, Roger H.; Abramson, Alexis R.

2017-01-01

Current approaches to building efficiency diagnoses include conventional energy audit techniques that can be expensive and time consuming. In contrast, virtual energy audits of readily available 15-minute-interval building electricity consumption are being explored to provide quick, inexpensive, and useful insights into building operation characteristics. A cross sectional analysis of six buildings in two different climate zones provides methods for data cleaning, population-based building comparisons, and relationships (correlations) of weather and electricity consumption. Data cleaning methods have been developed to categorize and appropriately filter or correct anomalous data including outliers, missing data, and erroneous values (resulting in < 0.5% anomalies). The utility of a cross-sectional analysis of a sample set of building’s electricity consumption is found through comparisons of baseload, daily consumption variance, and energy use intensity. Correlations of weather and electricity consumption 15-minute interval datasets show important relationships for the heating and cooling seasons using computed correlations of a Time-Specific-Averaged-Ordered Variable (exterior temperature) and corresponding averaged variables (electricity consumption)(TSAOV method). The TSAOV method is unique as it introduces time of day as a third variable while also minimizing randomness in both correlated variables through averaging. This study found that many of the pair-wise linear correlation analyses lacked strong relationships, prompting the development of the new TSAOV method to uncover the causal relationship between electricity and weather. We conclude that a combination of varied HVAC system operations, building thermal mass, plug load use, and building set point temperatures are likely responsible for the poor correlations in the prior studies, while the correlation of time-specific-averaged-ordered temperature and corresponding averaged variables method developed herein adequately accounts for these issues and enables discovery of strong linear pair-wise correlation R values. TSAOV correlations lay the foundation for a new approach to building studies, that mitigates plug load interferences and identifies more accurate insights into weather-energy relationship for all building types. Over all six buildings analyzed the TSAOV method reported very significant average correlations per building of 0.94 to 0.82 in magnitude. Our rigorous statistics-based methods applied to 15-minute-interval electricity data further enables virtual energy audits of buildings to quickly and inexpensively inform energy savings measures. PMID:29088269

A General Identification of Instabilities in Solar Wind Plasma, and a Particular Application to the WIND Data Set.

NASA Astrophysics Data System (ADS)

Klein, Kristopher; Kasper, Justin; Korreck, Kelly; Alterman, Benjamin

2017-04-01

The role of free-energy driven instabilities in governing heating and acceleration processes in the heliosphere has been studied for over half a century, with significant recent advancements enabled by the statistical analysis of decades worth of observations from missions such as WIND. Typical studies focus on marginal stability boundaries in a reduced parameter space, such as the canonical plasma beta versus temperature anisotropy plane, due to a single source of free energy. We present a more general method of determining stability, accounting for all possible sources of free energy in the constituent plasma velocity distributions. Through this novel implementation, we can efficiently determine if the plasma is linearly unstable, and if so, how many normal modes are growing. Such identification will enabling us to better pinpoint the dominant heating or acceleration processes in solar wind plasma. The theory behind this approach is reviewed, followed by a discussion of our methods for a robust numerical implementation, and an initial application to portions of the WIND data set. Further application of this method to velocity distribution measurements from current missions, including WIND, upcoming missions, including Solar Probe Plus and Solar Orbiter, and missions currently in preliminary phases, such as ESA's THOR and NASA's IMAP, will help elucidate how instabilities shape the evolution of the heliosphere.

Novel shortcut estimation method for regeneration energy of amine solvents in an absorption-based carbon capture process.

PubMed

Kim, Huiyong; Hwang, Sung June; Lee, Kwang Soon

2015-02-03

Among various CO2 capture processes, the aqueous amine-based absorption process is considered the most promising for near-term deployment. However, the performance evaluation of newly developed solvents still requires complex and time-consuming procedures, such as pilot plant tests or the development of a rigorous simulator. Absence of accurate and simple calculation methods for the energy performance at an early stage of process development has lengthened and increased expense of the development of economically feasible CO2 capture processes. In this paper, a novel but simple method to reliably calculate the regeneration energy in a standard amine-based carbon capture process is proposed. Careful examination of stripper behaviors and exploitation of energy balance equations around the stripper allowed for calculation of the regeneration energy using only vapor-liquid equilibrium and caloric data. Reliability of the proposed method was confirmed by comparing to rigorous simulations for two well-known solvents, monoethanolamine (MEA) and piperazine (PZ). The proposed method can predict the regeneration energy at various operating conditions with greater simplicity, greater speed, and higher accuracy than those proposed in previous studies. This enables faster and more precise screening of various solvents and faster optimization of process variables and can eventually accelerate the development of economically deployable CO2 capture processes.

Energy release for the actuation and deployment of muscle-inspired asymmetrically multistable chains

NASA Astrophysics Data System (ADS)

Kidambi, Narayanan; Zheng, Yisheng; Harne, Ryan L.; Wang, K. W.

2018-03-01

Animal locomotion and movement requires energy, and the elastic potential energy stored in skeletal muscle can facilitate movements that are otherwise energetically infeasible. A significant proportion of this energy is captured and stored in the micro- and nano-scale constituents of muscle near the point of instability between asymmetric equilibrium states. This energy may be quickly released to enable explosive macroscopic motions or to reduce the metabolic cost of cyclic movements. Inspired by these behaviors, this research explores modular metastructures of bistable element chains and develops methods to release the energy stored in higher-potential system configurations. Quasi-static investigations reveal the role of state-transition pathways on the overall efficiency of the deployment event. It is shown that sequential, local release of energy from the bistable elements is more efficient than concurrent energy release achieved by applying a force at the free end of the structure. From dynamic analyses and experiments, it is shown that that the energy released from one bistable element can be used to activate the release of energy from subsequent links, reducing the actuation energy required to extend or deploy the chain below that required for quasi-static deployment. This phenomenon is influenced by the level of asymmetry in the bistable constituents and the location of the impulse that initiates the deployment of the structure. The results provide insight into the design and behavior of asymmetrically multistable chains that can leverage stored potential energy to enable efficient and effective system deployment and length change.

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes

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

Gastegger, Michael; Kauffmann, Clemens; Marquetand, Philipp, E-mail: philipp.marquetand@univie.ac.at

Many approaches, which have been developed to express the potential energy of large systems, exploit the locality of the atomic interactions. A prominent example is the fragmentation methods in which the quantum chemical calculations are carried out for overlapping small fragments of a given molecule that are then combined in a second step to yield the system’s total energy. Here we compare the accuracy of the systematic molecular fragmentation approach with the performance of high-dimensional neural network (HDNN) potentials introduced by Behler and Parrinello. HDNN potentials are similar in spirit to the fragmentation approach in that the total energy ismore » constructed as a sum of environment-dependent atomic energies, which are derived indirectly from electronic structure calculations. As a benchmark set, we use all-trans alkanes containing up to eleven carbon atoms at the coupled cluster level of theory. These molecules have been chosen because they allow to extrapolate reliable reference energies for very long chains, enabling an assessment of the energies obtained by both methods for alkanes including up to 10 000 carbon atoms. We find that both methods predict high-quality energies with the HDNN potentials yielding smaller errors with respect to the coupled cluster reference.« less

Advanced building energy management system demonstration for Department of Defense buildings.

PubMed

O'Neill, Zheng; Bailey, Trevor; Dong, Bing; Shashanka, Madhusudana; Luo, Dong

2013-08-01

This paper presents an advanced building energy management system (aBEMS) that employs advanced methods of whole-building performance monitoring combined with statistical methods of learning and data analysis to enable identification of both gradual and discrete performance erosion and faults. This system assimilated data collected from multiple sources, including blueprints, reduced-order models (ROM) and measurements, and employed advanced statistical learning algorithms to identify patterns of anomalies. The results were presented graphically in a manner understandable to facilities managers. A demonstration of aBEMS was conducted in buildings at Naval Station Great Lakes. The facility building management systems were extended to incorporate the energy diagnostics and analysis algorithms, producing systematic identification of more efficient operation strategies. At Naval Station Great Lakes, greater than 20% savings were demonstrated for building energy consumption by improving facility manager decision support to diagnose energy faults and prioritize alternative, energy-efficient operation strategies. The paper concludes with recommendations for widespread aBEMS success. © 2013 New York Academy of Sciences.

Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations

NASA Astrophysics Data System (ADS)

Bilionis, I.; Koutsourelakis, P. S.

2012-05-01

The present paper proposes an adaptive biasing potential technique for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy function, under the same objective of minimizing the Kullback-Leibler divergence between appropriately selected densities. It offers rigorous convergence diagnostics even though history dependent, non-Markovian dynamics are employed. It makes use of a greedy optimization scheme in order to obtain sparse representations of the free energy function which can be particularly useful in multidimensional cases. It employs embarrassingly parallelizable sampling schemes that are based on adaptive Sequential Monte Carlo and can be readily coupled with legacy molecular dynamics simulators. The sequential nature of the learning and sampling scheme enables the efficient calculation of free energy functions parametrized by the temperature. The characteristics and capabilities of the proposed method are demonstrated in three numerical examples.

Method of achieving the controlled release of thermonuclear energy

DOEpatents

Brueckner, Keith A.

1986-01-01

A method of achieving the controlled release of thermonuclear energy by illuminating a minute, solid density, hollow shell of a mixture of material such as deuterium and tritium with a high intensity, uniformly converging laser wave to effect an extremely rapid build-up of energy in inwardly traveling shock waves to implode the shell creating thermonuclear conditions causing a reaction of deuterons and tritons and a resultant high energy thermonuclear burn. Utilizing the resulting energy as a thermal source and to breed tritium or plutonium. The invention also contemplates a laser source wherein the flux level is increased with time to reduce the initial shock heating of fuel and provide maximum compression after implosion; and, in addition, computations and an equation are provided to enable the selection of a design having a high degree of stability and a dependable fusion performance by establishing a proper relationship between the laser energy input and the size and character of the selected material for the fusion capsule.

Low Energy Sputtering Experiments for Ion Engine Lifetime Assessment

NASA Technical Reports Server (NTRS)

Duchemin Olivier B.; Polk, James E.

1999-01-01

The sputtering yield of molybdenum under xenon ion bombardment was measured using a Quartz Crystal Microbalance. The measurements were made for ion kinetic energies in the range 100-1keV on molybdenum films deposited by magnetron sputtering in conditions optimized to reproduce or approach bulk-like properties. SEM micrographs for different anode bias voltages during the deposition are compared, and four different methods were implemented to estimate the density of the molybdenum films. A careful discussion of the Quartz Crystal Microbalance is proposed and it is shown that this method can be used to measure mass changes that are distributed unevenly on the crystal electrode surface, if an analytical expression is known for the differential mass-sensitivity of the crystal and the erosion profile. Finally, results are presented that are in good agreement with previously published data, and it is concluded that this method holds the promise of enabling sputtering yield measurements at energies closer to the threshold energy in the very short term.

Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

DOE PAGES

Filatov, Michael; Liu, Fang; Martínez, Todd J.

2017-07-21

The state-averaged (SA) spin restricted ensemble referenced Kohn-Sham (REKS) method and its state interaction (SI) extension, SI-SA-REKS, enable one to describe correctly the shape of the ground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation reactions including features such as conical intersections crucial for theoretical modeling of non-adiabatic reactions. Until recently, application of the SA-REKS and SI-SA-REKS methods to modeling the dynamics of such reactions was obstructed due to the lack of the analytical energy derivatives. Here, the analytical derivatives of the individual SA-REKS and SI-SA-REKS energies are derived. The final analytic gradient expressions are formulated entirelymore » in terms of traces of matrix products and are presented in the form convenient for implementation in the traditional quantum chemical codes employing basis set expansions of the molecular orbitals. Finally, we will describe the implementation and benchmarking of the derived formalism in a subsequent article of this series.« less

An Operating Method Using Prediction of Photovoltaic Power for a Photovoltaic-Diesel Hybrid Power Generation System

NASA Astrophysics Data System (ADS)

Yamamoto, Shigehiro; Sumi, Kazuyoshi; Nishikawa, Eiichi; Hashimoto, Takeshi

This paper describes a novel operating method using prediction of photovoltaic (PV) power for a photovoltaic-diesel hybrid power generation system. The system is composed of a PV array, a storage battery, a bi-directional inverter and a diesel engine generator (DG). The proposed method enables the system to save fuel consumption by using PV energy effectively, reducing charge and discharge energy of the storage battery, and avoiding low-load operation of the DG. The PV power is simply predicted from a theoretical equation of solar radiation and the observed PV energy for a constant time before the prediction. The amount of fuel consumption of the proposed method is compared with that of other methods by a simulation based on measurement data of the PV power at an actual PV generation system for one year. The simulation results indicate that the amount of fuel consumption of the proposed method is smaller than that of any other methods, and is close to that of the ideal operation of the DG.

Hybrid organic-inorganic inks flatten the energy landscape in colloidal quantum dot solids

NASA Astrophysics Data System (ADS)

Liu, Mengxia; Voznyy, Oleksandr; Sabatini, Randy; García de Arquer, F. Pelayo; Munir, Rahim; Balawi, Ahmed Hesham; Lan, Xinzheng; Fan, Fengjia; Walters, Grant; Kirmani, Ahmad R.; Hoogland, Sjoerd; Laquai, Frédéric; Amassian, Aram; Sargent, Edward H.

2017-02-01

Bandtail states in disordered semiconductor materials result in losses in open-circuit voltage (Voc) and inhibit carrier transport in photovoltaics. For colloidal quantum dot (CQD) films that promise low-cost, large-area, air-stable photovoltaics, bandtails are determined by CQD synthetic polydispersity and inhomogeneous aggregation during the ligand-exchange process. Here we introduce a new method for the synthesis of solution-phase ligand-exchanged CQD inks that enable a flat energy landscape and an advantageously high packing density. In the solid state, these materials exhibit a sharper bandtail and reduced energy funnelling compared with the previous best CQD thin films for photovoltaics. Consequently, we demonstrate solar cells with higher Voc and more efficient charge injection into the electron acceptor, allowing the use of a closer-to-optimum bandgap to absorb more light. These enable the fabrication of CQD solar cells made via a solution-phase ligand exchange, with a certified power conversion efficiency of 11.28%. The devices are stable when stored in air, unencapsulated, for over 1,000 h.

Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

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

Wampler, William R.; Myers, Samuel M.; Modine, Normand A.

2017-09-01

The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

Atomic layer epitaxy of hematite on indium tin oxide for application in solar energy conversion

DOEpatents

Martinson, Alex B.; Riha, Shannon; Guo, Peijun; Emery, Jonathan D.

2016-07-12

A method to provide an article of manufacture of iron oxide on indium tin oxide for solar energy conversion. An atomic layer epitaxy method is used to deposit an uncommon bixbytite-phase iron (III) oxide (.beta.-Fe.sub.2O.sub.3) which is deposited at low temperatures to provide 99% phase pure .beta.-Fe.sub.2O.sub.3 thin films on indium tin oxide. Subsequent annealing produces pure .alpha.-Fe.sub.2O.sub.3 with well-defined epitaxy via a topotactic transition. These highly crystalline films in the ultra thin film limit enable high efficiency photoelectrochemical chemical water splitting.

Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.

PubMed

Reddy, M Rami; Singh, U C; Erion, Mark D

2004-05-26

Free-energy perturbation (FEP) is considered the most accurate computational method for calculating relative solvation and binding free-energy differences. Despite some success in applying FEP methods to both drug design and lead optimization, FEP calculations are rarely used in the pharmaceutical industry. One factor limiting the use of FEP is its low throughput, which is attributed in part to the dependence of conventional methods on the user's ability to develop accurate molecular mechanics (MM) force field parameters for individual drug candidates and the time required to complete the process. In an attempt to find an FEP method that could eventually be automated, we developed a method that uses quantum mechanics (QM) for treating the solute, MM for treating the solute surroundings, and the FEP method for computing free-energy differences. The thread technique was used in all transformations and proved to be essential for the successful completion of the calculations. Relative solvation free energies for 10 structurally diverse molecular pairs were calculated, and the results were in close agreement with both the calculated results generated by conventional FEP methods and the experimentally derived values. While considerably more CPU demanding than conventional FEP methods, this method (QM/MM-based FEP) alleviates the need for development of molecule-specific MM force field parameters and therefore may enable future automation of FEP-based calculations. Moreover, calculation accuracy should be improved over conventional methods, especially for calculations reliant on MM parameters derived in the absence of experimental data.

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

DOE PAGES

Osborn, David L.

2017-03-15

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential andmore » well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.« less

Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

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

Osborn, David L.

Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential andmore » well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.« less

Energy information systems (EIS): Technology costs, benefit, and best practice uses

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

Granderson, Jessica; Lin, Guanjing; Piette, Mary Ann

2013-11-26

Energy information systems are the web-based software, data acquisition hardware, and communication systems used to store, analyze, and display building energy data. They often include analysis methods such as baselining, benchmarking, load profiling, and energy anomaly detection. This report documents a large-scale assessment of energy information system (EIS) uses, costs, and energy benefits, based on a series of focused case study investigations that are synthesized into generalizable findings. The overall objective is to provide organizational decision makers with the information they need to make informed choices as to whether or not to invest in an EIS--a promising technology that canmore » enable up to 20 percent site energy savings, quick payback, and persistent low-energy performance when implemented as part of best-practice energy management programs.« less

An actuarial approach to retrofit savings in buildings

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

Subbarao, Krishnappa; Etingov, Pavel V.; Reddy, T. A.

An actuarial method has been developed for determining energy savings from retrofits from energy use data for a number of buildings. This method should be contrasted with the traditional method of using pre- and post-retrofit data on the same building. This method supports the U.S. Department of Energy Building Performance Database of real building performance data and related tools that enable engineering and financial practitioners to evaluate retrofits. The actuarial approach derives, from the database, probability density functions (PDFs) for energy savings from retrofits by creating peer groups for the user’s pre post buildings. From the energy use distribution ofmore » the two groups, the savings PDF is derived. This provides the basis for engineering analysis as well as financial risk analysis leading to investment decisions. Several technical issues are addressed: The savings PDF is obtained from the pre- and post-PDF through a convolution. Smoothing using kernel density estimation is applied to make the PDF more realistic. The low data density problem can be mitigated through a neighborhood methodology. Correlations between pre and post buildings are addressed to improve the savings PDF. Sample size effects are addressed through the Kolmogorov--Smirnov tests and quantile-quantile plots.« less

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics

NASA Astrophysics Data System (ADS)

Liu, Jie; Thiel, Walter

2018-04-01

We present an efficient implementation of configuration interaction with single excitations (CIS) for semiempirical orthogonalization-corrected OMx methods and standard modified neglect of diatomic overlap (MNDO)-type methods for the computation of vertical excitation energies as well as analytical gradients and nonadiabatic couplings. This CIS implementation is combined with Tully's fewest switches algorithm to enable surface hopping simulations of excited-state nonadiabatic dynamics. We introduce an accurate and efficient expression for the semiempirical evaluation of nonadiabatic couplings, which offers a significant speedup for medium-size molecules and is suitable for use in long nonadiabatic dynamics runs. As a pilot application, the semiempirical CIS implementation is employed to investigate ultrafast energy transfer processes in a phenylene ethynylene dendrimer model.

An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics.

PubMed

Liu, Jie; Thiel, Walter

2018-04-21

We present an efficient implementation of configuration interaction with single excitations (CIS) for semiempirical orthogonalization-corrected OMx methods and standard modified neglect of diatomic overlap (MNDO)-type methods for the computation of vertical excitation energies as well as analytical gradients and nonadiabatic couplings. This CIS implementation is combined with Tully's fewest switches algorithm to enable surface hopping simulations of excited-state nonadiabatic dynamics. We introduce an accurate and efficient expression for the semiempirical evaluation of nonadiabatic couplings, which offers a significant speedup for medium-size molecules and is suitable for use in long nonadiabatic dynamics runs. As a pilot application, the semiempirical CIS implementation is employed to investigate ultrafast energy transfer processes in a phenylene ethynylene dendrimer model.

Electric Energy Management in the Smart Home: Perspectives on Enabling Technologies and Consumer Behavior

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

Zipperer, Adam; Aloise-Young, Patricia A.; Suryanarayanan, Siddharth

2013-11-01

Smart homes hold the potential for increasing energy efficiency, decreasing costs of energy use, decreasing the carbon footprint by including renewable resources, and transforming the role of the occupant. At the crux of the smart home is an efficient electric energy management system that is enabled by emerging technologies in the electric grid and consumer electronics. This article presents a discussion of the state-of-the-art in electricity management in smart homes, the various enabling technologies that will accelerate this concept, and topics around consumer behavior with respect to energy usage.

Electric Energy Management in the Smart Home: Perspectives on Enabling Technologies and Consumer Behavior

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

Zipperer, A.; Aloise-Young, P. A.; Suryanarayanan, S.

2013-08-01

Smart homes hold the potential for increasing energy efficiency, decreasing costs of energy use, decreasing the carbon footprint by including renewable resources, and trans-forming the role of the occupant. At the crux of the smart home is an efficient electric energy management system that is enabled by emerging technologies in the electricity grid and consumer electronics. This article presents a discussion of the state-of-the-art in electricity management in smart homes, the various enabling technologies that will accelerate this concept, and topics around consumer behavior with respect to energy usage.

Controlling protein adsorption on graphene for cryo-EM using low-energy hydrogen plasmas

PubMed Central

Russo, Christopher J.; Passmore, Lori A.

2014-01-01

Despite its many favorable properties as a sample support for biological electron microscopy, graphene is not widely used because its hydrophobicity precludes reliable protein deposition. We describe a method to modify graphene using a low-energy hydrogen plasma, which reduces hydrophobicity without degrading the graphene lattice. We show that the use of plasma-treated graphene enables better control of protein distribution in ice for electron cryo-microscopy and improved image quality by reducing radiation-induced sample motion. PMID:24747813

Attosecond nonlinear optics using gigawatt-scale isolated attosecond pulses

PubMed Central

Takahashi, Eiji J.; Lan, Pengfei; Mücke, Oliver D.; Nabekawa, Yasuo; Midorikawa, Katsumi

2013-01-01

High-energy isolated attosecond pulses required for the most intriguing nonlinear attosecond experiments as well as for attosecond-pump/attosecond-probe spectroscopy are still lacking at present. Here we propose and demonstrate a robust generation method of intense isolated attosecond pulses, which enable us to perform a nonlinear attosecond optics experiment. By combining a two-colour field synthesis and an energy-scaling method of high-order harmonic generation, the maximum pulse energy of the isolated attosecond pulse reaches as high as 1.3 μJ. The generated pulse with a duration of 500 as, as characterized by a nonlinear autocorrelation measurement, is the shortest and highest-energy pulse ever with the ability to induce nonlinear phenomena. The peak power of our tabletop light source reaches 2.6 GW, which even surpasses that of an extreme-ultraviolet free-electron laser. PMID:24158092

Optimal subhourly electricity resource dispatch under multiple price signals with high renewable generation availability

DOE PAGES

Chassin, David P.; Behboodi, Sahand; Djilali, Ned

2018-01-28

This article proposes a system-wide optimal resource dispatch strategy that enables a shift from a primarily energy cost-based approach, to a strategy using simultaneous price signals for energy, power and ramping behavior. A formal method to compute the optimal sub-hourly power trajectory is derived for a system when the price of energy and ramping are both significant. Optimal control functions are obtained in both time and frequency domains, and a discrete-time solution suitable for periodic feedback control systems is presented. The method is applied to North America Western Interconnection for the planning year 2024, and it is shown that anmore » optimal dispatch strategy that simultaneously considers both the cost of energy and the cost of ramping leads to significant cost savings in systems with high levels of renewable generation: the savings exceed 25% of the total system operating cost for a 50% renewables scenario.« less

Optimal subhourly electricity resource dispatch under multiple price signals with high renewable generation availability

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

Chassin, David P.; Behboodi, Sahand; Djilali, Ned

This article proposes a system-wide optimal resource dispatch strategy that enables a shift from a primarily energy cost-based approach, to a strategy using simultaneous price signals for energy, power and ramping behavior. A formal method to compute the optimal sub-hourly power trajectory is derived for a system when the price of energy and ramping are both significant. Optimal control functions are obtained in both time and frequency domains, and a discrete-time solution suitable for periodic feedback control systems is presented. The method is applied to North America Western Interconnection for the planning year 2024, and it is shown that anmore » optimal dispatch strategy that simultaneously considers both the cost of energy and the cost of ramping leads to significant cost savings in systems with high levels of renewable generation: the savings exceed 25% of the total system operating cost for a 50% renewables scenario.« less

Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

DOE PAGES

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

2015-12-02

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

An improved reaction path optimization method using a chain of conformations

NASA Astrophysics Data System (ADS)

Asada, Toshio; Sawada, Nozomi; Nishikawa, Takuya; Koseki, Shiro

2018-05-01

The efficient fast path optimization (FPO) method is proposed to optimize the reaction paths on energy surfaces by using chains of conformations. No artificial spring force is used in the FPO method to ensure the equal spacing of adjacent conformations. The FPO method is applied to optimize the reaction path on two model potential surfaces. The use of this method enabled the optimization of the reaction paths with a drastically reduced number of optimization cycles for both potentials. It was also successfully utilized to define the MEP of the isomerization of the glycine molecule in water by FPO method.

Method and system for controlling a permanent magnet machine during fault conditions

DOEpatents

Krefta, Ronald John; Walters, James E.; Gunawan, Fani S.

2004-05-25

Method and system for controlling a permanent magnet machine driven by an inverter is provided. The method allows for monitoring a signal indicative of a fault condition. The method further allows for generating during the fault condition a respective signal configured to maintain a field weakening current even though electrical power from an energy source is absent during said fault condition. The level of the maintained field-weakening current enables the machine to operate in a safe mode so that the inverter is protected from excess voltage.

Development of optics for x-ray phase-contrast imaging of high energy density plasmas.

PubMed

Stutman, D; Finkenthal, M; Moldovan, N

2010-10-01

Phase-contrast or refraction-enhanced x-ray radiography can be useful for the diagnostic of low-Z high energy density plasmas, such as imploding inertial confinement fusion (ICF) pellets, due to its sensitivity to density gradients. To separate and quantify the absorption and refraction contributions to x-ray images, methods based on microperiodic optics, such as shearing interferometry, can be used. To enable applying such methods with the energetic x rays needed for ICF radiography, we investigate a new type of optics consisting of grazing incidence microperiodic mirrors. Using such mirrors, efficient phase-contrast imaging systems could be built for energies up to ∼100 keV. In addition, a simple lithographic method is proposed for the production of the microperiodic x-ray mirrors based on the difference in the total reflection between a low-Z substrate and a high-Z film. Prototype mirrors fabricated with this method show promising characteristics in laboratory tests.

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

NASA Astrophysics Data System (ADS)

Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

1997-09-01

In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

Application of Metamaterials to RF Energy Harvesting and Infrared Photodetection

NASA Astrophysics Data System (ADS)

Fowler, Clayton M.

Techniques for adapting metamaterials for the improvement of RF energy harvesting and infrared photodetection are demonstrated using experimental and computer simulation methods. Two methods for RF energy harvesting are experimentally demonstrated and supported by computer simulation. In the first method, a metamaterial perfect absorber (MPA) is made into a rectenna capable of harvesting RF energy and delivering power to a load by soldering Schottky diodes onto connected split ring resonator (SRR) structures composing the planar metasurface of the perfect absorber. The metamaterial rectenna is accompanied by a ground plane placed parallel to it, which forms a Fabry-Perot cavity between the metasurface and the ground plane. The Fabry-Perot cavity stores energy in the form of standing waves which is transferred to the SRR structures of the metasurface as AC currents that are rectified by the diodes to create DC power. This type of design enables highly efficient energy harvesting for low input power, creates a large antenna capture area, and uses elements with small electrical size, such that 100 uW of power (enough to operate simple devices) can be captured at ambient intensities 1 - 2 uW/cm2. Two designs using this method are presented, one that operates for linear polarizations at 0.9 GHz and a smaller polarization-independent design that operates around 1.5 GHz. In the second method, the energy stored in the standing waves of an MPA Fabry-Perot cavity is instead harvested by placing a separate energy harvesting antenna within the cavity. The cavity shapes and enhances the incident electric field, and then the separate energy harvesting antenna is designed to be inserted into the cavity so that its shape and/or radiation pattern matches the electric field lines within the cavity and maximally extracts the stored energy. This method allows for great customization of antenna design parameters, such as operating frequency, polarization dependence, and directionality, by swapping out different metasurface and antenna designs. Using this method, the amount of power harvested by a simple dipole rectenna placed within a cavity is improved by a factor of 18 as compared to what it would harvest by itself at an ambient intensity of 35 nW/cm2. Lastly, the addition of plasmonic structures to DWELL (quantum dot-in-a-well) infrared photodetectors is investigated by computer simulation. DWELL photodetectors have the potential to one day replace standard mercury cadmium telluride detectors by being cheaper alternatives with a higher operating temperature. The inclusion of gold plasmonic structure arrays into DWELL detectors enables excitation of surface plasmon polariton modes that increase the responsivity of the detector to incident infrared radiation. The peak responsivity of a DWELL detector is demonstrated to improve by a factor of 8 for a 1 mum thick layer of plasmonic structures and by a factor of 15 for a 2 mum thick layer. These works are steps forward in making RF energy harvesting practically useful and for improving infrared photodetector performance.

[Detection of protein-protein interactions by FRET and BRET methods].

PubMed

Matoulková, E; Vojtěšek, B

2014-01-01

Nowadays, in vivo protein-protein interaction studies have become preferable detecting meth-ods that enable to show or specify (already known) protein interactions and discover their inhibitors. They also facilitate detection of protein conformational changes and discovery or specification of signaling pathways in living cells. One group of in vivo methods enabling these findings is based on fluorescent resonance energy transfer (FRET) and its bio-luminescent modification (BRET). They are based on visualization of protein-protein interactions via light or enzymatic excitation of fluorescent or bio-luminescent proteins. These methods allow not only protein localization within the cell or its organelles (or small animals) but they also allow us to quantify fluorescent signals and to discover weak or strong interaction partners. In this review, we explain the principles of FRET and BRET, their applications in the characterization of protein-protein interactions and we describe several findings using these two methods that clarify molecular and cellular mechanisms and signals related to cancer biology.

3DHZETRN: Inhomogeneous Geometry Issues

NASA Technical Reports Server (NTRS)

Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.

2017-01-01

Historical methods for assessing radiation exposure inside complicated geometries for space applications were limited by computational constraints and lack of knowledge associated with nuclear processes occurring over a broad range of particles and energies. Various methods were developed and utilized to simplify geometric representations and enable coupling with simplified but efficient particle transport codes. Recent transport code development efforts, leading to 3DHZETRN, now enable such approximate methods to be carefully assessed to determine if past exposure analyses and validation efforts based on those approximate methods need to be revisited. In this work, historical methods of representing inhomogeneous spacecraft geometry for radiation protection analysis are first reviewed. Two inhomogeneous geometry cases, previously studied with 3DHZETRN and Monte Carlo codes, are considered with various levels of geometric approximation. Fluence, dose, and dose equivalent values are computed in all cases and compared. It is found that although these historical geometry approximations can induce large errors in neutron fluences up to 100 MeV, errors on dose and dose equivalent are modest (<10%) for the cases studied here.

Adaptive acoustic energy delivery to near and far fields using foldable, tessellated star transducers

NASA Astrophysics Data System (ADS)

Zou, Chengzhe; Harne, Ryan L.

2017-05-01

Methods of guiding acoustic energy arbitrarily through space have long relied on digital controls to meet performance needs. Yet, more recent attention to adaptive structures with unique spatial configurations has motivated mechanical signal processing (MSP) concepts that may not be subjected to the same functional and performance limitations as digital acoustic beamforming counterparts. The periodicity of repeatable structural reconfiguration enabled by origami-inspired tessellated architectures turns attention to foldable platforms as frameworks for MSP development. This research harnesses principles of MSP to study a tessellated, star-shaped acoustic transducer constituent that provides on-demand control of acoustic energy guiding via folding-induced shape reconfiguration. An analytical framework is established to probe the roles of mechanical and acoustic geometry on the far field directivity and near field focusing of sound energy. Following validation by experiments and verification by simulations, parametric studies are undertaken to uncover relations between constituent topology and acoustic energy delivery to arbitrary points in the free field. The adaptations enabled by folding of the star-shaped transducer reveal capability for restricting sound energy to angular regions in the far field while also introducing means to modulate sound energy by three orders-of-magnitude to locations near to the transducer surface. In addition, the modeling philosophy devised here provides a valuable approach to solve general sound radiation problems for foldable, tessellated acoustic transducer constituents of arbitrary geometry.

Charge Management Optimization for Future TOU Rates: Preprint

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

Zhang, Jiucai; Markel, Tony

2016-07-01

The effectiveness of future time of use (TOU) rates to enable managed charging for providing demand response depends on the vehicle's flexibility and the benefits to owners. This paper adopts opportunity, delayed, and smart charging methods to quantify these impacts, flexibilities, and benefits. Simulation results show that delayed and smart charging methods can shift most charging events to lower TOU rate periods without compromising the charged energy and individual driver mobility needs.

Ab initio calculation of the G peak intensity of graphene: Laser-energy and Fermi-energy dependence and importance of quantum interference effects

NASA Astrophysics Data System (ADS)

Reichardt, Sven; Wirtz, Ludger

2017-05-01

We present the results of a diagrammatic, fully ab initio calculation of the G peak intensity of graphene. The flexibility and generality of our approach enables us to go beyond the previous analytical calculations in the low-energy regime. We study the laser and Fermi energy dependence of the G peak intensity and analyze the contributions from resonant and nonresonant electronic transitions. In particular, we explicitly demonstrate the importance of quantum interference and nonresonant states for the G peak process. Our method of analysis and computational concept is completely general and can easily be applied to study other materials as well.

Low to high temperature energy conversion system

NASA Technical Reports Server (NTRS)

Miller, C. G. (Inventor)

1977-01-01

A method for converting heat energy from low temperature heat sources to higher temperature was developed. It consists of a decomposition chamber in which ammonia is decomposed into hydrogen and nitrogen by absorbing heat of decomposition from a low temperature energy source. A recombination reaction then takes place which increases the temperature of a fluid significantly. The system is of use for the efficient operation of compact or low capital investment turbine driven electrical generators, or in other applications, to enable chemical reactions that have a critical lower temperature to be used. The system also recovers heat energy from low temperature heat sources, such as solar collectors or geothermal sources, and converts it to high temperatures.

Performance verification of network function virtualization in software defined optical transport networks

NASA Astrophysics Data System (ADS)

Zhao, Yongli; Hu, Liyazhou; Wang, Wei; Li, Yajie; Zhang, Jie

2017-01-01

With the continuous opening of resource acquisition and application, there are a large variety of network hardware appliances deployed as the communication infrastructure. To lunch a new network application always implies to replace the obsolete devices and needs the related space and power to accommodate it, which will increase the energy and capital investment. Network function virtualization1 (NFV) aims to address these problems by consolidating many network equipment onto industry standard elements such as servers, switches and storage. Many types of IT resources have been deployed to run Virtual Network Functions (vNFs), such as virtual switches and routers. Then how to deploy NFV in optical transport networks is a of great importance problem. This paper focuses on this problem, and gives an implementation architecture of NFV-enabled optical transport networks based on Software Defined Optical Networking (SDON) with the procedure of vNFs call and return. Especially, an implementation solution of NFV-enabled optical transport node is designed, and a parallel processing method for NFV-enabled OTN nodes is proposed. To verify the performance of NFV-enabled SDON, the protocol interaction procedures of control function virtualization and node function virtualization are demonstrated on SDON testbed. Finally, the benefits and challenges of the parallel processing method for NFV-enabled OTN nodes are simulated and analyzed.

1H-detected MAS solid-state NMR experiments enable the simultaneous mapping of rigid and dynamic domains of membrane proteins

NASA Astrophysics Data System (ADS)

Gopinath, T.; Nelson, Sarah E. D.; Veglia, Gianluigi

2017-12-01

Magic angle spinning (MAS) solid-state NMR (ssNMR) spectroscopy is emerging as a unique method for the atomic resolution structure determination of native membrane proteins in lipid bilayers. Although 13C-detected ssNMR experiments continue to play a major role, recent technological developments have made it possible to carry out 1H-detected experiments, boosting both sensitivity and resolution. Here, we describe a new set of 1H-detected hybrid pulse sequences that combine through-bond and through-space correlation elements into single experiments, enabling the simultaneous detection of rigid and dynamic domains of membrane proteins. As proof-of-principle, we applied these new pulse sequences to the membrane protein phospholamban (PLN) reconstituted in lipid bilayers under moderate MAS conditions. The cross-polarization (CP) based elements enabled the detection of the relatively immobile residues of PLN in the transmembrane domain using through-space correlations; whereas the most dynamic region, which is in equilibrium between folded and unfolded states, was mapped by through-bond INEPT-based elements. These new 1H-detected experiments will enable one to detect not only the most populated (ground) states of biomacromolecules, but also sparsely populated high-energy (excited) states for a complete characterization of protein free energy landscapes.

Effects of Energy Chirp on Echo-Enabled Harmonic Generation Free-Electron Lasers

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

Huang, Z.; Ratner, D.; Stupakov, G.

2009-02-23

We study effects of energy chirp on echo-enabled harmonic generation (EEHG). Analytical expressions are compared with numerical simulations for both harmonic and bunching factors. We also discuss the EEHG free-electron laser bandwidth increase due to an energy-modulated beam and its pulse length dependence on the electron energy chirp.

Layer-by-Layer Enabled Nanomaterials for Chemical Sensing and Energy Conversion

NASA Astrophysics Data System (ADS)

Paterno, Leonardo G.; Soler, Maria A. G.

2013-06-01

The layer-by-layer (LbL) technique is a wet chemical method for the assembly of ultrathin films, with thicknesses up to 100 nm. This method is based on the successive transfer of molecular layers to a solid substrate that is dipped into cationic and anionic solutions in an alternating fashion. The adsorption is mainly driven by electrostatic interactions so that many molecular and nanomaterial systems can be engineered under this method. Moreover, it is inexpensive, can be easily performed, and does not demand sophisticated equipment or clean rooms. The most explored use of the LbL technique is to build up molecular devices for chemical sensing and energy conversion. Both applications require ultrathin films where specific elements must be organized with high control of thickness and spatial distribution, preferably in the nanolength and mesolength scales. In chemical sensors, the LbL technique is employed to assemble specific sensoactive materials such as conjugated polymers, enzymes, and immunological elements onto appropriated electrodes. Molecular recognition events are thus transduced by the assembled sensoactive layer. In energy-conversion devices, the LbL technique can be employed to fabricate different device's parts including electrodes, active layers, and auxiliary layers. In both applications, the devices' performance can be fully modulated and improved by simply varying film thickness and molecular architecture. The present review article highlights the main features of the LbL technique and provides a brief description of different (bio)chemical sensors, solar cells, and organic light-emitting diodes enabled by the LbL approach.

Exploring the folding free energy landscape of a β-hairpin miniprotein, chignolin, using multiscale free energy landscape calculation method.

PubMed

Harada, Ryuhei; Kitao, Akio

2011-07-14

The folding process for a β-hairpin miniprotein, chignolin, was investigated by free energy landscape (FEL) calculations using the recently proposed multiscale free energy landscape calculation method (MSFEL). First, coarse-grained molecular dynamics simulations searched a broad conformational space, then multiple independent, all-atom molecular dynamics simulations with explicit solvent determined the detailed local FEL using massively distributed computing. The combination of the two models enabled efficient calculation of the free energy landscapes. The MSFEL analysis showed that chignolin has an intermediate state as well as a misfolded state. The folding process is initiated by the formation of a β-hairpin turn, followed by the formation of contacts in the hydrophobic core between Tyr2 and Trp9. Furthermore, mutation of Tyr2 shifts the population to the misfolded conformation. The results indicate that the hydrophobic core plays an important role in stabilizing the native state of chignolin. © 2011 American Chemical Society

An overview of distributed microgrid state estimation and control for smart grids.

PubMed

Rana, Md Masud; Li, Li

2015-02-12

Given the significant concerns regarding carbon emission from the fossil fuels, global warming and energy crisis, the renewable distributed energy resources (DERs) are going to be integrated in the smart grid. This grid can spread the intelligence of the energy distribution and control system from the central unit to the long-distance remote areas, thus enabling accurate state estimation (SE) and wide-area real-time monitoring of these intermittent energy sources. In contrast to the traditional methods of SE, this paper proposes a novel accuracy dependent Kalman filter (KF) based microgrid SE for the smart grid that uses typical communication systems. Then this article proposes a discrete-time linear quadratic regulation to control the state deviations of the microgrid incorporating multiple DERs. Therefore, integrating these two approaches with application to the smart grid forms a novel contributions in green energy and control research communities. Finally, the simulation results show that the proposed KF based microgrid SE and control algorithm provides an accurate SE and control compared with the existing method.

A new ChainMail approach for real-time soft tissue simulation.

PubMed

Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2016-07-03

This paper presents a new ChainMail method for real-time soft tissue simulation. This method enables the use of different material properties for chain elements to accommodate various materials. Based on the ChainMail bounding region, a new time-saving scheme is developed to improve computational efficiency for isotropic materials. The proposed method also conserves volume and strain energy. Experimental results demonstrate that the proposed ChainMail method can not only accommodate isotropic, anisotropic and heterogeneous materials but also model incompressibility and relaxation behaviors of soft tissues. Further, the proposed method can achieve real-time computational performance.

Fenestration system energy performance research, implementation, and international harmonization

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

McGowan, Raymond F

The research conducted by the NFRC and its contractors adds significantly to the understanding of several areas of investigation. NFRC enables manufacturers to rate fenestration energy performance to comply with building energy codes, participate in ENERGY STAR, and compete fairly. NFRC continuously seeks to improve its ratings and also seeks to simplify the rating process. Several research projects investigated rating improvement potential such as • Complex Product VT Rating Research • Window 6 and Therm 6 Validation Research Project • Complex Product VT Rating Research Conclusions from these research projects led to important changes and increased confidence in the existingmore » NFRC rating process. Conclusions from the Window 6/Therm 6 project will enable window manufacturers to rate an expanded array of products and improve existing ratings. Some research lead to an improved new rating method called the Component Modeling Approach. A primary goal of the CMA was a simplification of the commercial energy rating process to increase participation and make the commercial industry more competitive and code compliant. The project below contributed towards CMA development: • Component Modeling Approach Condensation Resistance Research NFRC continues to implement the Component Modeling Approach program. The program includes the CMA software tool, CMAST, and several procedural documents to govern the certification process. This significant accomplishment was a response the commercial fenestration industry’s need for a simplification of the present NFRC energy rating method (named site built). To date, most commercial fenestration is self-rated by a variety of techniques. The CMA enables commercial fenestration manufacturers to rate according to the NFRC 100/200 as most commercial energy codes require. International Harmonization NFRC achieved significant international harmonization success by continuing its licensing agreements with the Australian Fenestration Rating Council and the Association of Architectural Aluminum Manufacturers of South Africa (AAAMSA) to produce NFRC certified product ratings in their respective nations. NFRC worked in several other nations to introduce the NFRC ratings system: • India • China • Japan • Canada • Thailand • South Africa • Brazil • Korea NFRC attended or hosted several meetings in each of these nations establishing academic, commercial, industrial, and governmental contacts. NFRC presented the NFRC process and then necessary infrastructure steps necessary to achieve harmonization with the NFRC labeling system. NFRC looks forward to continued work toward harmonization in these nations and potentially others.« less

A multi-harmonic generalized energy balance method for studying autonomous oscillations of nonlinear conservative systems

NASA Astrophysics Data System (ADS)

Balaji, Nidish Narayanaa; Krishna, I. R. Praveen; Padmanabhan, C.

2018-05-01

The Harmonic Balance Method (HBM) is a frequency-domain based approximation approach used for obtaining the steady state periodic behavior of forced dynamical systems. Intrinsically these systems are non-autonomous and the method offers many computational advantages over time-domain methods when the fundamental period of oscillation is known (generally fixed as the forcing period itself or a corresponding sub-harmonic if such behavior is expected). In the current study, a modified approach, based on He's Energy Balance Method (EBM), is applied to obtain the periodic solutions of conservative systems. It is shown that by this approach, periodic solutions of conservative systems on iso-energy manifolds in the phase space can be obtained very efficiently. The energy level provides the additional constraint on the HBM formulation, which enables the determination of the period of the solutions. The method is applied to the linear harmonic oscillator, a couple of nonlinear oscillators, the elastic pendulum and the Henon-Heiles system. The approach is used to trace the bifurcations of the periodic solutions of the last two, being 2 degree-of-freedom systems demonstrating very rich dynamical behavior. In the process, the advantages offered by the current formulation of the energy balance is brought out. A harmonic perturbation approach is used to evaluate the stability of the solutions for the bifurcation diagram.

IEA EBC annex 53: Total energy use in buildings—Analysis and evaluation methods

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

Yoshino, Hiroshi; Hong, Tianzhen; Nord, Natasa

One of the most significant barriers to achieving deep building energy efficiency is a lack of knowledge about the factors determining energy use. In fact, there is often a significant discrepancy between designed and real energy use in buildings, which is poorly understood but are believed to have more to do with the role of human behavior than building design. Building energy use is mainly influenced by six factors: climate, building envelope, building services and energy systems, building operation and maintenance, occupants’ activities and behavior, and indoor environmental quality. In the past, much research focused on the first three factors.more » However, the next three human-related factors can have an influence as significant as the first three. Annex 53 employed an interdisciplinary approach, integrating building science, architectural engineering, computer modeling and simulation, and social and behavioral science to develop and apply methods to analyze and evaluate the real energy use in buildings considering the six influencing factors. Finally, outcomes from Annex 53 improved understanding and strengthen knowledge regarding the robust prediction of total energy use in buildings, enabling reliable quantitative assessment of energy-savings measures, policies, and techniques.« less

IEA EBC annex 53: Total energy use in buildings—Analysis and evaluation methods

DOE PAGES

Yoshino, Hiroshi; Hong, Tianzhen; Nord, Natasa

2017-07-18

One of the most significant barriers to achieving deep building energy efficiency is a lack of knowledge about the factors determining energy use. In fact, there is often a significant discrepancy between designed and real energy use in buildings, which is poorly understood but are believed to have more to do with the role of human behavior than building design. Building energy use is mainly influenced by six factors: climate, building envelope, building services and energy systems, building operation and maintenance, occupants’ activities and behavior, and indoor environmental quality. In the past, much research focused on the first three factors.more » However, the next three human-related factors can have an influence as significant as the first three. Annex 53 employed an interdisciplinary approach, integrating building science, architectural engineering, computer modeling and simulation, and social and behavioral science to develop and apply methods to analyze and evaluate the real energy use in buildings considering the six influencing factors. Finally, outcomes from Annex 53 improved understanding and strengthen knowledge regarding the robust prediction of total energy use in buildings, enabling reliable quantitative assessment of energy-savings measures, policies, and techniques.« less

Web-based remote sensing of building energy performance

NASA Astrophysics Data System (ADS)

Martin, William; Nassiopoulos, Alexandre; Le Cam, Vincent; Kuate, Raphaël; Bourquin, Frédéric

2013-04-01

The present paper describes the design and the deployment of an instrumentation system enabling the energy monitoring of a building in a smart-grid context. The system is based on a network of wireless low power IPv6 sensors. Ambient temperature and electrical power for heating are measured. The management, storage, visualisation and treatment of the data is done through a web-based application that can be deployed as an online web service. The same web-based framework enables the acquisition of distant measured data such as those coming from a nearby weather station. On-site sensor and weather station data are then adequately treated based on inverse identification methods. The algorithms aim at determining the parameters of a numerical model suitable for a short-time horizon prediction of indoor climate. The model is based on standard multi-zone modelling assumptions and takes into account solar, airflow and conductive transfers. It was specially designed to render accurately inertia effects that are used in a demand-response strategy. All the hardware or software technologies that are used in the system are open and low cost so that they comply with the constraints of on-site deployment in buildings. The measured data as well as the model predictions can be accessed ubiquously through the web. This feature enables to consider a wide range of energy management applications at the disctrict, city or national level. The entire system has been deployed and tested in an experimental office building in Angers, France. It demonstrates the potential of ICT technologies to enable remotely controlled monitoring and surveillance in real time.

Development of a Novel Guided Wave Generation System Using a Giant Magnetostrictive Actuator for Nondestructive Evaluation

PubMed Central

Luo, Mingzhang; Li, Weijie; Wang, Junming; Chen, Xuemin; Song, Gangbing

2018-01-01

As a common approach to nondestructive testing and evaluation, guided wave-based methods have attracted much attention because of their wide detection range and high detection efficiency. It is highly desirable to develop a portable guided wave testing system with high actuating energy and variable frequency. In this paper, a novel giant magnetostrictive actuator with high actuation power is designed and implemented, based on the giant magnetostrictive (GMS) effect. The novel GMS actuator design involves a conical energy-focusing head that can focus the amplified mechanical energy generated by the GMS actuator. This design enables the generation of stress waves with high energy, and the focusing of the generated stress waves on the test object. The guided wave generation system enables two kinds of output modes: the coded pulse signal and the sweep signal. The functionality and the advantages of the developed system are validated through laboratory testing in the quality assessment of rock bolt-reinforced structures. In addition, the developed GMS actuator and the supporting system are successfully implemented and applied in field tests. The device can also be used in other nondestructive testing and evaluation applications that require high-power stress wave generation. PMID:29510540

Efficient solar-to-fuels production from a hybrid microbial-water-splitting catalyst system.

PubMed

Torella, Joseph P; Gagliardi, Christopher J; Chen, Janice S; Bediako, D Kwabena; Colón, Brendan; Way, Jeffery C; Silver, Pamela A; Nocera, Daniel G

2015-02-24

Photovoltaic cells have considerable potential to satisfy future renewable-energy needs, but efficient and scalable methods of storing the intermittent electricity they produce are required for the large-scale implementation of solar energy. Current solar-to-fuels storage cycles based on water splitting produce hydrogen and oxygen, which are attractive fuels in principle but confront practical limitations from the current energy infrastructure that is based on liquid fuels. In this work, we report the development of a scalable, integrated bioelectrochemical system in which the bacterium Ralstonia eutropha is used to efficiently convert CO2, along with H2 and O2 produced from water splitting, into biomass and fusel alcohols. Water-splitting catalysis was performed using catalysts that are made of earth-abundant metals and enable low overpotential water splitting. In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plants. Moreover, engineering of R. eutropha enabled production of the fusel alcohol isopropanol at up to 216 mg/L, the highest bioelectrochemical fuel yield yet reported by >300%. This work demonstrates that catalysts of biotic and abiotic origin can be interfaced to achieve challenging chemical energy-to-fuels transformations.

Development of a Novel Guided Wave Generation System Using a Giant Magnetostrictive Actuator for Nondestructive Evaluation.

PubMed

Luo, Mingzhang; Li, Weijie; Wang, Junming; Wang, Ning; Chen, Xuemin; Song, Gangbing

2018-03-04

As a common approach to nondestructive testing and evaluation, guided wave-based methods have attracted much attention because of their wide detection range and high detection efficiency. It is highly desirable to develop a portable guided wave testing system with high actuating energy and variable frequency. In this paper, a novel giant magnetostrictive actuator with high actuation power is designed and implemented, based on the giant magnetostrictive (GMS) effect. The novel GMS actuator design involves a conical energy-focusing head that can focus the amplified mechanical energy generated by the GMS actuator. This design enables the generation of stress waves with high energy, and the focusing of the generated stress waves on the test object. The guided wave generation system enables two kinds of output modes: the coded pulse signal and the sweep signal. The functionality and the advantages of the developed system are validated through laboratory testing in the quality assessment of rock bolt-reinforced structures. In addition, the developed GMS actuator and the supporting system are successfully implemented and applied in field tests. The device can also be used in other nondestructive testing and evaluation applications that require high-power stress wave generation.

Examining the Effect of Enactment of a Geospatial Curriculum on Students' Geospatial Thinking and Reasoning

NASA Astrophysics Data System (ADS)

Bodzin, Alec M.; Fu, Qiong; Kulo, Violet; Peffer, Tamara

2014-08-01

A potential method for teaching geospatial thinking and reasoning (GTR) is through geospatially enabled learning technologies. We developed an energy resources geospatial curriculum that included learning activities with geographic information systems and virtual globes. This study investigated how 13 urban middle school teachers implemented and varied the enactment of the curriculum with their students and investigated which teacher- and student-level factors accounted for students' GTR posttest achievement. Data included biweekly implementation surveys from teachers and energy resources content and GTR pre- and posttest achievement measures from 1,049 students. Students significantly increased both their energy resources content knowledge and their GTR skills related to energy resources at the end of the curriculum enactment. Both multiple regression and hierarchical linear modeling found that students' initial GTR abilities and gain in energy content knowledge were significantly explanatory variables for their geospatial achievement at the end of curriculum enactment, p < .001. Teacher enactment factors, including adherence to implementing the critical components of the curriculum or the number of years the teachers had taught the curriculum, did not have significant effects on students' geospatial posttest achievement. The findings from this study provide support that learning with geospatially enabled learning technologies can support GTR with urban middle-level learners.

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.

Parameters Free Computational Characterization of Defects in Transition Metal Oxides with Diffusion Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R.; Reboredo, Fernando

Materials based on transition metal oxides (TMO's) are among the most challenging systems for computational characterization. Reliable and practical computations are possible by directly solving the many-body problem for TMO's with quantum Monte Carlo (QMC) methods. These methods are very computationally intensive, but recent developments in algorithms and computational infrastructures have enabled their application to real materials. We will show our efforts on the application of the diffusion quantum Monte Carlo (DMC) method to study the formation of defects in binary and ternary TMO and heterostructures of TMO. We will also outline current limitations in hardware and algorithms. This work is supported by the Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. Department of Energy (DOE).

Low-energy electron irradiation induced top-surface nanocrystallization of amorphous carbon film

NASA Astrophysics Data System (ADS)

Chen, Cheng; Fan, Xue; Diao, Dongfeng

2016-10-01

We report a low-energy electron irradiation method to nanocrystallize the top-surface of amorphous carbon film in electron cyclotron resonance plasma system. The nanostructure evolution of the carbon film as a function of electron irradiation density and time was examined by transmission electron microscope (TEM) and Raman spectroscopy. The results showed that the electron irradiation gave rise to the formation of sp2 nanocrystallites in the film top-surface within 4 nm thickness. The formation of sp2 nanocrystallite was ascribed to the inelastic electron scattering in the top-surface of carbon film. The frictional property of low-energy electron irradiated film was measured by a pin-on-disk tribometer. The sp2 nanocrystallized top-surface induced a lower friction coefficient than that of the original pure amorphous film. This method enables a convenient nanocrystallization of amorphous surface.

Replacement of SSE with NASA's POWER Project GIS-enabled Web Data Portal

Atmospheric Science Data Center

2018-04-30

Replacement of SSE with NASA's POWER Project GIS-enabled Web Data Portal Friday, March ... 2018 Replacement of SSE (Release 6) with NASA's Prediction of Worldwide Energy Resource (POWER) Project GIS-enabled Web ... Worldwide Energy Resource (POWER) Project funded largely by NASA Earth Applied Sciences program.   The new POWER web portal ...

Normalization of laser-induced breakdown spectroscopy spectra using a plastic optical fiber light collector and acoustic sensor device.

PubMed

Anabitarte, Francisco; Rodríguez-Cobo, Luis; López-Higuera, José-Miguel; Cobo, Adolfo

2012-12-01

To estimate the acoustic plasma energy in laser-induced breakdown spectroscopy (LIBS) experiments, a light collecting and acoustic sensing device based on a coil of plastic optical fiber (POF) is proposed. The speckle perturbation induced by the plasma acoustic energy was monitored using a CCD camera placed at the end of a coil of multimode POF and processed with an intraimage contrast ratio method. The results were successfully verified with the acoustic energy measured by a reference microphone. The proposed device is useful for normalizing LIBS spectra, enabling a better estimation of the sample's chemical composition.

Method and apparatus for coherent imaging of infrared energy

DOEpatents

Hutchinson, Donald P.

1998-01-01

A coherent camera system performs ranging, spectroscopy, and thermal imaging. Local oscillator radiation is combined with target scene radiation to enable heterodyne detection by the coherent camera's two-dimensional photodetector array. Versatility enables deployment of the system in either a passive mode (where no laser energy is actively transmitted toward the target scene) or an active mode (where a transmitting laser is used to actively illuminate the target scene). The two-dimensional photodetector array eliminates the need to mechanically scan the detector. Each element of the photodetector array produces an intermediate frequency signal that is amplified, filtered, and rectified by the coherent camera's integrated circuitry. By spectroscopic examination of the frequency components of each pixel of the detector array, a high-resolution, three-dimensional or holographic image of the target scene is produced for applications such as air pollution studies, atmospheric disturbance monitoring, and military weapons targeting.

Method and apparatus for coherent imaging of infrared energy

DOEpatents

Hutchinson, D.P.

1998-05-12

A coherent camera system performs ranging, spectroscopy, and thermal imaging. Local oscillator radiation is combined with target scene radiation to enable heterodyne detection by the coherent camera`s two-dimensional photodetector array. Versatility enables deployment of the system in either a passive mode (where no laser energy is actively transmitted toward the target scene) or an active mode (where a transmitting laser is used to actively illuminate the target scene). The two-dimensional photodetector array eliminates the need to mechanically scan the detector. Each element of the photodetector array produces an intermediate frequency signal that is amplified, filtered, and rectified by the coherent camera`s integrated circuitry. By spectroscopic examination of the frequency components of each pixel of the detector array, a high-resolution, three-dimensional or holographic image of the target scene is produced for applications such as air pollution studies, atmospheric disturbance monitoring, and military weapons targeting. 8 figs.

WEC Design Response Toolbox v. 1.0

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

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

2016-03-30

The WEC Design Response Toolbox (WDRT) is a numerical toolbox for design-response analysis of wave energy converters (WECs). The WDRT was developed during a series of efforts to better understand WEC survival design. The WDRT has been designed as a tool for researchers and developers, enabling the straightforward application of statistical and engineering methods. The toolbox includes methods for short-term extreme response, environmental characterization, long-term extreme response and risk analysis, fatigue, and design wave composition.

Formation of Yttrium Oxysulfide Phosphor at Room Temperature

NASA Astrophysics Data System (ADS)

Shoji, Masahiko; Sakurai, Kenji

2005-12-01

Europium-doped yttrium oxysulfide (Y2O2S:Eu) phosphor was successfully synthesized at room temperature from yttrium oxide, europium oxide, and sulfur. The method employs high-energy ball milling to enable a substitution reaction between oxygen and sulfur, unlike conventional methods, such as heating in a sulfurizing atmosphere. It was found that the material is fluorescent through X-ray irradiation, and the luminescence spectra exhibit four peaks in the wavelength region from 500 to 800 nm.

Design of electrolyzer for carbon dioxide conversion to fuels and chemicals

NASA Astrophysics Data System (ADS)

Rosen, Jonathan S.

The stabilization of global atmospheric CO2 levels requires a transition towards a renewable energy based economy as well as methods for handling current CO2 output from fossil fuels. Challenges with renewable energy intermittency have thus far limited the use of these alternative energy sources to only a fraction of the current energy portfolio. To enable more widespread use of renewable energy systems, methods of large scale energy storage must be developed to store excess renewable energy when demand is low and allow for combined use of energy storage and renewable systems when demand is high. To date, no one technique has demonstrated energy storage methods on the gigawatt scale needed for integration with renewable sources; therefore the development of suitable energy storage technologies, such as CO2 electrolysis to fuels is needed. In this work, research efforts have focused on two major thrusts related to electrochemical methods of CO 2 conversion to fuels. The first thrust focuses on the synthesis and design of highly efficient anode and cathode catalysts with emphasis on understanding structure-property relationships. A second thrust focuses on the design of novel electrochemical devices for CO2 conversion and integration of synthesized materials into flow cell systems. On the anode side, the synthesis of highly active catalysts using abundant transition metals is crucial to reducing capital costs and enabling widespread use of electrochemical CO2 conversion devices. Highly active mesoporous Co3O4 and metal-substituted Co3O4 water oxidation catalysts were designed to investigate the role of the spinel structure on water oxidation activity. Further analysis of metal substituted samples reveal the importance of the octahedral sites in the spinel structure, which was later used to design an Mg-Co3O4 sample with improved water oxidation activity. The design of efficient cathode materials which can selectivity reduce CO2 to fuels and chemicals is critical to the widespread use of CO2 electrolysis. A nanoporous Ag material was synthesized through a dealloying technique able to operate with less than 0.5 V overpotential and high selectivity towards CO. CO is a valuable intermediate chemical which can used in Fischer-Tropsch or Gas-to-liquids technologies to produce liquids fuels. A detailed investigation of nanostructured Ag catalysts found stepped sites to be responsible for enhanced CO2 reduction activity due to improved stabilization of the COOH intermediate on the catalyst surface. In addition, an low-cost Zn dendrite electrocatalyst was developed using an electroplating technique. Low coordinated sites formed through electrodeposition demonstrated the suppression of hydrogen evolution while maintaining CO activity. The Zn dendrite electrocatalyst was further examined using a newly developed in situ X-ray absorption technique able to probe catalyst stability and crystalline structure under CO2 reduction operating conditions. A final hurdle in the realization of CO2 electrolysis technologies is the integration of catalysts into working flow cell devices. To address this issue and enable testing in a practical system, a highly efficient and robust CO2 electrolysis flow cell was designed including the scale up of the previous nanoporous Ag synthesis procedure. Using the modified porous Ag catalyst, currents in the Amp regime were demonstrated approaching rates needed for energy storage applications. Stability on the order of days was successfully demonstrated due to use of robust system components and conditions suitable for process scale up.

Energy Efficient Real-Time Scheduling Using DPM on Mobile Sensors with a Uniform Multi-Cores

PubMed Central

Kim, Youngmin; Lee, Chan-Gun

2017-01-01

In wireless sensor networks (WSNs), sensor nodes are deployed for collecting and analyzing data. These nodes use limited energy batteries for easy deployment and low cost. The use of limited energy batteries is closely related to the lifetime of the sensor nodes when using wireless sensor networks. Efficient-energy management is important to extending the lifetime of the sensor nodes. Most effort for improving power efficiency in tiny sensor nodes has focused mainly on reducing the power consumed during data transmission. However, recent emergence of sensor nodes equipped with multi-cores strongly requires attention to be given to the problem of reducing power consumption in multi-cores. In this paper, we propose an energy efficient scheduling method for sensor nodes supporting a uniform multi-cores. We extend the proposed T-Ler plane based scheduling for global optimal scheduling of a uniform multi-cores and multi-processors to enable power management using dynamic power management. In the proposed approach, processor selection for a scheduling and mapping method between the tasks and processors is proposed to efficiently utilize dynamic power management. Experiments show the effectiveness of the proposed approach compared to other existing methods. PMID:29240695

Challenges and opportunities for implementing sustainable energy strategies in coastal communities of Baja California Sur, Mexico

NASA Astrophysics Data System (ADS)

Etcheverry, Jose R.

This dissertation explores the potential of renewable energy and efficiency strategies to solve the energy challenges faced by the people living in the biosphere reserve of El Vizcaino, which is located in the North Pacific region of the Mexican state of Baja California Sur. This research setting provides a practical analytical milieu to understand better the multiple problems faced by practitioners and agencies trying to implement sustainable energy solutions in Mexico. The thesis starts with a literature review (chapter two) that examines accumulated international experience regarding the development of renewable energy projects as a prelude to identifying the most salient implementation barriers impeding this type of initiatives. Two particularly salient findings from the literature review include the importance of considering gender issues in energy analysis and the value of using participatory research methods. These findings informed fieldwork design and the analytical framework of the dissertation. Chapter three surveys electricity generation as well as residential and commercial electricity use in nine coastal communities located in El Vizcaino. Chapter three summarizes the fieldwork methodology used, which relies on a mix of qualitative and quantitative research methods that aim at enabling a gender-disaggregated analysis to describe more accurately local energy uses, needs, and barriers. Chapter four describes the current plans of the state government, which are focused in expanding one of the state's diesel-powered electricity grids to El Vizcaino. The Chapter also examines the potential for replacing diesel generators with a combination of renewable energy systems and efficiency measures in the coastal communities sampled. Chapter five analyzes strategies to enable the implementation of sustainable energy approaches in El Vizcaino. Chapter five highlights several international examples that could be useful to inform organizational changes at the federal and state level aimed at fostering renewable energy and efficiency initiatives that enhance energy security, protect the environment, and also increase economic opportunities in El Vizcaino and elsewhere in Mexico. Chapter six concludes the thesis by providing: a summary of all key findings, a broad analysis of the implications of the research, and an overview of future lines of inquiry.

G W (Γ ) method without the Bethe-Salpeter equation for photoabsorption energies of spin-polarized systems

NASA Astrophysics Data System (ADS)

Isobe, Tomoharu; Kuwahara, Riichi; Ohno, Kaoru

2018-06-01

The one-shot G W method, beginning with the local density approximation (LDA), enables one to calculate photoemission and inverse photoemission spectra. In order to calculate photoabsorption spectra, one had to additionally solve the Bethe-Salpeter equation (BSE) for the two-particle (electron-hole) Green's function, which doubly induces evaluation errors. It has been recently reported that the G W +BSE method significantly underestimates the experimental photoabsorption energies (PAEs) of small molecules. In order to avoid these problems, we propose to apply the G W (Γ ) method not to the neutral ground state but to the cationic state to calculate PAEs without solving the BSE, which allows a rigorous one-to-one correspondence between the photoabsorption peak and the "extended" quasiparticle level. We applied the self-consistent linearized G W Γ method including the vertex correction Γ to our method, and found that this method gives the PAEs of B, Na3, and Li3 to within 0.1 eV accuracy.

Hybrid organic-inorganic inks flatten the energy landscape in colloidal quantum dot solids.

PubMed

Liu, Mengxia; Voznyy, Oleksandr; Sabatini, Randy; García de Arquer, F Pelayo; Munir, Rahim; Balawi, Ahmed Hesham; Lan, Xinzheng; Fan, Fengjia; Walters, Grant; Kirmani, Ahmad R; Hoogland, Sjoerd; Laquai, Frédéric; Amassian, Aram; Sargent, Edward H

2017-02-01

Bandtail states in disordered semiconductor materials result in losses in open-circuit voltage (V oc ) and inhibit carrier transport in photovoltaics. For colloidal quantum dot (CQD) films that promise low-cost, large-area, air-stable photovoltaics, bandtails are determined by CQD synthetic polydispersity and inhomogeneous aggregation during the ligand-exchange process. Here we introduce a new method for the synthesis of solution-phase ligand-exchanged CQD inks that enable a flat energy landscape and an advantageously high packing density. In the solid state, these materials exhibit a sharper bandtail and reduced energy funnelling compared with the previous best CQD thin films for photovoltaics. Consequently, we demonstrate solar cells with higher V oc and more efficient charge injection into the electron acceptor, allowing the use of a closer-to-optimum bandgap to absorb more light. These enable the fabrication of CQD solar cells made via a solution-phase ligand exchange, with a certified power conversion efficiency of 11.28%. The devices are stable when stored in air, unencapsulated, for over 1,000 h.

A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

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

Raupach, Marc; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de

The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the bonding energy between two fragments (e.g., the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic, Pauli repulsion, and orbital relaxation energies. This is complemented by consideration of dispersion interactions via a pairwise scheme. One major extension toward a previous implementation [Philipsen and Baerends, J. Phys. Chem. B 110, 12470 (2006)] lies in the separate discussion of electrostatic and Pauli and the additionmore » of a dispersion term. The pEDA presented here for an implementation based on atomic orbitals can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy, and k-space sampling. Four typical bonding scenarios for surface-adsorbate complexes were chosen to highlight the performance of the method representing insulating (CO on MgO(001)), metallic (H{sub 2} on M(001), M = Pd, Cu), and semiconducting (CO and C{sub 2}H{sub 2} on Si(001)) substrates. These examples cover diverse substrates as well as bonding scenarios ranging from weakly interacting to covalent (shared electron and donor acceptor) bonding. The results presented lend confidence that the pEDA will be a powerful tool for the analysis of surface-adsorbate bonding in the future, enabling the transfer of concepts like ionic and covalent bonding, donor-acceptor interaction, steric repulsion, and others to extended systems.« less

Theoretical basis of the DOE-2 building energy use analysis program

NASA Astrophysics Data System (ADS)

Curtis, R. B.

1981-04-01

A user-oriented, public domain, computer program was developed that will enable architects and engineers to perform design and retrofit studies of the energy-use of buildings under realistic weather conditions. The DOE-2.1A has been named by the US DOE as the standard evaluation technique for the Congressionally mandated building energy performance standards (BEPS). A number of program design decisions were made that determine the breadth of applicability of DOE-2.1. Such design decisions are intrinsic to all building energy use analysis computer programs and determine the types of buildings or the kind of HVAC systems that can be modeled. In particular, the weighting factor method used in DOE-2 has both advantages and disadvantages relative to other computer programs.

VRF ("Visual RobFit") — nuclear spectral analysis with non-linear full-spectrum nuclide shape fitting

NASA Astrophysics Data System (ADS)

Lasche, George; Coldwell, Robert; Metzger, Robert

2017-09-01

A new application (known as "VRF", or "Visual RobFit") for analysis of high-resolution gamma-ray spectra has been developed using non-linear fitting techniques to fit full-spectrum nuclide shapes. In contrast to conventional methods based on the results of an initial peak-search, the VRF analysis method forms, at each of many automated iterations, a spectrum-wide shape for each nuclide and, also at each iteration, it adjusts the activities of each nuclide, as well as user-enabled parameters of energy calibration, attenuation by up to three intervening or self-absorbing materials, peak width as a function of energy, full-energy peak efficiency, and coincidence summing until no better fit to the data can be obtained. This approach, which employs a new and significantly advanced underlying fitting engine especially adapted to nuclear spectra, allows identification of minor peaks that are masked by larger, overlapping peaks that would not otherwise be possible. The application and method are briefly described and two examples are presented.

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

NASA Astrophysics Data System (ADS)

Beuerle, Matthias; Graf, Daniel; Schurkus, Henry F.; Ochsenfeld, Christian

2018-05-01

We present efficient methods to calculate beyond random phase approximation (RPA) correlation energies for molecular systems with up to 500 atoms. To reduce the computational cost, we employ the resolution-of-the-identity and a double-Laplace transform of the non-interacting polarization propagator in conjunction with an atomic orbital formalism. Further improvements are achieved using integral screening and the introduction of Cholesky decomposed densities. Our methods are applicable to the dielectric matrix formalism of RPA including second-order screened exchange (RPA-SOSEX), the RPA electron-hole time-dependent Hartree-Fock (RPA-eh-TDHF) approximation, and RPA renormalized perturbation theory using an approximate exchange kernel (RPA-AXK). We give an application of our methodology by presenting RPA-SOSEX benchmark results for the L7 test set of large, dispersion dominated molecules, yielding a mean absolute error below 1 kcal/mol. The present work enables calculating beyond RPA correlation energies for significantly larger molecules than possible to date, thereby extending the applicability of these methods to a wider range of chemical systems.

The uniformity study of non-oxide thin film at device level using electron energy loss spectroscopy

NASA Astrophysics Data System (ADS)

Li, Zhi-Peng; Zheng, Yuankai; Li, Shaoping; Wang, Haifeng

2018-05-01

Electron energy loss spectroscopy (EELS) has been widely used as a chemical analysis technique to characterize materials chemical properties, such as element valence states, atoms/ions bonding environment. This study provides a new method to characterize physical properties (i.e., film uniformity, grain orientations) of non-oxide thin films in the magnetic device by using EELS microanalysis on scanning transmission electron microscope. This method is based on analyzing white line ratio of spectra and related extended energy loss fine structures so as to correlate it with thin film uniformity. This new approach can provide an effective and sensitive method to monitor/characterize thin film quality (i.e., uniformity) at atomic level for thin film development, which is especially useful for examining ultra-thin films (i.e., several nanometers) or embedded films in devices for industry applications. More importantly, this technique enables development of quantitative characterization of thin film uniformity and it would be a remarkably useful technique for examining various types of devices for industrial applications.

Folding free energy surfaces of three small proteins under crowding: validation of the postprocessing method by direct simulation

NASA Astrophysics Data System (ADS)

Qin, Sanbo; Mittal, Jeetain; Zhou, Huan-Xiang

2013-08-01

We have developed a ‘postprocessing’ method for modeling biochemical processes such as protein folding under crowded conditions (Qin and Zhou 2009 Biophys. J. 97 12-19). In contrast to the direct simulation approach, in which the protein undergoing folding is simulated along with crowders, the postprocessing method requires only the folding simulation without crowders. The influence of the crowders is then obtained by taking conformations from the crowder-free simulation and calculating the free energies of transferring to the crowders. This postprocessing yields the folding free energy surface of the protein under crowding. Here the postprocessing results for the folding of three small proteins under ‘repulsive’ crowding are validated by those obtained previously by the direct simulation approach (Mittal and Best 2010 Biophys. J. 98 315-20). This validation confirms the accuracy of the postprocessing approach and highlights its distinct advantages in modeling biochemical processes under cell-like crowded conditions, such as enabling an atomistic representation of the test proteins.

Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

PubMed

Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

2011-11-02

The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

Free energy landscape for the binding process of Huperzine A to acetylcholinesterase

PubMed Central

Bai, Fang; Xu, Yechun; Chen, Jing; Liu, Qiufeng; Gu, Junfeng; Wang, Xicheng; Ma, Jianpeng; Li, Honglin; Onuchic, José N.; Jiang, Hualiang

2013-01-01

Drug-target residence time (t = 1/koff, where koff is the dissociation rate constant) has become an important index in discovering better- or best-in-class drugs. However, little effort has been dedicated to developing computational methods that can accurately predict this kinetic parameter or related parameters, koff and activation free energy of dissociation (). In this paper, energy landscape theory that has been developed to understand protein folding and function is extended to develop a generally applicable computational framework that is able to construct a complete ligand-target binding free energy landscape. This enables both the binding affinity and the binding kinetics to be accurately estimated. We applied this method to simulate the binding event of the anti-Alzheimer’s disease drug (−)−Huperzine A to its target acetylcholinesterase (AChE). The computational results are in excellent agreement with our concurrent experimental measurements. All of the predicted values of binding free energy and activation free energies of association and dissociation deviate from the experimental data only by less than 1 kcal/mol. The method also provides atomic resolution information for the (−)−Huperzine A binding pathway, which may be useful in designing more potent AChE inhibitors. We expect this methodology to be widely applicable to drug discovery and development. PMID:23440190

Free energy landscape for the binding process of Huperzine A to acetylcholinesterase.

PubMed

Bai, Fang; Xu, Yechun; Chen, Jing; Liu, Qiufeng; Gu, Junfeng; Wang, Xicheng; Ma, Jianpeng; Li, Honglin; Onuchic, José N; Jiang, Hualiang

2013-03-12

Drug-target residence time (t = 1/k(off), where k(off) is the dissociation rate constant) has become an important index in discovering better- or best-in-class drugs. However, little effort has been dedicated to developing computational methods that can accurately predict this kinetic parameter or related parameters, k(off) and activation free energy of dissociation (ΔG(off)≠). In this paper, energy landscape theory that has been developed to understand protein folding and function is extended to develop a generally applicable computational framework that is able to construct a complete ligand-target binding free energy landscape. This enables both the binding affinity and the binding kinetics to be accurately estimated. We applied this method to simulate the binding event of the anti-Alzheimer's disease drug (-)-Huperzine A to its target acetylcholinesterase (AChE). The computational results are in excellent agreement with our concurrent experimental measurements. All of the predicted values of binding free energy and activation free energies of association and dissociation deviate from the experimental data only by less than 1 kcal/mol. The method also provides atomic resolution information for the (-)-Huperzine A binding pathway, which may be useful in designing more potent AChE inhibitors. We expect this methodology to be widely applicable to drug discovery and development.

Lidar-Enhanced Wind Turbine Control: Past, Present, and Future

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

Scholbrock, Andrew; Fleming, Paul; Schlipf, David

The main challenges in harvesting energy from the wind arise from the unknown incoming turbulent wind field. Balancing the competing interests of reduction in structural loads and increasing energy production is the goal of a wind turbine controller to reduce the cost of producing wind energy. Conventional wind turbines use feedback methods to optimize these goals, reacting to wind disturbances after they have already impacted the wind turbine. Lidar sensors offer a means to provide additional inputs to a wind turbine controller, enabling new techniques to improve control methods, allowing a controller to actuate a wind turbine in anticipation ofmore » an incoming wind disturbance. This paper will look at the development of lidar-enhanced controls and how they have been used for various turbine load reductions with pitch actuation, as well as increased energy production with improved yaw control. Ongoing work will also be discussed to show that combining pitch and torque control using feedforward nonlinear model predictive control can lead to both reduced loads and increased energy production. Future work is also proposed on extending individual wind turbine controls to the wind plant level and determining how lidars can be used for control methods to further lower the cost of wind energy by minimizing wake impacts in a wind farm.« less

Bivariate quadratic method in quantifying the differential capacitance and energy capacity of supercapacitors under high current operation

NASA Astrophysics Data System (ADS)

Goh, Chin-Teng; Cruden, Andrew

2014-11-01

Capacitance and resistance are the fundamental electrical parameters used to evaluate the electrical characteristics of a supercapacitor, namely the dynamic voltage response, energy capacity, state of charge and health condition. In the British Standards EN62391 and EN62576, the constant capacitance method can be further improved with a differential capacitance that more accurately describes the dynamic voltage response of supercapacitors. This paper presents a novel bivariate quadratic based method to model the dynamic voltage response of supercapacitors under high current charge-discharge cycling, and to enable the derivation of the differential capacitance and energy capacity directly from terminal measurements, i.e. voltage and current, rather than from multiple pulsed-current or excitation signal tests across different bias levels. The estimation results the author achieves are in close agreement with experimental measurements, within a relative error of 0.2%, at various high current levels (25-200 A), more accurate than the constant capacitance method (4-7%). The archival value of this paper is the introduction of an improved quantification method for the electrical characteristics of supercapacitors, and the disclosure of the distinct properties of supercapacitors: the nonlinear capacitance-voltage characteristic, capacitance variation between charging and discharging, and distribution of energy capacity across the operating voltage window.

SCALE Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

DOE PAGES

Perfetti, Christopher M.; Rearden, Bradley T.; Martin, William R.

2016-02-25

Sensitivity coefficients describe the fractional change in a system response that is induced by changes to system parameters and nuclear data. The Tools for Sensitivity and UNcertainty Analysis Methodology Implementation (TSUNAMI) code within the SCALE code system makes use of eigenvalue sensitivity coefficients for an extensive number of criticality safety applications, including quantifying the data-induced uncertainty in the eigenvalue of critical systems, assessing the neutronic similarity between different critical systems, and guiding nuclear data adjustment studies. The need to model geometrically complex systems with improved fidelity and the desire to extend TSUNAMI analysis to advanced applications has motivated the developmentmore » of a methodology for calculating sensitivity coefficients in continuous-energy (CE) Monte Carlo applications. The Contributon-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) and Iterated Fission Probability (IFP) eigenvalue sensitivity methods were recently implemented in the CE-KENO framework of the SCALE code system to enable TSUNAMI-3D to perform eigenvalue sensitivity calculations using continuous-energy Monte Carlo methods. This work provides a detailed description of the theory behind the CLUTCH method and describes in detail its implementation. This work explores the improvements in eigenvalue sensitivity coefficient accuracy that can be gained through the use of continuous-energy sensitivity methods and also compares several sensitivity methods in terms of computational efficiency and memory requirements.« less

High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH.

PubMed

Tian, Ye; Schwieters, Charles D; Opella, Stanley J; Marassi, Francesca M

2017-01-01

Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision, and conformation, and that structure refinement can be obtained by short relaxation with EEFx to obtain improvements in these key metrics. These developments broaden the range of biomolecular structures that can be calculated with high fidelity from NMR restraints.

Radiation-Tolerant Dual Data Bus

NASA Technical Reports Server (NTRS)

Kinstler, Gary A.

2007-01-01

An architecture, and a method of utilizing the architecture, have been proposed to enable error-free operation of a data bus that includes, and is connected to, commercial off-the-shelf (COTS) circuits and components that are inherently susceptible to singleevent upsets [SEUs (bit flips caused by impinging high-energy particles and photons)]. The architecture and method are applicable, more specifically, to data-bus circuitry based on the Institute for Electrical and Electronics Engineers (IEEE) 1394b standard for a high-speed serial bus.

Compaction managed mirror bend achromat

DOEpatents

Douglas, David [Yorktown, VA

2005-10-18

A method for controlling the momentum compaction in a beam of charged particles. The method includes a compaction-managed mirror bend achromat (CMMBA) that provides a beamline design that retains the large momentum acceptance of a conventional mirror bend achromat. The CMMBA also provides the ability to tailor the system momentum compaction spectrum as desired for specific applications. The CMMBA enables magnetostatic management of the longitudinal phase space in Energy Recovery Linacs (ERLs) thereby alleviating the need for harmonic linearization of the RF waveform.

Scale transition using dislocation dynamics and the nudged elastic band method

DOE PAGES

Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; ...

2017-08-01

Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discretemore » particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.« less

Accelerating atomic structure search with cluster regularization

NASA Astrophysics Data System (ADS)

Sørensen, K. H.; Jørgensen, M. S.; Bruix, A.; Hammer, B.

2018-06-01

We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase TiO2(001)-(1 × 4) surface reconstruction within a density functional tight-binding theory framework using an evolutionary algorithm. As a key element of the method, we use unsupervised machine learning techniques to categorize atoms present in a diverse set of partially disordered surface structures into clusters of atoms having similar local atomic environments. Analysis of more than 1000 different structures shows that the total energy of the structures correlates with the summed distances of the atomic environments to their respective cluster centers in feature space, where the sum runs over all atoms in each structure. Our method is formulated as a gradient based minimization of this summed cluster distance for a given structure and alternates with a standard gradient based energy minimization. While the latter minimization ensures local relaxation within a given energy basin, the former enables escapes from meta-stable basins and hence increases the overall performance of the global optimization.

Z-Pinch Fusion Propulsion

NASA Technical Reports Server (NTRS)

Miernik, Janie

2011-01-01

Fusion-based nuclear propulsion has the potential to enable fast interplanetary transportation. Shorter trips are better for humans in the harmful radiation environment of deep space. Nuclear propulsion and power plants can enable high Ispand payload mass fractions because they require less fuel mass. Fusion energy research has characterized the Z-Pinch dense plasma focus method. (1) Lightning is form of pinched plasma electrical discharge phenomena. (2) Wire array Z-Pinch experiments are commonly studied and nuclear power plant configurations have been proposed. (3) Used in the field of Nuclear Weapons Effects (NWE) testing in the defense industry, nuclear weapon x-rays are simulated through Z-Pinch phenomena.

Chapter 7: Refrigerator Recycling Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy-Efficiency Savings for Specific Measures

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

Kurnik, Charles W.; Keeling, Josh; Bruchs, Doug

Refrigerator recycling programs are designed to save energy by removing operable, albeit less efficient, refrigerators from service. By offering free pickup, providing incentives, and disseminating information about the operating cost of less efficient refrigerators, these programs are designed to encourage consumers to: - Limit the use of secondary refrigerators -Relinquish refrigerators previously used as primary units when they are replaced (rather than keeping the existing refrigerator as a secondary unit) -Prevent the continued use of less efficient refrigerators in another household through a direct transfer (giving it away or selling it) or indirect transfer (resale on the used appliance market).more » Commonly implemented by third-party contractors (who collect and decommission participating appliances), these programs generate energy savings through the retirement of inefficient appliances. The decommissioning process captures environmentally harmful refrigerants and foam, and enables recycling of the plastic, metal, and wiring components.« less

Nucleotide-Specific Contrast for DNA Sequencing by Electron Spectroscopy.

PubMed

Mankos, Marian; Persson, Henrik H J; N'Diaye, Alpha T; Shadman, Khashayar; Schmid, Andreas K; Davis, Ronald W

2016-01-01

DNA sequencing by imaging in an electron microscope is an approach that holds promise to deliver long reads with low error rates and without the need for amplification. Earlier work using transmission electron microscopes, which use high electron energies on the order of 100 keV, has shown that low contrast and radiation damage necessitates the use of heavy atom labeling of individual nucleotides, which increases the read error rates. Other prior work using scattering electrons with much lower energy has shown to suppress beam damage on DNA. Here we explore possibilities to increase contrast by employing two methods, X-ray photoelectron and Auger electron spectroscopy. Using bulk DNA samples with monomers of each base, both methods are shown to provide contrast mechanisms that can distinguish individual nucleotides without labels. Both spectroscopic techniques can be readily implemented in a low energy electron microscope, which may enable label-free DNA sequencing by direct imaging.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method.

PubMed

Nakata, Hiroya; Fedorov, Dmitri G; Nagata, Takeshi; Kitaura, Kazuo; Nakamura, Shinichiro

2015-07-14

The fully analytic first and second derivatives of the energy in the frozen domain formulation of the fragment molecular orbital (FMO) were developed and applied to locate transition states and determine vibrational contributions to free energies. The development is focused on the frozen domain with dimers (FDD) model. The intrinsic reaction coordinate method was interfaced with FMO. Simulations of IR and Raman spectra were enabled using FMO/FDD by developing the calculation of intensities. The accuracy is evaluated for S(N)2 reactions in explicit solvent, and for the free binding energies of a protein-ligand complex of the Trp cage protein (PDB: 1L2Y ). FMO/FDD is applied to study the keto-enol tautomeric reaction of phosphoglycolohydroxamic acid and the triosephosphate isomerase (PDB: 7TIM ), and the role of amino acid residue fragments in the reaction is discussed.

An Overview of Distributed Microgrid State Estimation and Control for Smart Grids

PubMed Central

Rana, Md Masud; Li, Li

2015-01-01

Given the significant concerns regarding carbon emission from the fossil fuels, global warming and energy crisis, the renewable distributed energy resources (DERs) are going to be integrated in the smart grid. This grid can spread the intelligence of the energy distribution and control system from the central unit to the long-distance remote areas, thus enabling accurate state estimation (SE) and wide-area real-time monitoring of these intermittent energy sources. In contrast to the traditional methods of SE, this paper proposes a novel accuracy dependent Kalman filter (KF) based microgrid SE for the smart grid that uses typical communication systems. Then this article proposes a discrete-time linear quadratic regulation to control the state deviations of the microgrid incorporating multiple DERs. Therefore, integrating these two approaches with application to the smart grid forms a novel contributions in green energy and control research communities. Finally, the simulation results show that the proposed KF based microgrid SE and control algorithm provides an accurate SE and control compared with the existing method. PMID:25686316

The Varied Impacts of Energy Storage and Photovoltaics on Fossil Fuel Emissions

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

Studarus, Karen E.; Thayer, Brandon L.; Barrett, Emily L.

The emissions consequences of smart grid technologies can be significant but are not always intuitive. This is particularly true in the implementation of energy storage (ES) to enable the installation of solar photovoltaic (PV) systems. Using the web calculator at https://eqt.pnnl.gov and prototypical distribution feeders, this paper explores the COmore » $${_2}$$, SO$${_2}$$ and NO$${_x}$$ impacts of ES deployed with solar PV, where the energy storage system is operated to minimize load variation. Five regions of the country were explored using 15 prototypical distribution feeders and 2015 historical data. Impacts vary in direction, magnitude, and trend, and require a context-dependent screening method for faithful representation.« less

Health promotion and sustainability programmes in Australia: barriers and enablers to evaluation.

PubMed

Patrick, Rebecca; Kingsley, Jonathan

2017-08-01

In an era characterised by the adverse impacts of climate change and environmental degradation, health promotion programmes are beginning to actively link human health with environmental sustainability imperatives. This paper draws on a study of health promotion and sustainability programmes in Australia, providing insights to evaluation approaches being used and barriers and enablers to these evaluations. The study was based on a multi-strategy research involving both quantitative and qualitative methods. Health promotion practitioners explained through surveys and semi-structured interviews that they focused on five overarching health and sustainability programme types (healthy and sustainable food, active transport, energy efficiency, contact with nature, and capacity building). Various evaluation methods and indicators (health, social, environmental, economic and demographic) were identified as being valuable for monitoring and evaluating health and sustainability programmes. Findings identified several evaluation enablers such as successful community engagement, knowledge of health and sustainability issues and programme champions, whereas barriers included resource constraints and competing interests. This paper highlights the need for ecological models and evaluation tools to support the design and monitoring of health promotion and sustainability programmes.

Quantifying the Impacts of Timebased Rates, Enabling Technology, and Other Treatments in Consumer Behavior Studies: Protocols and Guidelines

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

Cappers, Peter; Todd, Annika; Perry, Michael

2013-06-27

This report offers guidelines and protocols for measuring the effects of time-based rates, enabling technology, and various other treatments on customers’ levels and patterns of electricity usage. Although the focus is on evaluating consumer behavior studies (CBS) that involve field trials and pilots, the methods can be extended to assessing the large-scale programs that may follow. CBSs are undertaken to resolve uncertainties and ambiguities about how consumers respond to inducements to modify their electricity demand. Those inducements include price structures; feedback and information; and enabling technologies embedded in programs such as: critical peak, time-of use, real-time pricing; peak time rebatemore » or critical peak rebate; home energy reports and in-home displays; and all manner of device controls for appliances and plug loads. Although the focus of this report is on consumer studies—where the subjects are households—the behavioral sciences principles discussed and many of the methods recommended apply equally to studying commercial and industrial customer electricity demand.« less

Flying at no mechanical energy cost: disclosing the secret of wandering albatrosses.

PubMed

Sachs, Gottfried; Traugott, Johannes; Nesterova, Anna P; Dell'Omo, Giacomo; Kümmeth, Franz; Heidrich, Wolfgang; Vyssotski, Alexei L; Bonadonna, Francesco

2012-01-01

Albatrosses do something that no other birds are able to do: fly thousands of kilometres at no mechanical cost. This is possible because they use dynamic soaring, a flight mode that enables them to gain the energy required for flying from wind. Until now, the physical mechanisms of the energy gain in terms of the energy transfer from the wind to the bird were mostly unknown. Here we show that the energy gain is achieved by a dynamic flight manoeuvre consisting of a continually repeated up-down curve with optimal adjustment to the wind. We determined the energy obtained from the wind by analysing the measured trajectories of free flying birds using a new GPS-signal tracking method yielding a high precision. Our results reveal an evolutionary adaptation to an extreme environment, and may support recent biologically inspired research on robotic aircraft that might utilize albatrosses' flight technique for engineless propulsion.

The Energy Burden and Environmental Impact of Health Services

PubMed Central

Buettner, Petra G.; Canyon, Deon V.

2012-01-01

Objectives. We reviewed the English-language literature on the energy burden and environmental impact of health services. Methods. We searched all years of the PubMed, CINAHL, and ScienceDirect databases for publications reporting energy consumption, greenhouse gas emissions, or the environmental impact of health-related activities. We extracted and tabulated data to enable cross-comparisons among different activities and services; where possible, we calculated per patient or per event emissions. Results. We identified 38 relevant publications. Per patient or per event, health-related energy consumption and greenhouse gas emissions are quite modest; in the aggregate, however, they are considerable. In England and the United States, health-related emissions account for 3% and 8% of total national emissions, respectively. Conclusions. Although reducing health-related energy consumption and emissions alone will not resolve all of the problems of energy scarcity and climate change, it could make a meaningful contribution. PMID:23078475

T-L Plane Abstraction-Based Energy-Efficient Real-Time Scheduling for Multi-Core Wireless Sensors.

PubMed

Kim, Youngmin; Lee, Ki-Seong; Pham, Ngoc-Son; Lee, Sun-Ro; Lee, Chan-Gun

2016-07-08

Energy efficiency is considered as a critical requirement for wireless sensor networks. As more wireless sensor nodes are equipped with multi-cores, there are emerging needs for energy-efficient real-time scheduling algorithms. The T-L plane-based scheme is known to be an optimal global scheduling technique for periodic real-time tasks on multi-cores. Unfortunately, there has been a scarcity of studies on extending T-L plane-based scheduling algorithms to exploit energy-saving techniques. In this paper, we propose a new T-L plane-based algorithm enabling energy-efficient real-time scheduling on multi-core sensor nodes with dynamic power management (DPM). Our approach addresses the overhead of processor mode transitions and reduces fragmentations of the idle time, which are inherent in T-L plane-based algorithms. Our experimental results show the effectiveness of the proposed algorithm compared to other energy-aware scheduling methods on T-L plane abstraction.

Flying at No Mechanical Energy Cost: Disclosing the Secret of Wandering Albatrosses

PubMed Central

Sachs, Gottfried; Traugott, Johannes; Nesterova, Anna P.; Dell'Omo, Giacomo; Kümmeth, Franz; Heidrich, Wolfgang

2012-01-01

Albatrosses do something that no other birds are able to do: fly thousands of kilometres at no mechanical cost. This is possible because they use dynamic soaring, a flight mode that enables them to gain the energy required for flying from wind. Until now, the physical mechanisms of the energy gain in terms of the energy transfer from the wind to the bird were mostly unknown. Here we show that the energy gain is achieved by a dynamic flight manoeuvre consisting of a continually repeated up-down curve with optimal adjustment to the wind. We determined the energy obtained from the wind by analysing the measured trajectories of free flying birds using a new GPS-signal tracking method yielding a high precision. Our results reveal an evolutionary adaptation to an extreme environment, and may support recent biologically inspired research on robotic aircraft that might utilize albatrosses' flight technique for engineless propulsion. PMID:22957014

The Role of Laser Additive Manufacturing Methods of Metals in Repair, Refurbishment and Remanufacturing - Enabling Circular Economy

NASA Astrophysics Data System (ADS)

Leino, Maija; Pekkarinen, Joonas; Soukka, Risto

Circular economy is an economy model where products, components, and materials are aimed to be kept at their highest utility and value at all times. Repair, refurbishment and remanufacturing processes are procedures aiming at returning the value of the product during its life cycle. Additive manufacturing (AM) is expected to be an enabling technology in circular economy based business models. One of AM process that enables repair, refurbishment and remanufacturing is Directed Energy Deposition. Respectively Powder Bed Fusion enables manufacturing of replacement components on demand. The aim of this study is to identify the current research findings and state of art of utilizing AM in repair, refurbishment and remanufacturing processes of metallic products. The focus is in identifying possibilities of AM in promotion of circular economy and expected environmental benefits based on the found literature. Results of the study indicate significant potential in utilizing AM in repair, refurbishment and remanufacturing activities.

U.S. Department of Energy Office of Nuclear Technology Research and Eevelopment ((NTRD) comprehensive summary of QA assessments for FY17

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

Trost, Alan L.

The U.S. Department of Energy (DOE) Office of Nuclear Energy (NE) has developed a research and development (R&D) roadmap for its research, development, and demonstration (RD&D) activities to ensure nuclear energy remains a compelling and viable energy option for the U.S. The roadmap defines NE RD&D activities and objectives that address the challenges to research, develop and demonstrate options to the current U.S commercial fuel cycle to enable the safe, secure, economic, and sustainable expansion of nuclear energy, while minimizing proliferation and terrorism risks expanding the use of nuclear power. The roadmap enables the development of technologies and other solutionsmore » that can improve the reliability, sustain the safety, and extend the life of current reactors. In addition, it will help to develop improvements in the affordability of the new reactors to enable nuclear energy to help meet the Administration’s energy security and climate change goals.« less

Mathematical modeling for resource and energy saving control of extruders in multi-assortment productions of polymeric films

NASA Astrophysics Data System (ADS)

Polosin, A. N.; Chistyakova, T. B.

2018-05-01

In this article, the authors describe mathematical modeling of polymer processing in extruders of various types used in extrusion and calender productions of film materials. The method consists of the synthesis of a static model for calculating throughput, energy consumption of the extruder, extrudate quality indices, as well as a dynamic model for evaluating polymer residence time in the extruder, on which the quality indices depend. Models are adjusted according to the extruder type (single-screw, reciprocating, twin-screw), its screw and head configuration, extruder’s work temperature conditions, and the processed polymer type. Models enable creating extruder screw configurations and determining extruder controlling action values that provide the extrudate of required quality while satisfying extruder throughput and energy consumption requirements. Model adequacy has been verified using polyolefins’ and polyvinylchloride processing data in different extruders. The program complex, based on mathematical models, has been developed in order to control extruders of various types in order to ensure resource and energy saving in multi-assortment productions of polymeric films. Using the program complex in the control system for the extrusion stage of the polymeric film productions enables improving film quality, reducing spoilage, lessening the time required for production line change-over to other throughput and film type assignment.

Efficient solar-to-fuels production from a hybrid microbial–water-splitting catalyst system

PubMed Central

Torella, Joseph P.; Gagliardi, Christopher J.; Chen, Janice S.; Bediako, D. Kwabena; Colón, Brendan; Way, Jeffery C.; Silver, Pamela A.; Nocera, Daniel G.

2015-01-01

Photovoltaic cells have considerable potential to satisfy future renewable-energy needs, but efficient and scalable methods of storing the intermittent electricity they produce are required for the large-scale implementation of solar energy. Current solar-to-fuels storage cycles based on water splitting produce hydrogen and oxygen, which are attractive fuels in principle but confront practical limitations from the current energy infrastructure that is based on liquid fuels. In this work, we report the development of a scalable, integrated bioelectrochemical system in which the bacterium Ralstonia eutropha is used to efficiently convert CO2, along with H2 and O2 produced from water splitting, into biomass and fusel alcohols. Water-splitting catalysis was performed using catalysts that are made of earth-abundant metals and enable low overpotential water splitting. In this integrated setup, equivalent solar-to-biomass yields of up to 3.2% of the thermodynamic maximum exceed that of most terrestrial plants. Moreover, engineering of R. eutropha enabled production of the fusel alcohol isopropanol at up to 216 mg/L, the highest bioelectrochemical fuel yield yet reported by >300%. This work demonstrates that catalysts of biotic and abiotic origin can be interfaced to achieve challenging chemical energy-to-fuels transformations. PMID:25675518

Compact, Energy-Efficient High-Frequency Switched Capacitor Neural Stimulator With Active Charge Balancing.

PubMed

Hsu, Wen-Yang; Schmid, Alexandre

2017-08-01

Safety and energy efficiency are two major concerns for implantable neural stimulators. This paper presents a novel high-frequency, switched capacitor (HFSC) stimulation and active charge balancing scheme, which achieves high energy efficiency and well-controlled stimulation charge in the presence of large electrode impedance variations. Furthermore, the HFSC can be implemented in a compact size without any external component to simultaneously enable multichannel stimulation by deploying multiple stimulators. The theoretical analysis shows significant benefits over the constant-current and voltage-mode stimulation methods. The proposed solution was fabricated using a 0.18 μm high-voltage technology, and occupies only 0.035 mm 2 for a single stimulator. The measurement result shows 50% peak energy efficiency and confirms the effectiveness of active charge balancing to prevent the electrode dissolution.

Energy optimization of a regular macromolecular crystallography beamline for ultra-high-resolution crystallography

DOE PAGES

Rosenbaum, Gerd; Ginell, Stephan L.; Chen, Julian C.-H.

2015-01-01

In this study, a practical method for operating existing undulator synchrotron beamlines at photon energies considerably higher than their standard operating range is described and applied at beamline 19-ID of the Structural Biology Center at the Advanced Photon Source enabling operation at 30 keV. Adjustments to the undulator spectrum were critical to enhance the 30 keV flux while reducing the lower- and higher-energy harmonic contamination. A Pd-coated mirror and Al attenuators acted as effective low- and high-bandpass filters. The resulting flux at 30 keV, although significantly lower than with X-ray optics designed and optimized for this energy, allowed for accuratemore » data collection on crystals of the small protein crambin to 0.38 Å resolution.« less

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

PubMed

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

Data-Driven Benchmarking of Building Energy Efficiency Utilizing Statistical Frontier Models

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

Kavousian, A; Rajagopal, R

2014-01-01

Frontier methods quantify the energy efficiency of buildings by forming an efficient frontier (best-practice technology) and by comparing all buildings against that frontier. Because energy consumption fluctuates over time, the efficiency scores are stochastic random variables. Existing applications of frontier methods in energy efficiency either treat efficiency scores as deterministic values or estimate their uncertainty by resampling from one set of measurements. Availability of smart meter data (repeated measurements of energy consumption of buildings) enables using actual data to estimate the uncertainty in efficiency scores. Additionally, existing applications assume a linear form for an efficient frontier; i.e.,they assume that themore » best-practice technology scales up and down proportionally with building characteristics. However, previous research shows that buildings are nonlinear systems. This paper proposes a statistical method called stochastic energy efficiency frontier (SEEF) to estimate a bias-corrected efficiency score and its confidence intervals from measured data. The paper proposes an algorithm to specify the functional form of the frontier, identify the probability distribution of the efficiency score of each building using measured data, and rank buildings based on their energy efficiency. To illustrate the power of SEEF, this paper presents the results from applying SEEF on a smart meter data set of 307 residential buildings in the United States. SEEF efficiency scores are used to rank individual buildings based on energy efficiency, to compare subpopulations of buildings, and to identify irregular behavior of buildings across different time-of-use periods. SEEF is an improvement to the energy-intensity method (comparing kWh/sq.ft.): whereas SEEF identifies efficient buildings across the entire spectrum of building sizes, the energy-intensity method showed bias toward smaller buildings. The results of this research are expected to assist researchers and practitioners compare and rank (i.e.,benchmark) buildings more robustly and over a wider range of building types and sizes. Eventually, doing so is expected to result in improved resource allocation in energy-efficiency programs.« less

Passing waves from atomistic to continuum

NASA Astrophysics Data System (ADS)

Chen, Xiang; Diaz, Adrian; Xiong, Liming; McDowell, David L.; Chen, Youping

2018-02-01

Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly caused by the difference in material descriptions between the atomistic and continuum models, which results in a mismatch in phonon dispersion relations. In this work, we introduce a new method based on atomistic dynamics of lattice coupled with a concurrent atomistic-continuum method to enable a full phonon representation in the continuum description. This permits the passage of short-wavelength, high-frequency phonon waves from the atomistic to continuum regions. The benchmark examples presented in this work demonstrate that the new scheme enables the passage of all allowable phonons through the atomistic-continuum interface; it also preserves the wave coherency and energy conservation after phonons transport across multiple atomistic-continuum interfaces. This work is the first step towards developing a concurrent atomistic-continuum simulation tool for non-equilibrium phonon-mediated thermal transport in materials with microstructural complexity.

Simulation-based coefficients for adjusting climate impact on energy consumption of commercial buildings

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

Wang, Na; Makhmalbaf, Atefe; Srivastava, Viraj

This paper presents a new technique for and the results of normalizing building energy consumption to enable a fair comparison among various types of buildings located near different weather stations across the U.S. The method was developed for the U.S. Building Energy Asset Score, a whole-building energy efficiency rating system focusing on building envelope, mechanical systems, and lighting systems. The Asset Score is calculated based on simulated energy use under standard operating conditions. Existing weather normalization methods such as those based on heating and cooling degrees days are not robust enough to adjust all climatic factors such as humidity andmore » solar radiation. In this work, over 1000 sets of climate coefficients were developed to separately adjust building heating, cooling, and fan energy use at each weather station in the United States. This paper also presents a robust, standardized weather station mapping based on climate similarity rather than choosing the closest weather station. This proposed simulated-based climate adjustment was validated through testing on several hundreds of thousands of modeled buildings. Results indicated the developed climate coefficients can isolate and adjust for the impacts of local climate for asset rating.« less

Simultaneous optimization of biomolecular energy function on features from small molecules and macromolecules

PubMed Central

Park, Hahnbeom; Bradley, Philip; Greisen, Per; Liu, Yuan; Mulligan, Vikram Khipple; Kim, David E.; Baker, David; DiMaio, Frank

2017-01-01

Most biomolecular modeling energy functions for structure prediction, sequence design, and molecular docking, have been parameterized using existing macromolecular structural data; this contrasts molecular mechanics force fields which are largely optimized using small-molecule data. In this study, we describe an integrated method that enables optimization of a biomolecular modeling energy function simultaneously against small-molecule thermodynamic data and high-resolution macromolecular structural data. We use this approach to develop a next-generation Rosetta energy function that utilizes a new anisotropic implicit solvation model, and an improved electrostatics and Lennard-Jones model, illustrating how energy functions can be considerably improved in their ability to describe large-scale energy landscapes by incorporating both small-molecule and macromolecule data. The energy function improves performance in a wide range of protein structure prediction challenges, including monomeric structure prediction, protein-protein and protein-ligand docking, protein sequence design, and prediction of the free energy changes by mutation, while reasonably recapitulating small-molecule thermodynamic properties. PMID:27766851

Optically-controlled long-term storage and release of thermal energy in phase-change materials.

PubMed

Han, Grace G D; Li, Huashan; Grossman, Jeffrey C

2017-11-13

Thermal energy storage offers enormous potential for a wide range of energy technologies. Phase-change materials offer state-of-the-art thermal storage due to high latent heat. However, spontaneous heat loss from thermally charged phase-change materials to cooler surroundings occurs due to the absence of a significant energy barrier for the liquid-solid transition. This prevents control over the thermal storage, and developing effective methods to address this problem has remained an elusive goal. Herein, we report a combination of photo-switching dopants and organic phase-change materials as a way to introduce an activation energy barrier for phase-change materials solidification and to conserve thermal energy in the materials, allowing them to be triggered optically to release their stored latent heat. This approach enables the retention of thermal energy (about 200 J g -1 ) in the materials for at least 10 h at temperatures lower than the original crystallization point, unlocking opportunities for portable thermal energy storage systems.

Phase Rotation of Muon Beams for Producing Intense Low-Energy Muon Beams

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

Neuffer, D.; Bao, Y.; Hansen, G.

2016-01-01

Low-energy muon beams are useful for rare decay searches, which provide access to new physics that cannot be addressed at high-energy colliders. However, muons are produced within a broad energy spread unmatched to the low-energy required. In this paper we outline a phase rotation method to significantly increase the intensity of low-energy muons. The muons are produced from a short pulsed proton driver, and develop a time-momentum correlation in a drift space following production. A series of rf cavities is used to bunch the muons and phase-energy rotate the bunches to a momentum of around 100 MeV/c. Then another groupmore » of rf cavities is used to decelerate the muon bunches to low-energy. This obtains ~0.1 muon per 8 GeV proton, which is significantly higher than currently planned Mu2e experiments, and would enable a next generation of rare decay searches, and other intense muon beam applications.« less

Utilization of Low Temperatures in Electrical Machines,

DTIC Science & Technology

1983-09-08

quality 8 | | -. . * - . * . . .. . . . - * , . . , . . . . . * of the obtained junctions. For welding of steels, we used the TIG * method which is the...most frequently used technique for joining alloy steels. We studied the effects of the chemical composition of the * weld , linear energy of welding and...disappearance of resistance in certain metals and alloys at very low temperatures, in the vicinity of abso- lute zero. This fact enables currents to

Quantum mechanical studies of complex ferroelectric perovskites

NASA Astrophysics Data System (ADS)

Ramer, Nicholas John

In many electronic device applications, there is a need to interconvert electrical energy and other types of energy. Ferroelectric materials, which possess a voltage-dependent polarization, can enable this energy conversion process. Because of the broad interest in ferroelectric materials for these devices, there is a critical research effort, both experimental and theoretical, to understand these materials and aid in the development of materials with improved properties. This thesis presents detailed quantum mechanical investigations of the behavior of a complex ferroelectric perovskite under applied stress. In particular, we have chosen to study the solid solution PbZr1-xTix O3 (PZT). Since the study of ferroelectricity involves understanding both its structural and electronic signatures in materials, it has necessitated the development of a novel theoretical technique which improves the accuracy of the pseudopotentials used in our density functional theory calculations as well as a new method for constructing three-dimensional atomistic responses to small amounts of external stress. To examine the material's behavior under larger amounts of stress, we have studied the behavior of a composition of PZT lying near a structural phase boundary. On either side of the phase boundary, the material is characterized by a different polarization direction and may easily be switched between phases by applying external stress. In addition to stress-induced phase transitions, most ferroelectric materials also have composition dependent phase boundaries. Since different compositions of PZT would require increased computational effort, we have formulated an improved virtual crystal approach that makes tractable the study of the entire composition range. Using this method, we have been able to show for the first time via first-principles calculations, a composition dependent phase transition in a ferroelectric material. This thesis has accomplished three important goals: new theoretical methodology has been developed to enable accurate modeling of complex materials; application of these methods has been demonstrated for the study of ferroelectric oxides; and these investigations have revealed new insights into the relationships between stress, chemical composition, and ferroelectricity in oxides. This set of accomplishments enables the future study of even more complex perovskites and other multi-component systems.

Pluri-energy analysis of livestock systems--a comparison of dairy systems in different territories.

PubMed

Vigne, Mathieu; Vayssières, Jonathan; Lecomte, Philippe; Peyraud, Jean-Louis

2013-09-15

This paper introduces a generic assessment method called pluri-energy analysis. It aims to assess the types of energy used in agricultural systems and their conversion efficiencies. Four types of energy are considered: fossil energy, gross energy contained in the biomass, energy from human and animal labor and solar energy. The method was applied to compare smallholder low-input dairy-production systems, which are common in developing countries, to the high-input systems encountered in OECD countries. The pluri-energy method is useful for analyzing the functioning of agricultural systems by highlighting their modes of energy management. Since most dairy systems in South Mali (SM) are low-input systems, they are primarily based on solar and labor energy types and do not require substantial fossil-energy inputs to produce milk. Farms in Poitou-Charentes (PC) and Bretagne (BR) show intermediate values of fossil-energy use for milk production, similar to that found in the literature for typical European systems. However, fossil-energy use for milk production is higher on PC than BR farms because of a higher proportion of maize silage in the forage area; grazing pastures are more common on BR farms. Farms on Reunion Island (RI) require a relatively large amount of fossil energy to produce milk, mainly because the island context limits the amount of arable land. Consequently, milk production is based on large imports of concentrated feed with a high fossil-energy cost. The method also enables assessment of fossil-energy-use efficiency in order to increase the performance of biological processes in agricultural systems. Comparing the low-input systems represented by SM to the high-input systems represented by RI, PC and BR, an increase in solar-energy conversion, and thus land productivity, was observed due to intensification via increased fossil-energy use. Conversely, though fossil-energy use at the herd level increased milk productivity, its effect on gross-energy conversion by the herd was less evident. Partitioning the total on-farm gross energy produced among animal co-products (milk, meat and manure) highlights the major functions of SM herds, which are managed to produce organic crop fertilizers. Copyright © 2013 Elsevier Ltd. All rights reserved.

Photo ion spectrometer

DOEpatents

Gruen, Dieter M.; Young, Charles E.; Pellin, Michael J.

1989-01-01

A method and apparatus for extracting for quantitative analysis ions of selected atomic components of a sample. A lens system is configured to provide a slowly diminishing field region for a volume containing the selected atomic components, enabling accurate energy analysis of ions generated in the slowly diminishing field region. The lens system also enables focusing on a sample of a charged particle beam, such as an ion beam, along a path length perpendicular to the sample and extraction of the charged particles along a path length also perpendicular to the sample. Improvement of signal to noise ratio is achieved by laser excitation of ions to selected autoionization states before carrying out quantitative analysis. Accurate energy analysis of energetic charged particles is assured by using a preselected resistive thick film configuration disposed on an insulator substrate for generating predetermined electric field boundary conditions to achieve for analysis the required electric field potential. The spectrometer also is applicable in the fields of SIMS, ISS and electron spectroscopy.

Photo ion spectrometer

DOEpatents

Gruen, D.M.; Young, C.E.; Pellin, M.J.

1989-08-08

A method and apparatus are described for extracting for quantitative analysis ions of selected atomic components of a sample. A lens system is configured to provide a slowly diminishing field region for a volume containing the selected atomic components, enabling accurate energy analysis of ions generated in the slowly diminishing field region. The lens system also enables focusing on a sample of a charged particle beam, such as an ion beam, along a path length perpendicular to the sample and extraction of the charged particles along a path length also perpendicular to the sample. Improvement of signal to noise ratio is achieved by laser excitation of ions to selected auto-ionization states before carrying out quantitative analysis. Accurate energy analysis of energetic charged particles is assured by using a preselected resistive thick film configuration disposed on an insulator substrate for generating predetermined electric field boundary conditions to achieve for analysis the required electric field potential. The spectrometer also is applicable in the fields of SIMS, ISS and electron spectroscopy. 8 figs.

Neural network potential for Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

Kobayashi, Ryo; Giofré, Daniele; Junge, Till; Ceriotti, Michele; Curtin, William A.

2017-10-01

The 6000 series Al alloys, which include a few percent of Mg and Si, are important in automotive and aviation industries because of their low weight, as compared to steels, and the fact their strength can be greatly improved through engineered precipitation. To enable atomistic-level simulations of both the processing and performance of this important alloy system, a neural network (NN) potential for the ternary Al-Mg-Si has been created. Training of the NN uses an extensive database of properties computed using first-principles density functional theory, including complex precipitate phases in this alloy. The NN potential accurately reproduces most of the pure Al properties relevant to the mechanical behavior as well as heat of solution, solute-solute, and solute-vacancy interaction energies, and formation energies of small solute clusters and precipitates that are required for modeling the early stage of precipitation and mechanical strengthening. This success not only enables future detailed studies of Al-Mg-Si but also highlights the ability of NN methods to generate useful potentials in complex alloy systems.

Double Threshold Energy Detection Based Cooperative Spectrum Sensing for Cognitive Radio Networks with QoS Guarantee

NASA Astrophysics Data System (ADS)

Hu, Hang; Yu, Hong; Zhang, Yongzhi

2013-03-01

Cooperative spectrum sensing, which can greatly improve the ability of discovering the spectrum opportunities, is regarded as an enabling mechanism for cognitive radio (CR) networks. In this paper, we employ a double threshold detection method in energy detector to perform spectrum sensing, only the CR users with reliable sensing information are allowed to transmit one bit local decision to the fusion center. Simulation results will show that our proposed double threshold detection method could not only improve the sensing performance but also save the bandwidth of the reporting channel compared with the conventional detection method with one threshold. By weighting the sensing performance and the consumption of system resources in a utility function that is maximized with respect to the number of CR users, it has been shown that the optimal number of CR users is related to the price of these Quality-of-Service (QoS) requirements.

Monte Carlo Approach for Estimating Density and Atomic Number From Dual-Energy Computed Tomography Images of Carbonate Rocks

NASA Astrophysics Data System (ADS)

Victor, Rodolfo A.; Prodanović, Maša.; Torres-Verdín, Carlos

2017-12-01

We develop a new Monte Carlo-based inversion method for estimating electron density and effective atomic number from 3-D dual-energy computed tomography (CT) core scans. The method accounts for uncertainties in X-ray attenuation coefficients resulting from the polychromatic nature of X-ray beam sources of medical and industrial scanners, in addition to delivering uncertainty estimates of inversion products. Estimation of electron density and effective atomic number from CT core scans enables direct deterministic or statistical correlations with salient rock properties for improved petrophysical evaluation; this condition is specifically important in media such as vuggy carbonates where CT resolution better captures core heterogeneity that dominates fluid flow properties. Verification tests of the inversion method performed on a set of highly heterogeneous carbonate cores yield very good agreement with in situ borehole measurements of density and photoelectric factor.

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.

PubMed

Takahashi, Hideaki; Ohno, Hajime; Kishi, Ryohei; Nakano, Masayoshi; Matubayasi, Nobuyuki

2008-11-28

The isoalloxazine ring (flavin ring) is a part of the coenzyme flavin adenine dinucleotide and acts as an active site in the oxidation of a substrate. We have computed the free energy change Deltamicro(red) associated with one-electron reduction of the flavin ring immersed in water by utilizing the quantum mechanical/molecular mechanical method combined with the theory of energy representation (QM/MM-ER method) recently developed. As a novel treatment in implementing the QM/MM-ER method, we have identified the excess charge to be attached on the flavin ring as a solute while the remaining molecules, i.e., flavin ring and surrounding water molecules, are treated as solvent species. Then, the reduction free energy can be decomposed into the contribution Deltamicro(red)(QM) due to the oxidant described quantum chemically and the free energy Deltamicro(red)(MM) due to the water molecules represented by a classical model. By the sum of these contributions, the total reduction free energy Deltamicro(red) has been given as -80.1 kcal/mol. To examine the accuracy and efficiency of this approach, we have also conducted the Deltamicro(red) calculation using the conventional scheme that Deltamicro(red) is constructed from the solvation free energies of the flavin rings at the oxidized and reduced states. The conventional scheme has been implemented with the QM/MM-ER method and the calculated Deltamicro(red) has been estimated as -81.0 kcal/mol, showing excellent agreement with the value given by the new approach. The present approach is efficient, in particular, to compute free energy change for the reaction occurring in a protein since it enables ones to circumvent the numerical problem brought about by subtracting the huge solvation free energies of the proteins in two states before and after the reduction.

Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

NASA Astrophysics Data System (ADS)

Pfeiffer, M.; Nizenkov, P.; Mirza, A.; Fasoulas, S.

2016-02-01

Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn's Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methods are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.

Free surface profiles in river flows: Can standard energy-based gradually-varied flow computations be pursued?

NASA Astrophysics Data System (ADS)

Cantero, Francisco; Castro-Orgaz, Oscar; Garcia-Marín, Amanda; Ayuso, José Luis; Dey, Subhasish

2015-10-01

Is the energy equation for gradually-varied flow the best approximation for the free surface profile computations in river flows? Determination of flood inundation in rivers and natural waterways is based on the hydraulic computation of flow profiles. This is usually done using energy-based gradually-varied flow models, like HEC-RAS, that adopts a vertical division method for discharge prediction in compound channel sections. However, this discharge prediction method is not so accurate in the context of advancements over the last three decades. This paper firstly presents a study of the impact of discharge prediction on the gradually-varied flow computations by comparing thirteen different methods for compound channels, where both energy and momentum equations are applied. The discharge, velocity distribution coefficients, specific energy, momentum and flow profiles are determined. After the study of gradually-varied flow predictions, a new theory is developed to produce higher-order energy and momentum equations for rapidly-varied flow in compound channels. These generalized equations enable to describe the flow profiles with more generality than the gradually-varied flow computations. As an outcome, results of gradually-varied flow provide realistic conclusions for computations of flow in compound channels, showing that momentum-based models are in general more accurate; whereas the new theory developed for rapidly-varied flow opens a new research direction, so far not investigated in flows through compound channels.

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics.

PubMed

Cheng, Jun; Sulpizi, Marialore; Sprik, Michiel

2009-10-21

The density functional theory based molecular dynamics (DFTMD) method for the computation of redox free energies presented in previous publications and the more recent modification for computation of acidity constants are reviewed. The method uses a half reaction scheme based on reversible insertion/removal of electrons and protons. The proton insertion is assisted by restraining potentials acting as chaperones. The procedure for relating the calculated deprotonation free energies to Brønsted acidities (pK(a)) and the oxidation free energies to electrode potentials with respect to the normal hydrogen electrode is discussed in some detail. The method is validated in an application to the reduction of aqueous 1,4-benzoquinone. The conversion of hydroquinone to quinone can take place via a number of alternative pathways consisting of combinations of acid dissociations, oxidations, or dehydrogenations. The free energy changes of all elementary steps (ten in total) are computed. The accuracy of the calculations is assessed by comparing the energies of different pathways for the same reaction (Hess's law) and by comparison to experiment. This two-sided test enables us to separate the errors related with the restrictions on length and time scales accessible to DFTMD from the errors introduced by the DFT approximation. It is found that the DFT approximation is the main source of error for oxidation free energies.

P-type gallium nitride

DOEpatents

Rubin, M.; Newman, N.; Fu, T.; Ross, J.; Chan, J.

1997-08-12

Several methods have been found to make p-type gallium nitride. P-type gallium nitride has long been sought for electronic devices. N-type gallium nitride is readily available. Discovery of p-type gallium nitride and the methods for making it will enable its use in ultraviolet and blue light-emitting diodes and lasers. pGaN will further enable blue photocathode elements to be made. Molecular beam epitaxy on substrates held at the proper temperatures, assisted by a nitrogen beam of the proper energy produced several types of p-type GaN with hole concentrations of about 5{times}10{sup 11} /cm{sup 3} and hole mobilities of about 500 cm{sup 2} /V-sec, measured at 250 K. P-type GaN can be formed of unintentionally-doped material or can be doped with magnesium by diffusion, ion implantation, or co-evaporation. When applicable, the nitrogen can be substituted with other group III elements such as Al. 9 figs.

P-type gallium nitride

DOEpatents

Rubin, Michael; Newman, Nathan; Fu, Tracy; Ross, Jennifer; Chan, James

1997-01-01

Several methods have been found to make p-type gallium nitride. P-type gallium nitride has long been sought for electronic devices. N-type gallium nitride is readily available. Discovery of p-type gallium nitride and the methods for making it will enable its use in ultraviolet and blue light-emitting diodes and lasers. pGaN will further enable blue photocathode elements to be made. Molecular beam epitaxy on substrates held at the proper temperatures, assisted by a nitrogen beam of the proper energy produced several types of p-type GaN with hole concentrations of about 5.times.10.sup.11 /cm.sup.3 and hole mobilities of about 500 cm.sup.2 /V-sec, measured at 250.degree. K. P-type GaN can be formed of unintentionally-doped material or can be doped with magnesium by diffusion, ion implantation, or co-evaporation. When applicable, the nitrogen can be substituted with other group III elements such as Al.

Chemometric analysis of correlations between electronic absorption characteristics and structural and/or physicochemical parameters for ampholytic substances of biological and pharmaceutical relevance.

PubMed

Judycka-Proma, U; Bober, L; Gajewicz, A; Puzyn, T; Błażejowski, J

2015-03-05

Forty ampholytic compounds of biological and pharmaceutical relevance were subjected to chemometric analysis based on unsupervised and supervised learning algorithms. This enabled relations to be found between empirical spectral characteristics derived from electronic absorption data and structural and physicochemical parameters predicted by quantum chemistry methods or phenomenological relationships based on additivity rules. It was found that the energies of long wavelength absorption bands are correlated through multiparametric linear relationships with parameters reflecting the bulkiness features of the absorbing molecules as well as their nucleophilicity and electrophilicity. These dependences enable the quantitative analysis of spectral features of the compounds, as well as a comparison of their similarities and certain pharmaceutical and biological features. Three QSPR models to predict the energies of long-wavelength absorption in buffers with pH=2.5 and pH=7.0, as well as in methanol, were developed and validated in this study. These models can be further used to predict the long-wavelength absorption energies of untested substances (if they are structurally similar to the training compounds). Copyright © 2014 Elsevier B.V. All rights reserved.

Methodological considerations and future insights for 24-hour dietary recall assessment in children.

PubMed

Foster, Emma; Bradley, Jennifer

2018-03-01

Dietary assessment has come under much criticism of late to the extent that it has been questioned whether self-reported methods of dietary assessment are worth doing at all. Widespread under-reporting of energy intake, limitations due to memory, changes to intake due to the burden of recording and social desirability bias all impact significantly on the accuracy of the dietary information collected. Under-reporting of energy intakes has long been recognized as a problem in dietary research with doubly labeled water measures of energy expenditure uncovering significant under-reporting of energy intakes across different populations and different dietary assessment methods. In this review we focus on dietary assessment with children with particular attention on the 24-hour dietary recall method. We look at the level of under-reporting of energy intakes and how this tends to change with age, gender and body mass index. We discuss potential alternatives to self-reported (or proxy-reported) dietary assessment methods with children, such as biomarkers, and how these do not enable the collection of information important to public health nutrition such as the cooking method, the mixture of foods eaten together or the context in which the food is consumed. We conclude that despite all of the challenges and flaws, the data collected using self-reported dietary assessment methods are extremely valuable. Research into dietary assessment methodology has resulted in significant increases in our understanding of the limitations of self-reported methods and progressive improvements in the accuracy of the data collected. Hence, future investment in dietary surveillance and in improving self-reported methods of intake can make vital contributions to our understanding of dietary intakes and are thus warranted. Copyright © 2017 Elsevier Inc. All rights reserved.

Suprathermal plasma analyzer for the measurement of low-energy electron distribution in the ionosphere.

PubMed

Shimoyama, M; Oyama, K-I; Abe, T; Yau, A W

2011-07-01

It is commonly believed that an energy transfer from thermal to suprathermal electrons (

Synthesis of energy-efficient FSMs implemented in PLD circuits

NASA Astrophysics Data System (ADS)

Nawrot, Radosław; Kulisz, Józef; Kania, Dariusz

2017-11-01

The paper presents an outline of a simple synthesis method of energy-efficient FSMs. The idea consists in using local clock gating to selectively block the clock signal, if no transition of a state of a memory element is required. The research was dedicated to logic circuits using Programmable Logic Devices as the implementation platform, but the conclusions can be applied to any synchronous circuit. The experimental section reports a comparison of three methods of implementing sequential circuits in PLDs with respect to clock distribution: the classical fully synchronous structure, the structure exploiting the Enable Clock inputs of memory elements, and the structure using clock gating. The results show that the approach based on clock gating is the most efficient one, and it leads to significant reduction of dynamic power consumed by the FSM.

Policy Enabling Environment for Corporate Renewable Energy Sourcing

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

Interest in renewable energy (RE) procurement in new markets is on the rise. Corporations are increasing their commitments to procuring RE, motivated by an interest in using clean energy sources and reducing their energy expenses. Many large companies have facilities and supply chains in multiple countries, and are interested in procuring renewable energy in the grids where they use energy. The policy environment around the world plays a key role in shaping where and how corporations will invest in renewables. This fact sheet details findings from a recent 21st Century Power Partnership report, Policies to Enable Corporate Renewable Energy Sourcingmore » Internationally.« less

Long-range, low-cost electric vehicles enabled by robust energy storage

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

Liu, Ping; Ross, Russel; Newman, Aron

2015-09-18

ABSTRACT A variety of inherently robust energy storage technologies hold the promise to increase the range and decrease the cost of electric vehicles (EVs). These technologies help diversify approaches to EV energy storage, complementing current focus on high specific energy lithium-ion batteries. The need for emission-free transportation and a decrease in reliance on imported oil has prompted the development of EVs. To reach mass adoption, a significant reduction in cost and an increase in range are needed. Using the cost per mile of range as the metric, we analyzed the various factors that contribute to the cost and weight ofmore » EV energy storage systems. Our analysis points to two primary approaches for minimizing cost. The first approach, of developing redox couples that offer higher specific energy than state-of-the-art lithium-ion batteries, dominates current research effort, and its challenges and potentials are briefly discussed. The second approach represents a new insight into the EV research landscape. Chemistries and architectures that are inherently more robust reduce the need for system protection and enables opportunities of using energy storage systems to simultaneously serve vehicle structural functions. This approach thus enables the use of low cost, lower specific energy chemistries without increasing vehicle weight. Examples of such systems include aqueous batteries, flow cells, and all solid-state batteries. Research progress in these technical areas is briefly reviewed. Potential research directions that can enable low-cost EVs using multifunctional energy storage technologies are described.« less

High energy X-ray phase and dark-field imaging using a random absorption mask.

PubMed

Wang, Hongchang; Kashyap, Yogesh; Cai, Biao; Sawhney, Kawal

2016-07-28

High energy X-ray imaging has unique advantage over conventional X-ray imaging, since it enables higher penetration into materials with significantly reduced radiation damage. However, the absorption contrast in high energy region is considerably low due to the reduced X-ray absorption cross section for most materials. Even though the X-ray phase and dark-field imaging techniques can provide substantially increased contrast and complementary information, fabricating dedicated optics for high energies still remain a challenge. To address this issue, we present an alternative X-ray imaging approach to produce transmission, phase and scattering signals at high X-ray energies by using a random absorption mask. Importantly, in addition to the synchrotron radiation source, this approach has been demonstrated for practical imaging application with a laboratory-based microfocus X-ray source. This new imaging method could be potentially useful for studying thick samples or heavy materials for advanced research in materials science.

Piezoelectric ribbons printed onto rubber for flexible energy conversion.

PubMed

Qi, Yi; Jafferis, Noah T; Lyons, Kenneth; Lee, Christine M; Ahmad, Habib; McAlpine, Michael C

2010-02-10

The development of a method for integrating highly efficient energy conversion materials onto stretchable, biocompatible rubbers could yield breakthroughs in implantable or wearable energy harvesting systems. Being electromechanically coupled, piezoelectric crystals represent a particularly interesting subset of smart materials that function as sensors/actuators, bioMEMS devices, and energy converters. Yet, the crystallization of these materials generally requires high temperatures for maximally efficient performance, rendering them incompatible with temperature-sensitive plastics and rubbers. Here, we overcome these limitations by presenting a scalable and parallel process for transferring crystalline piezoelectric nanothick ribbons of lead zirconate titanate from host substrates onto flexible rubbers over macroscopic areas. Fundamental characterization of the ribbons by piezo-force microscopy indicates that their electromechanical energy conversion metrics are among the highest reported on a flexible medium. The excellent performance of the piezo-ribbon assemblies coupled with stretchable, biocompatible rubber may enable a host of exciting avenues in fundamental research and novel applications.

Nuclear Energy Enabling Technologies (NEET) Reactor Materials: News for the Reactor Materials Crosscut, May 2016

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

Maloy, Stuart Andrew

In this newsletter for Nuclear Energy Enabling Technologies (NEET) Reactor Materials, pages 1-3 cover highlights from the DOE-NE (Nuclear Energy) programs, pages 4-6 cover determining the stress-strain response of ion-irradiated metallic materials via spherical nanoindentation, and pages 7-8 cover theoretical approaches to understanding long-term materials behavior in light water reactors.

Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

NASA Astrophysics Data System (ADS)

Parker, Jeffrey B.; LoDestro, Lynda L.; Told, Daniel; Merlo, Gabriele; Ricketson, Lee F.; Campos, Alejandro; Jenko, Frank; Hittinger, Jeffrey A. F.

2018-05-01

The vast separation dividing the characteristic times of energy confinement and turbulence in the core of toroidal plasmas makes first-principles prediction on long timescales extremely challenging. Here we report the demonstration of a multiple-timescale method that enables coupling global gyrokinetic simulations with a transport solver to calculate the evolution of the self-consistent temperature profile. This method, which exhibits resiliency to the intrinsic fluctuations arising in turbulence simulations, holds potential for integrating nonlocal gyrokinetic turbulence simulations into predictive, whole-device models.

Nitrogen fixation method and apparatus

DOEpatents

Chen, Hao-Lin

1983-01-01

A method and apparatus for achieving nitrogen fixation includes a volumetric electric discharge chamber. The volumetric discharge chamber provides an even distribution of an electron beam, and enables the chamber to be maintained at a controlled energy to pressure (E/p) ratio. An E/p ratio of from 5 to 15 kV/atm of O.sub.2 /cm promotes the formation of vibrationally excited N.sub.2. Atomic oxygen interacts with vibrationally excited N.sub.2 at a much quicker rate than unexcited N.sub.2, greatly improving the rate at which NO is formed.

Nitrogen fixation method and apparatus

DOEpatents

Chen, H.L.

1983-08-16

A method and apparatus for achieving nitrogen fixation includes a volumetric electric discharge chamber. The volumetric discharge chamber provides an even distribution of an electron beam, and enables the chamber to be maintained at a controlled energy to pressure (E/p) ratio. An E/p ratio of from 5 to 15 kV/atm of O[sub 2]/cm promotes the formation of vibrationally excited N[sub 2]. Atomic oxygen interacts with vibrationally excited N[sub 2] at a much quicker rate than unexcited N[sub 2], greatly improving the rate at which NO is formed. 1 fig.

Fast Learning for Immersive Engagement in Energy Simulations

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

Bush, Brian W; Bugbee, Bruce; Gruchalla, Kenny M

The fast computation which is critical for immersive engagement with and learning from energy simulations would be furthered by developing a general method for creating rapidly computed simplified versions of NREL's computation-intensive energy simulations. Created using machine learning techniques, these 'reduced form' simulations can provide statistically sound estimates of the results of the full simulations at a fraction of the computational cost with response times - typically less than one minute of wall-clock time - suitable for real-time human-in-the-loop design and analysis. Additionally, uncertainty quantification techniques can document the accuracy of the approximate models and their domain of validity. Approximationmore » methods are applicable to a wide range of computational models, including supply-chain models, electric power grid simulations, and building models. These reduced-form representations cannot replace or re-implement existing simulations, but instead supplement them by enabling rapid scenario design and quality assurance for large sets of simulations. We present an overview of the framework and methods we have implemented for developing these reduced-form representations.« less

Approximation of properties of hyperelastic materials with use of energy-based models and biaxial tension data

NASA Astrophysics Data System (ADS)

Jamróz, Weronika

2016-06-01

The paper shows the way enrgy-based models aproximate mechanical properties of hiperelastic materials. Main goal of research was to create a method of finding a set of material constants that are included in a strain energy function that constitutes a heart of an energy-based model. The most optimal set of material constants determines the best adjustment of a theoretical stress-strain relation to the experimental one. This kind of adjustment enables better prediction of behaviour of a chosen material. In order to obtain more precised solution the approximation was made with use of data obtained in a modern experiment widely describen in [1]. To save computation time main algorithm is based on genetic algorithms.

Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory

PubMed Central

Novoderezhkin, Vladimir I.; Doust, Alexander B.; Curutchet, Carles; Scholes, Gregory D.; van Grondelle, Rienk

2010-01-01

Abstract We model the spectra and excitation dynamics in the phycobiliprotein antenna complex PE545 isolated from the unicellular photosynthetic cryptophyte algae Rhodomonas CS24. The excitonic couplings between the eight bilins are calculated using the CIS/6-31G method. The site energies are extracted from a simultaneous fit of the absorption, circular dichroism, fluorescence, and excitation anisotropy spectra together with the transient absorption kinetics using the modified Redfield approach. Quantitative fit of the data enables us to assign the eight exciton components of the spectra and build up the energy transfer picture including pathways and timescales of energy relaxation, thus allowing a visualization of excitation dynamics within the complex. PMID:20643051

Reference dosimetry study for 3 MEV electron beam accelerator in malaysia

NASA Astrophysics Data System (ADS)

Ali, Noriah Mod; Sunaga, Hiromi; Tanaka, Ryuichi

1995-09-01

An effective quality assurance programme is initiated for the use of the electron beam with energies up to 3 MeV. The key element of the programme is the establishment of a relationship between the standardised beam to the routine technique which is employed to verify the beam parameter. A total absorbing calorimeter was adopted as a suitable reference system and when used in combination with the electron current densitymeter (ECD) will enable to determine the mean energy for electron with energies between 1 to 3 MeV. An appropriate method of transfering the standard parameter is studied and the work that is expected to optimise the accuracy attainable with routine check-up of the irradiation parameter are presented.

Discovering Free Energy Basins for Macromolecular Systems via Guided Multiscale Simulation

PubMed Central

Sereda, Yuriy V.; Singharoy, Abhishek B.; Jarrold, Martin F.; Ortoleva, Peter J.

2012-01-01

An approach for the automated discovery of low free energy states of macromolecular systems is presented. The method does not involve delineating the entire free energy landscape but proceeds in a sequential free energy minimizing state discovery, i.e., it first discovers one low free energy state and then automatically seeks a distinct neighboring one. These states and the associated ensembles of atomistic configurations are characterized by coarse-grained variables capturing the large-scale structure of the system. A key facet of our approach is the identification of such coarse-grained variables. Evolution of these variables is governed by Langevin dynamics driven by thermal-average forces and mediated by diffusivities, both of which are constructed by an ensemble of short molecular dynamics runs. In the present approach, the thermal-average forces are modified to account for the entropy changes following from our knowledge of the free energy basins already discovered. Such forces guide the system away from the known free energy minima, over free energy barriers, and to a new one. The theory is demonstrated for lactoferrin, known to have multiple energy-minimizing structures. The approach is validated using experimental structures and traditional molecular dynamics. The method can be generalized to enable the interpretation of nanocharacterization data (e.g., ion mobility – mass spectrometry, atomic force microscopy, chemical labeling, and nanopore measurements). PMID:22423635

Resident Space Object Characterization and Behavior Understanding via Machine Learning and Ontology-based Bayesian Networks

NASA Astrophysics Data System (ADS)

Furfaro, R.; Linares, R.; Gaylor, D.; Jah, M.; Walls, R.

2016-09-01

In this paper, we present an end-to-end approach that employs machine learning techniques and Ontology-based Bayesian Networks (BN) to characterize the behavior of resident space objects. State-of-the-Art machine learning architectures (e.g. Extreme Learning Machines, Convolutional Deep Networks) are trained on physical models to learn the Resident Space Object (RSO) features in the vectorized energy and momentum states and parameters. The mapping from measurements to vectorized energy and momentum states and parameters enables behavior characterization via clustering in the features space and subsequent RSO classification. Additionally, Space Object Behavioral Ontologies (SOBO) are employed to define and capture the domain knowledge-base (KB) and BNs are constructed from the SOBO in a semi-automatic fashion to execute probabilistic reasoning over conclusions drawn from trained classifiers and/or directly from processed data. Such an approach enables integrating machine learning classifiers and probabilistic reasoning to support higher-level decision making for space domain awareness applications. The innovation here is to use these methods (which have enjoyed great success in other domains) in synergy so that it enables a "from data to discovery" paradigm by facilitating the linkage and fusion of large and disparate sources of information via a Big Data Science and Analytics framework.

Electromagnetic energy transport in nanoparticle chains via dark plasmon modes.

PubMed

Solis, David; Willingham, Britain; Nauert, Scott L; Slaughter, Liane S; Olson, Jana; Swanglap, Pattanawit; Paul, Aniruddha; Chang, Wei-Shun; Link, Stephan

2012-03-14

Using light to exchange information offers large bandwidths and high speeds, but the miniaturization of optical components is limited by diffraction. Converting light into electron waves in metals allows one to overcome this problem. However, metals are lossy at optical frequencies and large-area fabrication of nanometer-sized structures by conventional top-down methods can be cost-prohibitive. We show electromagnetic energy transport with gold nanoparticles that were assembled into close-packed linear chains. The small interparticle distances enabled strong electromagnetic coupling causing the formation of low-loss subradiant plasmons, which facilitated energy propagation over many micrometers. Electrodynamic calculations confirmed the dark nature of the propagating mode and showed that disorder in the nanoparticle arrangement enhances energy transport, demonstrating the viability of using bottom-up nanoparticle assemblies for ultracompact opto-electronic devices. © 2012 American Chemical Society

Modeling elasticity in crystal growth.

PubMed

Elder, K R; Katakowski, Mark; Haataja, Mikko; Grant, Martin

2002-06-17

A new model of crystal growth is presented that describes the phenomena on atomic length and diffusive time scales. The former incorporates elastic and plastic deformation in a natural manner, and the latter enables access to time scales much larger than conventional atomic methods. The model is shown to be consistent with the predictions of Read and Shockley for grain boundary energy, and Matthews and Blakeslee for misfit dislocations in epitaxial growth.

On Predicting the Crystal Structure of Energetic Materials From Quantum Mechanics

DTIC Science & Technology

2008-12-01

DE ABSTRACT A quantum-mechanically-based potential energy function that describes interactions of dimers of the explosive ...method is capable of producing force fields for interactions of the molecular crystalline explosive RDX, and appears to be suitable to enable reliable...Ridge, TN. Byrd, E.F.C., Scuseria, G.E., Chabalowski, C.F., 2004: “An ab initio study of solid nitromethane , HMX, RDX and CL20: Successes and

Evolution of synchrotron-radiation-based Mössbauer absorption spectroscopy for various isotopes

NASA Astrophysics Data System (ADS)

Seto, Makoto; Masuda, Ryo; Kobayashi, Yasuhiro; Kitao, Shinji; Kurokuzu, Masayuki; Saito, Makina; Hosokawa, Shuuich; Ishibashi, Hiroki; Mitsui, Takaya; Yoda, Yoshitaka; Mibu, Ko

2017-11-01

Synchrotron-radiation-based Mössbauer spectroscopy that yields absorption type Mössbauer spectra has been applied to various isotopes. This method enables the advanced measurement by using the excellent features of synchrotron radiation, such as Mössbauer spectroscopic measurement under high-pressures. Furthermore, energy selectivity of synchrotron radiation allows us to measure 40K Mössbauer spectra, of which observation is impossible by using ordinary radioactive sources because the first excited state of 40K is not populated by any radioactive parent nuclides. Moreover, this method has flexibility of the experimental setup that the measured sample can be used as a transmitter or a scatterer, depending on the sample conditions. To enhance the measurement efficiency of the spectroscopy, we developed a detection system in which a windowless avalanche photodiode (APD) detector is combined with a vacuum cryostat to detect internal conversion electrons adding to X-rays accompanied by nuclear de-excitation. In particular, by selecting the emission from the scatterer sample, depth selective synchrotron-radiation-based Mössbauer spectroscopy is possible. Furthermore, limitation of the time window in the delayed components enables us to obtain narrow linewidth in Mössbauer spectra. Measurement system that records velocity dependent time spectra and energy information simultaneously realizes the depth selective and narrow linewidth measurement.

Simultaneous and rapid determination of caffeine and taurine in energy drinks by MEKC in a short capillary with dual contactless conductivity/photometry detection.

PubMed

Vochyánová, Blanka; Opekar, František; Tůma, Petr

2014-06-01

A method has been developed for the simultaneous determination of taurine and caffeine using a laboratory-made instrument enabling separation analysis in a short 10.5 cm capillary. The substances are detected using a contactless conductometry/ultraviolet (UV) photometry detector that enables recording both signals at one place in the capillary. The separation of caffeine and taurine was performed using the MEKC technique in a BGE with the composition 40 mM CHES, 15 mM NaOH, and 50 mM SDS, pH 9.36. Under these conditions, the migration time of caffeine is 43 s and of taurine 60 s; LOD for caffeine is 4 mg/L using photometric detection and LOD for taurine is 24 mg/L using contactless conductometric detection. The standard addition method was used for determination in Red Bull energy drink of caffeine 317 mg/L and taurine 3860 mg/L; the contents in Kamikaze drink were 468 mg/L caffeine and 4110 mg/L taurine. The determined values are in good agreement with the declared contents of these substances. RSD does not exceed 3%. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Self-Assembled Resonance Energy Transfer Keys for Secure Communication over Classical Channels.

PubMed

Nellore, Vishwa; Xi, Sam; Dwyer, Chris

2015-12-22

Modern authentication and communication protocols increasingly use physical keys in lieu of conventional software-based keys for security. This shift is primarily driven by the ability to derive a unique, unforgeable signature from a physical key. The sole demonstration of an unforgeable key, thus far, has been through quantum key distribution, which suffers from limited communication distances and expensive infrastructure requirements. Here, we show a method for creating unclonable keys by molecular self-assembly of resonance energy transfer (RET) devices. It is infeasible to clone the RET-key due to the inability to characterize the key using current technology, the large number of input-output combinations per key, and the variation of the key's response with time. However, the manufacturer can produce multiple identical devices, which enables inexpensive, secure authentication and communication over classical channels, and thus any distance. Through a detailed experimental survey of the nanoscale keys, we demonstrate that legitimate users are successfully authenticated 99.48% of the time and the false-positives are only 0.39%, over two attempts. We estimate that a legitimate user would have a computational advantage of more than 10(340) years over an attacker. Our method enables the discovery of physical key based multiparty authentication and communication schemes that are both practical and possess unprecedented security.

Time-resolved vibrational spectroscopy

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

Tokmakoff, Andrei; Champion, Paul; Heilweil, Edwin J.

2009-05-14

This document contains the Proceedings from the 14th International Conference on Time-Resolved Vibrational Spectroscopy, which was held in Meredith, NH from May 9-14, 2009. The study of molecular dynamics in chemical reaction and biological processes using time-resolved spectroscopy plays an important role in our understanding of energy conversion, storage, and utilization problems. Fundamental studies of chemical reactivity, molecular rearrangements, and charge transport are broadly supported by the DOE's Office of Science because of their role in the development of alternative energy sources, the understanding of biological energy conversion processes, the efficient utilization of existing energy resources, and the mitigation ofmore » reactive intermediates in radiation chemistry. In addition, time-resolved spectroscopy is central to all fiveof DOE's grand challenges for fundamental energy science. The Time-Resolved Vibrational Spectroscopy conference is organized biennially to bring the leaders in this field from around the globe together with young scientists to discuss the most recent scientific and technological advances. The latest technology in ultrafast infrared, Raman, and terahertz spectroscopy and the scientific advances that these methods enable were covered. Particular emphasis was placed on new experimental methods used to probe molecular dynamics in liquids, solids, interfaces, nanostructured materials, and biomolecules.« less

Dual-Energy Micro-CT Functional Imaging of Primary Lung Cancer in Mice Using Gold and Iodine Nanoparticle Contrast Agents: A Validation Study

PubMed Central

Ashton, Jeffrey R.; Clark, Darin P.; Moding, Everett J.; Ghaghada, Ketan; Kirsch, David G.; West, Jennifer L.; Badea, Cristian T.

2014-01-01

Purpose To provide additional functional information for tumor characterization, we investigated the use of dual-energy computed tomography for imaging murine lung tumors. Tumor blood volume and vascular permeability were quantified using gold and iodine nanoparticles. This approach was compared with a single contrast agent/single-energy CT method. Ex vivo validation studies were performed to demonstrate the accuracy of in vivo contrast agent quantification by CT. Methods Primary lung tumors were generated in LSL-KrasG12D; p53FL/FL mice. Gold nanoparticles were injected, followed by iodine nanoparticles two days later. The gold accumulated in tumors, while the iodine provided intravascular contrast. Three dual-energy CT scans were performed–two for the single contrast agent method and one for the dual contrast agent method. Gold and iodine concentrations in each scan were calculated using a dual-energy decomposition. For each method, the tumor fractional blood volume was calculated based on iodine concentration, and tumor vascular permeability was estimated based on accumulated gold concentration. For validation, the CT-derived measurements were compared with histology and inductively-coupled plasma optical emission spectroscopy measurements of gold concentrations in tissues. Results Dual-energy CT enabled in vivo separation of gold and iodine contrast agents and showed uptake of gold nanoparticles in the spleen, liver, and tumors. The tumor fractional blood volume measurements determined from the two imaging methods were in agreement, and a high correlation (R2 = 0.81) was found between measured fractional blood volume and histology-derived microvascular density. Vascular permeability measurements obtained from the two imaging methods agreed well with ex vivo measurements. Conclusions Dual-energy CT using two types of nanoparticles is equivalent to the single nanoparticle method, but allows for measurement of fractional blood volume and permeability with a single scan. As confirmed by ex vivo methods, CT-derived nanoparticle concentrations are accurate. This method could play an important role in lung tumor characterization by CT. PMID:24520351

Energy Modeling of IoT Mobile Terminals on WiFi Environmental Impacts †.

PubMed

Sun, Yuxia; Chen, Junxian; Tang, Yong; Chen, Yanjia

2018-05-28

With the popularity of various IoT mobile terminals such as mobile phones and sensors, the energy problems of IoT mobile terminals have attracted increasingly more attention. In this paper, we explore the impacts of some important factors of WiFi environments on the energy consumption of mobile phones, which are typical IoT end devices. The factors involve the WiFi signal strength under good signal conditions, the type and the amount of protocol packets that are initiated by WiFi APs (Access Points) to maintain basic network communication with the phones. Controlled experiments are conducted to quantitatively study the phone energy impacts by the above WiFi environmental factors. To describe such impacts, we construct a time-based signal strength-aware energy model and packet type/amount-aware energy models. The models constructed in the paper corroborate the following user experience on phone energy consumption: (1) a phone's energy is drawn faster under higher WiFi signal strengths than under lower ones even in normal signal conditions; (2) phones consume energy faster in a public WiFi network than in a private one even in the basic phone state. The energy modeling methods proposed in the paper enable ordinary developers to analyze phone energy draw conveniently by utilizing inexpensive power meters as measurement tools. The modeling methods are general and are able to be used for phones of any type and any platform.

Large Scale Brownian Dynamics of Confined Suspensions of Rigid Particles

NASA Astrophysics Data System (ADS)

Donev, Aleksandar; Sprinkle, Brennan; Balboa, Florencio; Patankar, Neelesh

2017-11-01

We introduce new numerical methods for simulating the dynamics of passive and active Brownian colloidal suspensions of particles of arbitrary shape sedimented near a bottom wall. The methods also apply for periodic (bulk) suspensions. Our methods scale linearly in the number of particles, and enable previously unprecedented simulations of tens to hundreds of thousands of particles. We demonstrate the accuracy and efficiency of our methods on a suspension of boomerang-shaped colloids. We also model recent experiments on active dynamics of uniform suspensions of spherical microrollers. This work was supported in part by the National Science Foundation under award DMS-1418706, and by the U.S. Department of Energy under award DE-SC0008271.

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

DOE PAGES

Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; ...

2015-11-16

Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

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

Nucleotide-Specific Contrast for DNA Sequencing by Electron Spectroscopy

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

Mankos, Marian; Persson, Henrik H. J.; N’Diaye, Alpha T.

DNA sequencing by imaging in an electron microscope is an approach that holds promise to deliver long reads with low error rates and without the need for amplification. Earlier work using transmission electron microscopes, which use high electron energies on the order of 100 keV, has shown that low contrast and radiation damage necessitates the use of heavy atom labeling of individual nucleotides, which increases the read error rates. Other prior work using scattering electrons with much lower energy has shown to suppress beam damage on DNA. Here we explore possibilities to increase contrast by employing two methods, X-ray photoelectronmore » and Auger electron spectroscopy. Using bulk DNA samples with monomers of each base, both methods are shown to provide contrast mechanisms that can distinguish individual nucleotides without labels. In conclusion, both spectroscopic techniques can be readily implemented in a low energy electron microscope, which may enable label-free DNA sequencing by direct imaging.« less

Nucleotide-Specific Contrast for DNA Sequencing by Electron Spectroscopy

DOE PAGES

Mankos, Marian; Persson, Henrik H. J.; N’Diaye, Alpha T.; ...

2016-05-05

DNA sequencing by imaging in an electron microscope is an approach that holds promise to deliver long reads with low error rates and without the need for amplification. Earlier work using transmission electron microscopes, which use high electron energies on the order of 100 keV, has shown that low contrast and radiation damage necessitates the use of heavy atom labeling of individual nucleotides, which increases the read error rates. Other prior work using scattering electrons with much lower energy has shown to suppress beam damage on DNA. Here we explore possibilities to increase contrast by employing two methods, X-ray photoelectronmore » and Auger electron spectroscopy. Using bulk DNA samples with monomers of each base, both methods are shown to provide contrast mechanisms that can distinguish individual nucleotides without labels. In conclusion, both spectroscopic techniques can be readily implemented in a low energy electron microscope, which may enable label-free DNA sequencing by direct imaging.« less

A biomimetic, energy-harvesting, obstacle-avoiding, path-planning algorithm for UAVs

NASA Astrophysics Data System (ADS)

Gudmundsson, Snorri

This dissertation presents two new approaches to energy harvesting for Unmanned Aerial Vehicles (UAV). One method is based on the Potential Flow Method (PFM); the other method seeds a wind-field map based on updraft peak analysis and then applies a variant of the Bellman-Ford algorithm to find the minimum-cost path. Both methods are enhanced by taking into account the performance characteristics of the aircraft using advanced performance theory. The combined approach yields five possible trajectories from which the one with the minimum energy cost is selected. The dissertation concludes by using the developed theory and modeling tools to simulate the flight paths of two small Unmanned Aerial Vehicles (sUAV) in the 500 kg and 250 kg class. The results show that, in mountainous regions, substantial energy can be recovered, depending on topography and wind characteristics. For the examples presented, as much as 50% of the energy was recovered for a complex, multi-heading, multi-altitude, 170 km mission in an average wind speed of 9 m/s. The algorithms constitute a Generic Intelligent Control Algorithm (GICA) for autonomous unmanned aerial vehicles that enables an extraction of atmospheric energy while completing a mission trajectory. At the same time, the algorithm. automatically adjusts the flight path in order to avoid obstacles, in a fashion not unlike what one would expect from living organisms, such as birds and insects. This multi-disciplinary approach renders the approach biomimetic, i.e. it constitutes a synthetic system that “mimics the formation and function of biological mechanisms and processes.”.

Investigation of α-MnO 2 Tunneled Structures as Model Cation Hosts for Energy Storage

DOE PAGES

Housel, Lisa M.; Wang, Lei; Abraham, Alyson; ...

2018-02-19

Future advances in energy storage systems rely on identification of appropriate target materials and deliberate synthesis of the target materials with control of their physiochemical properties in order to disentangling the contributions of distinct properties to the functional electrochemistry. Furthermore, this goal demands systematic inquiry using model materials that provide the opportunity for significant synthetic versatility and control. Ideally, a material family that enables direct manipulation of characteristics including composition, defects and crystallite size while remaining within the defined structural framework would be necessary. Accomplishing this through direct synthetic methods is desirable to minimize the complicating effects of secondary processing.

Calculated stopping powers of low-energy electrons in some materials of interest in radiation protection.

PubMed

Akande, W

1993-03-01

Stopping powers of low-energy (< 10 keV) electrons in aluminum, copper, cesium, barium, lead, lithium, and uranium were calculated using an analytic method. The interaction of the electrons with the materials were characterized in terms of three cross sections for total ionization and total scattering. Experimental cross section data were collated, where available, for the materials. The expressions were then fitted to the data to obtain the values of the relevant constants in the expressions. This enabled the basic equation of stopping powers of electrons to be evaluated for the materials. Comparison of the results obtained with those of other workers was affected.

Investigation of α-MnO 2 Tunneled Structures as Model Cation Hosts for Energy Storage

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

Housel, Lisa M.; Wang, Lei; Abraham, Alyson

Future advances in energy storage systems rely on identification of appropriate target materials and deliberate synthesis of the target materials with control of their physiochemical properties in order to disentangling the contributions of distinct properties to the functional electrochemistry. Furthermore, this goal demands systematic inquiry using model materials that provide the opportunity for significant synthetic versatility and control. Ideally, a material family that enables direct manipulation of characteristics including composition, defects and crystallite size while remaining within the defined structural framework would be necessary. Accomplishing this through direct synthetic methods is desirable to minimize the complicating effects of secondary processing.

Scanning Electron Microscopy (SEM) Procedure for HE Powders on a Zeiss Sigma HD VP SEM

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

Zaka, F.

This method describes the characterization of inert and HE materials by the Zeiss Sigma HD VP field emission Scanning Electron Microscope (SEM). The SEM uses an accelerated electron beam to generate high-magnification images of explosives and other materials. It is fitted with five detectors (SE, Inlens, STEM, VPSE, HDBSD) to enable imaging of the sample via different secondary electron signatures, angles, and energies. In addition to imaging through electron detection, the microscope is also fitted with two Oxford Instrument Energy Dispersive Spectrometer (EDS) 80 mm detectors to generate elemental constituent spectra and two-dimensional maps of the material being scanned.

T-L Plane Abstraction-Based Energy-Efficient Real-Time Scheduling for Multi-Core Wireless Sensors

PubMed Central

Kim, Youngmin; Lee, Ki-Seong; Pham, Ngoc-Son; Lee, Sun-Ro; Lee, Chan-Gun

2016-01-01

Energy efficiency is considered as a critical requirement for wireless sensor networks. As more wireless sensor nodes are equipped with multi-cores, there are emerging needs for energy-efficient real-time scheduling algorithms. The T-L plane-based scheme is known to be an optimal global scheduling technique for periodic real-time tasks on multi-cores. Unfortunately, there has been a scarcity of studies on extending T-L plane-based scheduling algorithms to exploit energy-saving techniques. In this paper, we propose a new T-L plane-based algorithm enabling energy-efficient real-time scheduling on multi-core sensor nodes with dynamic power management (DPM). Our approach addresses the overhead of processor mode transitions and reduces fragmentations of the idle time, which are inherent in T-L plane-based algorithms. Our experimental results show the effectiveness of the proposed algorithm compared to other energy-aware scheduling methods on T-L plane abstraction. PMID:27399722

Development of a calculation method for estimating specific energy distribution in complex radiation fields.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Niita, Koji

2006-01-01

Estimation of the specific energy distribution in a human body exposed to complex radiation fields is of great importance in the planning of long-term space missions and heavy ion cancer therapies. With the aim of developing a tool for this estimation, the specific energy distributions in liquid water around the tracks of several HZE particles with energies up to 100 GeV n(-1) were calculated by performing track structure simulation with the Monte Carlo technique. In the simulation, the targets were assumed to be spherical sites with diameters from 1 nm to 1 microm. An analytical function to reproduce the simulation results was developed in order to predict the distributions of all kinds of heavy ions over a wide energy range. The incorporation of this function into the Particle and Heavy Ion Transport code System (PHITS) enables us to calculate the specific energy distributions in complex radiation fields in a short computational time.

Students Teach Pupils Environmental Issues and Renewable Energy

NASA Astrophysics Data System (ADS)

Friman, H.; Banner, I.; Tuchin, B. S.; Einav, Y.

2018-05-01

Technological advances and accessibility to information on the internet have opened a new channel of pupils that are being taught by students throughout the country. Students, full of motivation and a will to learn and teach, have understood that this way is good for them – enabling them to profit from a side job and take advantage of the knowledge they have accumulated in their degree. Holon Institute of Technology (“HIT”) developed a new program at the Faculty of Electrical Engineering. The Renewable Energy program gives the students technical and practical aspects of energy use (technology and methodology of the study) and energy efficiency. The program also deals with minimizing the environmental impacts of energy use, as well as with energy economy and environmental policy. The entrance of students to the field of teaching pupils while still in their studies brings many advantages, such as: fresh knowledge, motivation to teach, and innovative, out of the ordinary methods that arouse interest in the pupils and intrigue them.

Optimizing Cellular Networks Enabled with Renewal Energy via Strategic Learning.

PubMed

Sohn, Insoo; Liu, Huaping; Ansari, Nirwan

2015-01-01

An important issue in the cellular industry is the rising energy cost and carbon footprint due to the rapid expansion of the cellular infrastructure. Greening cellular networks has thus attracted attention. Among the promising green cellular network techniques, the renewable energy-powered cellular network has drawn increasing attention as a critical element towards reducing carbon emissions due to massive energy consumption in the base stations deployed in cellular networks. Game theory is a branch of mathematics that is used to evaluate and optimize systems with multiple players with conflicting objectives and has been successfully used to solve various problems in cellular networks. In this paper, we model the green energy utilization and power consumption optimization problem of a green cellular network as a pilot power selection strategic game and propose a novel distributed algorithm based on a strategic learning method. The simulation results indicate that the proposed algorithm achieves correlated equilibrium of the pilot power selection game, resulting in optimum green energy utilization and power consumption reduction.

FY2013 Energy Storage R&D Progress Report

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

none,

2014-02-01

The FY 2013 Progress Report for Energy Storage R&D focuses on advancing the development of batteries to enable a large market penetration of hybrid and electric vehicles. Program targets focus on overcoming technical barriers to enable market success including: (1) significantly reducing battery cost, (2) increasing battery performance (power, energy, durability), (3) reducing battery weight & volume, and (4) increasing battery tolerance to abusive conditions such as short circuit, overcharge, and crush.

Room Temperature Sulfur Battery Cathode Design and Processing Techniques

NASA Astrophysics Data System (ADS)

Carter, Rachel

As the population grows and energy demand increases, climate change threatens causing energy storage research to focus on fulfilling the requirements of two major energy sectors with next generation batteries: (1) portable energy and (2) stationary storage.1 Where portable energy can decrease transportation-related harmful emissions and enable advanced next-generation technologies,1 and stationary storage can facilitate widespread deployment of renewable energy sources, alleviating the demand on fossil fuels and lowering emissions. Portable energy can enable zero-emission transportation and can deploy portable power in advanced electronics across fields including medical and defense. Currently fully battery powered cars are limited in driving distance, which is dictated by the energy density and weight of the state-of-the-art Li-ion battery, and similarly advancement of portable electronics is significantly hindered by heavy batteries with short charge lives. In attempt to enable advanced portable energy, significant research is aiming to improve the conventional Li-ion batteries and explore beyond Li-ion battery chemistries with the primary goal of demonstrating higher energy density to enable lighter weight cells with longer battery life. Further, with the inherent intermittency challenges of our most prominent renewable energy sources, wind and solar, discovery of batteries capable of cost effectively and reliably balancing the generation of the renewable energy sources with the real-time energy demand is required for grid scale viability. Stationary storage will provide load leveling to renewable resources by storing excess energy at peak generation and delivering stored excess during periods of lower generation. This application demands highly abundant, low-cost active materials and long-term cycle stability, since infrastructure costs (combined with the renewable) must compete with burning natural gas. Development of a battery with these characteristics will require exploration of chemistries beyond the Li-ion battery for a system consisting of low cost active materials and promising device performance. (Abstract shortened by ProQuest.).

Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics.

PubMed

Hayes, Ryan L; Armacost, Kira A; Vilseck, Jonah Z; Brooks, Charles L

2017-04-20

Multisite λ dynamics (MSλD) is a powerful emerging method in free energy calculation that allows prediction of relative free energies for a large set of compounds from very few simulations. Calculating free energy differences between substituents that constitute large volume or flexibility jumps in chemical space is difficult for free energy methods in general, and for MSλD in particular, due to large free energy barriers in alchemical space. This study demonstrates that a simple biasing potential can flatten these barriers and introduces an algorithm that determines system specific biasing potential coefficients. Two sources of error, deep traps at the end points and solvent disruption by hard-core potentials, are identified. Both scale with the size of the perturbed substituent and are removed by sharp biasing potentials and a new soft-core implementation, respectively. MSλD with landscape flattening is demonstrated on two sets of molecules: derivatives of the heat shock protein 90 inhibitor geldanamycin and derivatives of benzoquinone. In the benzoquinone system, landscape flattening leads to 2 orders of magnitude improvement in transition rates between substituents and robust solvation free energies. Landscape flattening opens up new applications for MSλD by enabling larger chemical perturbations to be sampled with improved precision and accuracy.

MEASUREMENTS OF AIRBORNE CONCENTRATIONS OF RADON AND THORON DECAY PRODUCTS.

PubMed

Chalupnik, S; Skubacz, K; Urban, P; Wysocka, M

2017-11-01

Liquid scintillation counting (LSC) is a measuring technique, broadly applied in environmental monitoring of radionuclides. One of the possible applications of LSC is the measurement of radon and thoron decay products. But this method is suitable only for grab sampling. For long-term measurements a different technique can be applied-monitors of potential alpha energy concentration (PAEC) with thermoluminescent detectors (TLD). In these devices, called Alfa-2000 sampling probe, TL detectors (CaSO4:Dy) are applied for alpha particles counting. Three independent heads are placed over the membrane filter in a dust sampler's microcyclone. Such solution enables simultaneous measurements of PAEC and dust content. Moreover, the information which is stored in TLD chips is the energy of alpha particles, not the number of counted particles. Therefore, the readout of TL detector shows directly potential alpha energy, with no dependence on equilibrium factor, etc. This technique, which had been used only for radon decay products measurements, was modified by author to allow simultaneous measurements of radon and thoron PAEC. The LSC method can be used for calibration of portable radon decay products monitors. The LSC method has the advantage to be an absolute one, the TLD method to measure directly the (dose relevant) deposited energy. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Overview of DOE-NE Proliferation and Terrorism Risk Assessment

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

Sadasivan, Pratap

2012-08-24

Research objectives are: (1) Develop technologies and other solutions that can improve the reliability, sustain the safety, and extend the life of current reactors; (2) Develop improvements in the affordability of new reactors to enable nuclear energy; (3) Develop Sustainable Nuclear Fuel Cycles; and (4) Understand and minimize the risks of nuclear proliferation and terrorism. The goal is to enable the use of risk information to inform NE R&D program planning. The PTRA program supports DOE-NE's goal of using risk information to inform R&D program planning. The FY12 PTRA program is focused on terrorism risk. The program includes a mixmore » of innovative methods that support the general practice of risk assessments, and selected applications.« less

[2+2] cycloaddition of 1,3-dienes by visible light photocatalysis.

PubMed

Hurtley, Anna E; Lu, Zhan; Yoon, Tehshik P

2014-08-18

[2+2] photocycloadditions of 1,3-dienes represent a powerful yet synthetically underutilized class of reactions. We report that visible light absorbing transition metal complexes enable the [2+2] cycloaddition of a diverse range of 1,3-dienes. The ability to use long-wavelength visible light is attractive because these reaction conditions tolerate the presence of sensitive functional groups that might be readily decomposed by the high-energy UVC radiation required for direct photoexcitation of 1,3-dienes. The resulting vinylcyclobutane products are poised for a variety of further diversification reactions, and this method is consequently expected to be powerfully enabling in the synthesis of complex organic targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Frontiers of controlling energy levels at interfaces

NASA Astrophysics Data System (ADS)

Koch, Norbert

The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.

Convergence acceleration of molecular dynamics methods for shocked materials using velocity scaling

NASA Astrophysics Data System (ADS)

Taylor, DeCarlos E.

2017-03-01

In this work, a convergence acceleration method applicable to extended system molecular dynamics techniques for shock simulations of materials is presented. The method uses velocity scaling to reduce the instantaneous value of the Rankine-Hugoniot conservation of energy constraint used in extended system molecular dynamics methods to more rapidly drive the system towards a converged Hugoniot state. When used in conjunction with the constant stress Hugoniostat method, the velocity scaled trajectories show faster convergence to the final Hugoniot state with little difference observed in the converged Hugoniot energy, pressure, volume and temperature. A derivation of the scale factor is presented and the performance of the technique is demonstrated using the boron carbide armour ceramic as a test material. It is shown that simulation of boron carbide Hugoniot states, from 5 to 20 GPa, using both a classical Tersoff potential and an ab initio density functional, are more rapidly convergent when the velocity scaling algorithm is applied. The accelerated convergence afforded by the current algorithm enables more rapid determination of Hugoniot states thus reducing the computational demand of such studies when using expensive ab initio or classical potentials.

Chemistry of personalized solar energy.

PubMed

Nocera, Daniel G

2009-11-02

Personalized energy (PE) is a transformative idea that provides a new modality for the planet's energy future. By providing solar energy to the individual, an energy supply becomes secure and available to people of both legacy and nonlegacy worlds and minimally contributes to an increase in the anthropogenic level of carbon dioxide. Because PE will be possible only if solar energy is available 24 h a day, 7 days a week, the key enabler for solar PE is an inexpensive storage mechanism. HY (Y = halide or OH(-)) splitting is a fuel-forming reaction of sufficient energy density for large-scale solar storage, but the reaction relies on chemical transformations that are not understood at the most basic science level. Critical among these are multielectron transfers that are proton-coupled and involve the activation of bonds in energy-poor substrates. The chemistry of these three italicized areas is developed, and from this platform, discovery paths leading to new hydrohalic acid- and water-splitting catalysts are delineated. The latter water-splitting catalyst captures many of the functional elements of photosynthesis. In doing so, a highly manufacturable and inexpensive method for solar PE storage has been discovered.

Applying 2D-2cLIF-EET thermometry for micro-droplet internal temperature imaging

NASA Astrophysics Data System (ADS)

Palmer, Johannes; Reddemann, Manuel A.; Kirsch, Valeri; Kneer, Reinhold

2018-03-01

A new measurement system called "pulsed 2D-2cLIF-EET" has been developed to study temperature fields inside micro-droplets. Pulsed fluorescence excitation allows motion blur suppression and thus simultaneous measurement of droplet size and temperature. Occurrence of morphology-dependent resonances and subsequent stimulated dye emission are accounted for by using "enhanced energy transfer". The energy transfer requires a second dye that allows re-absorption of stimulated emission and thus enables a shift of dye-lasing to higher wavelengths. However, records of the droplet's internal temperature field reveal a nonphysical inhomogeneity that is based on locally changing dye excitation intensity and locally changing efficiency of the energy transfer. Dynamics of the inhomogeneity effect are studied extensively by imaging and spectroscopy. Results are used for method optimization.

ARC-2002-ACD02-0061-5

NASA Image and Video Library

2002-02-26

Microvave effects on plant growth (alfalfa), shown here is Dr. Jay Skiles of NASA Ames Research Center, Moffett Field, Calif. NASA scientists are about to test that hypothesis by evaluating the effects of continuously beaming weak microwaves on alfalfa plants during laboratory tests. Microwaves derived from solar power and transmitted by orbiting satellites to electric power stations on Earth may someday enable U.S. energy self-sufficiency, but is this method safe for local plant life?

ARC-2002-ACD02-0061-4

NASA Image and Video Library

2002-02-26

Microvave effects on plant growth (alfalfa), shown here is Dr. Jay Skiles of NASA Ames Research Center, Moffett Field, Calif. NASA scientists are about to test that hypothesis by evaluating the effects of continuously beaming weak microwaves on alfalfa plants during laboratory tests. Microwaves derived from solar power and transmitted by orbiting satellites to electric power stations on Earth may someday enable U.S. energy self-sufficiency, but is this method safe for local plant life?

Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis

NASA Astrophysics Data System (ADS)

Andrés Cisneros, G.; Yang, Weitao

Reaction paths on potential energy surfaces obtained from QM/MM calculations of enzymatic or solution reactions depend on the starting structure employed for the path calculations. The free energies associated with these paths should be more reliable for studying reaction mechanisms, because statistical averages are used. To investigate this, the role of enzyme environment fluctuations on reaction paths has been studied with an ab initio QM/MM method for the first step of the reaction catalyzed by 4-oxalocrotonate tautomerase (4OT). Four minimum energy paths (MEPs) are compared, which have been determined with two different methods. The first path (path A) has been determined with a procedure that combines the nudged elastic band (NEB) method and a second order parallel path optimizer recently developed in our group. The second path (path B) has also been determined by the combined procedure, however, the enzyme environment has been relaxed by molecular dynamics (MD) simulations. The third path (path C) has been determined with the coordinate driving (CD) method, using the enzyme environment from path B. We compare these three paths to a previously determined path (path D) determined with the CD method. In all four cases the QM/MM-FE method (Y. Zhang et al., JCP, 112, 3483) was employed to obtain the free energy barriers for all four paths. In the case of the combined procedure, the reaction path is approximated by a small number of images which are optimized to the MEP in parallel, which results in a reduced computational cost. However, this does not allow the FEP calculation on the MEP. In order to perform FEP calculations on these paths, we introduce a modification to the NEB method that enables the addition of as many extra images to the path as needed for the FEP calculations. The calculated potential energy barriers show differences in the activation barrier between the calculated paths of as much as 5.17 kcal/mol. However, the largest free energy barrier difference is 1.58 kcal/mol. These results show the importance of the inclusion of the environment fluctuation in the calculation of enzymatic activation barriers

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

NASA Astrophysics Data System (ADS)

Erhard, Jannis; Bleiziffer, Patrick; Görling, Andreas

2016-09-01

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

Direct simulation Monte Carlo modeling of relaxation processes in polyatomic gases

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

Pfeiffer, M., E-mail: mpfeiffer@irs.uni-stuttgart.de; Nizenkov, P., E-mail: nizenkov@irs.uni-stuttgart.de; Mirza, A., E-mail: mirza@irs.uni-stuttgart.de

2016-02-15

Relaxation processes of polyatomic molecules are modeled and implemented in an in-house Direct Simulation Monte Carlo code in order to enable the simulation of atmospheric entry maneuvers at Mars and Saturn’s Titan. The description of rotational and vibrational relaxation processes is derived from basic quantum-mechanics using a rigid rotator and a simple harmonic oscillator, respectively. Strategies regarding the vibrational relaxation process are investigated, where good agreement for the relaxation time according to the Landau-Teller expression is found for both methods, the established prohibiting double relaxation method and the new proposed multi-mode relaxation. Differences and applications areas of these two methodsmore » are discussed. Consequently, two numerical methods used for sampling of energy values from multi-dimensional distribution functions are compared. The proposed random-walk Metropolis algorithm enables the efficient treatment of multiple vibrational modes within a time step with reasonable computational effort. The implemented model is verified and validated by means of simple reservoir simulations and the comparison to experimental measurements of a hypersonic, carbon-dioxide flow around a flat-faced cylinder.« less

Statistical analysis of road-vehicle-driver interaction as an enabler to designing behavioural models

NASA Astrophysics Data System (ADS)

Chakravarty, T.; Chowdhury, A.; Ghose, A.; Bhaumik, C.; Balamuralidhar, P.

2014-03-01

Telematics form an important technology enabler for intelligent transportation systems. By deploying on-board diagnostic devices, the signatures of vehicle vibration along with its location and time are recorded. Detailed analyses of the collected signatures offer deep insights into the state of the objects under study. Towards that objective, we carried out experiments by deploying telematics device in one of the office bus that ferries employees to office and back. Data is being collected from 3-axis accelerometer, GPS, speed and the time for all the journeys. In this paper, we present initial results of the above exercise by applying statistical methods to derive information through systematic analysis of the data collected over four months. It is demonstrated that the higher order derivative of the measured Z axis acceleration samples display the properties Weibull distribution when the time axis is replaced by the amplitude of such processed acceleration data. Such an observation offers us a method to predict future behaviour where deviations from prediction are classified as context-based aberrations or progressive degradation of the system. In addition we capture the relationship between speed of the vehicle and median of the jerk energy samples using regression analysis. Such results offer an opportunity to develop a robust method to model road-vehicle interaction thereby enabling us to predict such like driving behaviour and condition based maintenance etc.

Wind Turbine Gust Prediction Using Remote Sensing Data

NASA Astrophysics Data System (ADS)

Towers, Paul; Jones, Bryn

2013-11-01

Offshore wind energy is a growing energy source as governments around the world look for environmentally friendly solutions to potential future energy shortages. In order to capture more energy from the wind, larger turbines are being designed, leading to the structures becoming increasingly vulnerable to damage caused by violent gusts of wind. Advance knowledge of such gusts will enable turbine control systems to take preventative action, reducing turbine maintenance costs. We present a system which can accurately forecast the velocity profile of an oncoming wind, given only limited spatial measurements from light detection and ranging (LiDAR) units, which are currently operational in industry. Our method combines nonlinear state estimation techniques with low-order models of atmospheric boundary-layer flows to generate flow-field estimates. We discuss the accuracy of our velocity profile predictions by direct comparison to data derived from large eddy simulations of the atmospheric boundary layer.

Wind power live! An interactive exhibit and related programs about wind generated energy at the Science Museum of Minnesota. Final performance report, February 1, 1995--September 30, 1996

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

Hamilton, P.

The final performance report for the Wind Power Live! museum exhibit summarizes the goals and outcomes for the project. Project goals included: (1) help museum visitors understand why wind is being considered as a significant energy source; (2) enable visualization of the dynamics and power output of turbines; (3) exhibit a working wind turbine; (4) showcase wind as a technological success story; (5) consider the environmental costs and benefits of wind energy; (6) examine the economics of wind power, and (7) explain some of the limits to wind power as a commercial energy source. The methods of meeting the projectmore » goals through the museum exhibit are briefly outlined in the report. Goal number three, to introduce a working wind turbine, was dropped from the final project.« less

Determining the phonon energy of highly oriented pyrolytic graphite by scanning tunneling microscope light emission spectroscopy

NASA Astrophysics Data System (ADS)

Uehara, Yoichi; Michimata, Junichi; Watanabe, Shota; Katano, Satoshi; Inaoka, Takeshi

2018-03-01

We have investigated the scanning tunneling microscope (STM) light emission spectra of isolated single Ag nanoparticles lying on highly oriented pyrolytic graphite (HOPG). The STM light emission spectra exhibited two types of spectral structures (step-like and periodic). Comparisons of the observed structures and theoretical predictions indicate that the phonon energy of the ZO mode of HOPG [M. Mohr et al., Phys. Rev. B 76, 035439 (2007)] can be determined from the energy difference between the cutoff of STM light emission and the step in the former structure, and from the period of the latter structure. Since the role of the Ag nanoparticles does not depend on the substrate materials, this method will enable the phonon energies of various materials to be measured by STM light emission spectroscopy. The spatial resolution is comparable to the lateral size of the individual Ag nanoparticles (that is, a few nm).

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.

Quantifying highly efficient incoherent energy transfer in perylene-based multichromophore arrays.

PubMed

Webb, James E A; Chen, Kai; Prasad, Shyamal K K; Wojciechowski, Jonathan P; Falber, Alexander; Thordarson, Pall; Hodgkiss, Justin M

2016-01-21

Multichromophore perylene arrays were designed and synthesized to have extremely efficient resonance energy transfer. Using broadband ultrafast photoluminescence and transient absorption spectroscopies, transfer timescales of approximately 1 picosecond were resolved, corresponding to efficiencies of up to 99.98%. The broadband measurements also revealed spectra corresponding to incoherent transfer between localized states. Polarization resolved spectroscopy was used to measure the dipolar angles between donor and acceptor chromophores, thereby enabling geometric factors to be fixed when assessing the validity of Förster theory in this regime. Förster theory was found to predict the correct magnitude of transfer rates, with measured ∼2-fold deviations consistent with the breakdown of the point-dipole approximation at close approach. The materials presented, along with the novel methods for quantifying ultrahigh energy transfer efficiencies, will be valuable for applications demanding extremely efficient energy transfer, including fluorescent solar concentrators, optical gain, and photonic logic devices.

A conservation and biophysics guided stochastic approach to refining docked multimeric proteins.

PubMed

Akbal-Delibas, Bahar; Haspel, Nurit

2013-01-01

We introduce a protein docking refinement method that accepts complexes consisting of any number of monomeric units. The method uses a scoring function based on a tight coupling between evolutionary conservation, geometry and physico-chemical interactions. Understanding the role of protein complexes in the basic biology of organisms heavily relies on the detection of protein complexes and their structures. Different computational docking methods are developed for this purpose, however, these methods are often not accurate and their results need to be further refined to improve the geometry and the energy of the resulting complexes. Also, despite the fact that complexes in nature often have more than two monomers, most docking methods focus on dimers since the computational complexity increases exponentially due to the addition of monomeric units. Our results show that the refinement scheme can efficiently handle complexes with more than two monomers by biasing the results towards complexes with native interactions, filtering out false positive results. Our refined complexes have better IRMSDs with respect to the known complexes and lower energies than those initial docked structures. Evolutionary conservation information allows us to bias our results towards possible functional interfaces, and the probabilistic selection scheme helps us to escape local energy minima. We aim to incorporate our refinement method in a larger framework which also enables docking of multimeric complexes given only monomeric structures.

Large temporal scale and capacity subsurface bulk energy storage with CO2

NASA Astrophysics Data System (ADS)

Saar, M. O.; Fleming, M. R.; Adams, B. M.; Ogland-Hand, J.; Nelson, E. S.; Randolph, J.; Sioshansi, R.; Kuehn, T. H.; Buscheck, T. A.; Bielicki, J. M.

2017-12-01

Decarbonizing energy systems by increasing the penetration of variable renewable energy (VRE) technologies requires efficient and short- to long-term energy storage. Very large amounts of energy can be stored in the subsurface as heat and/or pressure energy in order to provide both short- and long-term (seasonal) storage, depending on the implementation. This energy storage approach can be quite efficient, especially where geothermal energy is naturally added to the system. Here, we present subsurface heat and/or pressure energy storage with supercritical carbon dioxide (CO2) and discuss the system's efficiency, deployment options, as well as its advantages and disadvantages, compared to several other energy storage options. CO2-based subsurface bulk energy storage has the potential to be particularly efficient and large-scale, both temporally (i.e., seasonal) and spatially. The latter refers to the amount of energy that can be stored underground, using CO2, at a geologically conducive location, potentially enabling storing excess power from a substantial portion of the power grid. The implication is that it would be possible to employ centralized energy storage for (a substantial part of) the power grid, where the geology enables CO2-based bulk subsurface energy storage, whereas the VRE technologies (solar, wind) are located on that same power grid, where (solar, wind) conditions are ideal. However, this may require reinforcing the power grid's transmission lines in certain parts of the grid to enable high-load power transmission from/to a few locations.

A Way to Select Electrical Sheets of the Segment Stator Core Motors.

NASA Astrophysics Data System (ADS)

Enomoto, Yuji; Kitamura, Masashi; Sakai, Toshihiko; Ohara, Kouichiro

The segment stator core, high density winding coil, high-energy-product permanent magnet are indispensable technologies in the development of a compact and also high efficient motors. The conventional design method for the segment stator core mostly depended on experienced knowledge of selecting a suitable electromagnetic material, far from optimized design. Therefore, we have developed a novel design method in the selection of a suitable electromagnetic material based on the correlation evaluation between the material characteristics and motor performance. It enables the selection of suitable electromagnetic material that will meet the motor specification.

Prediction and characterization of application power use in a high-performance computing environment

DOE PAGES

Bugbee, Bruce; Phillips, Caleb; Egan, Hilary; ...

2017-02-27

Power use in data centers and high-performance computing (HPC) facilities has grown in tandem with increases in the size and number of these facilities. Substantial innovation is needed to enable meaningful reduction in energy footprints in leadership-class HPC systems. In this paper, we focus on characterizing and investigating application-level power usage. We demonstrate potential methods for predicting power usage based on a priori and in situ characteristics. Lastly, we highlight a potential use case of this method through a simulated power-aware scheduler using historical jobs from a real scientific HPC system.

A comparison of viscoelastic damping models

NASA Technical Reports Server (NTRS)

Slater, Joseph C.; Belvin, W. Keith; Inman, Daniel J.

1993-01-01

Modern finite element methods (FEM's) enable the precise modeling of mass and stiffness properties in what were in the past overwhelmingly large and complex structures. These models allow the accurate determination of natural frequencies and mode shapes. However, adequate methods for modeling highly damped and high frequency dependent structures did not exist until recently. The most commonly used method, Modal Strain Energy, does not correctly predict complex mode shapes since it is based on the assumption that the mode shapes of a structure are real. Recently, many techniques have been developed which allow the modeling of frequency dependent damping properties of materials in a finite element compatible form. Two of these methods, the Golla-Hughes-McTavish method and the Lesieutre-Mingori method, model the frequency dependent effects by adding coordinates to the existing system thus maintaining the linearity of the model. The third model, proposed by Bagley and Torvik, is based on the Fractional Calculus method and requires fewer empirical parameters to model the frequency dependence at the expense of linearity of the governing equations. This work examines the Modal Strain Energy, Golla-Hughes-McTavish and Bagley and Torvik models and compares them to determine the plausibility of using them for modeling viscoelastic damping in large structures.

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

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

Battery energy storage market feasibility study

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

Kraft, S.; Akhil, A.

1997-07-01

Under the sponsorship of the Department of Energy`s Office of Utility Technologies, the Energy Storage Systems Analysis and Development Department at Sandia National Laboratories (SNL) contracted Frost and Sullivan to conduct a market feasibility study of energy storage systems. The study was designed specifically to quantify the energy storage market for utility applications. This study was based on the SNL Opportunities Analysis performed earlier. Many of the groups surveyed, which included electricity providers, battery energy storage vendors, regulators, consultants, and technology advocates, viewed energy storage as an important enabling technology to enable increased use of renewable energy and as amore » means to solve power quality and asset utilization issues. There are two versions of the document available, an expanded version (approximately 200 pages, SAND97-1275/2) and a short version (approximately 25 pages, SAND97-1275/1).« less

Modular High-Energy Systems for Solar Power Satellites

NASA Technical Reports Server (NTRS)

Howell, Joe T.; Carrington, Connie K.; Marzwell, Neville I.; Mankins, John C.

2006-01-01

Modular High-Energy Systems are Stepping Stones to provide capabilities for energy-rich infrastructure located in space to support a variety of exploration scenarios as well as provide a supplemental source of energy during peak demands to ground grid systems. Abundant renewable energy at lunar or other locations could support propellant production and storage in refueling scenarios that enable affordable exploration. Renewable energy platforms in geosynchronous Earth orbits can collect and transmit power to satellites, or to Earth-surface locations. Energy-rich space technologies also enable the use of electric-powered propulsion systems that could efficiently deliver cargo and exploration facilities to remote locations. A first step to an energy-rich space infrastructure is a 100-kWe class solar-powered platform in Earth orbit. The platform would utilize advanced technologies in solar power collection and generation, power management and distribution, thermal management, electric propulsion, wireless avionics, autonomous in space rendezvous and docking, servicing, and robotic assembly. It would also provide an energy-rich free-flying platform to demonstrate in space a portfolio of technology flight experiments. This paper summary a preliminary design concept for a 100-kWe solar-powered satellite system to demonstrate in-flight a variety of advanced technologies, each as a separate payload. These technologies include, but are not limited to state-of-the-art solar concentrators, highly efficient multi-junction solar cells, integrated thermal management on the arrays, and innovative deployable structure design and packaging to enable the 100-kW satellite feasible to launch on one existing launch vehicle. Higher voltage arrays and power distribution systems (PDS) reduce or eliminate the need for massive power converters, and could enable direct-drive of high-voltage solar electric thrusters.

Omics in the Arctic: Genome-enabled Contributions to Carbon Cycle Research in High-Latitude Ecosystems (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)

ScienceCinema

Wullschleger, Stan

2018-02-13

Stan Wullschleger of Oak Ridge National Laboratory on "Omics in the Arctic: Genome-enabled Contributions to Carbon Cycle Research in High-Latitude Ecosystems" on March 22, 2012 at the 7th Annual Genomics of Energy & Environment Meeting in Walnut Creek, California.

The Utility-Scale Future - Continuum Magazine | NREL

Science.gov Websites

Spring 2011 / Issue 1 Continuum. Clean Energy Innovation at NREL The Utility-Scale Future Continuum facility will lead the way. Wind Innovation Enables Utility-Scale 02 Wind Innovation Enables Utility-Scale Archives 9 Beyond R&D: Market Impact 8 NREL Analysis 7 Partnering: An Engine for Innovation 6 Energy

A Biomimetic-Computational Approach to Optimizing the Quantum Efficiency of Photovoltaics

NASA Astrophysics Data System (ADS)

Perez, Lisa M.; Holzenburg, Andreas

The most advanced low-cost organic photovoltaic cells have a quantum efficiency of 10%. This is in stark contrast to plant/bacterial light-harvesting systems which offer quantum efficiencies close to unity. Of particular interest is the highly effective quantum coherence-enabled energy transfer (Fig. 1). Noting that quantum coherence is promoted by charged residues and local dielectrics, classical atomistic simulations and time-dependent density functional theory (DFT) are used to identify charge/dielectric patterns and electronic coupling at exactly defined energy transfer interfaces. The calculations make use of structural information obtained on photosynthetic protein-pigment complexes while still in the native membrane making it possible to establish a link between supramolecular organization and quantum coherence in terms of what length scales enable fast energy transport and prevent quenching. Calculating energy transfer efficiencies between components based on different proximities will permit the search for patterns that enable defining material properties suitable for advanced photovoltaics.

Measured energy savings and performance of power-managed personal computers and monitors

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

Nordman, B.; Piette, M.A.; Kinney, K.

1996-08-01

Personal computers and monitors are estimated to use 14 billion kWh/year of electricity, with power management potentially saving $600 million/year by the year 2000. The effort to capture these savings is lead by the US Environmental Protection Agency`s Energy Star program, which specifies a 30W maximum demand for the computer and for the monitor when in a {open_quote}sleep{close_quote} or idle mode. In this paper the authors discuss measured energy use and estimated savings for power-managed (Energy Star compliant) PCs and monitors. They collected electricity use measurements of six power-managed PCs and monitors in their office and five from two othermore » research projects. The devices are diverse in machine type, use patterns, and context. The analysis method estimates the time spent in each system operating mode (off, low-, and full-power) and combines these with real power measurements to derive hours of use per mode, energy use, and energy savings. Three schedules are explored in the {open_quotes}As-operated,{close_quotes} {open_quotes}Standardized,{close_quotes} and `Maximum` savings estimates. Energy savings are established by comparing the measurements to a baseline with power management disabled. As-operated energy savings for the eleven PCs and monitors ranged from zero to 75 kWh/year. Under the standard operating schedule (on 20% of nights and weekends), the savings are about 200 kWh/year. An audit of power management features and configurations for several dozen Energy Star machines found only 11% of CPU`s fully enabled and about two thirds of monitors were successfully power managed. The highest priority for greater power management savings is to enable monitors, as opposed to CPU`s, since they are generally easier to configure, less likely to interfere with system operation, and have greater savings. The difficulties in properly configuring PCs and monitors is the largest current barrier to achieving the savings potential from power management.« less

Assessment of the Potential to Achieve very Low Energy Use in Public Buildings in China with Advanced Window and Shading Systems

DOE PAGES

Lee, Eleanor; Pang, Xiufeng; McNeil, Andrew; ...

2015-05-29

Here, as rapid growth in the construction industry continues to occur in China, the increased demand for a higher standard living is driving significant growth in energy use and demand across the country. Building codes and standards have been implemented to head off this trend, tightening prescriptive requirements for fenestration component measures using methods similar to the US model energy code American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE) 90.1. The objective of this study is to (a) provide an overview of applicable code requirements and current efforts within China to enable characterization and comparison of window and shadingmore » products, and (b) quantify the load reduction and energy savings potential of several key advanced window and shading systems, given the divergent views on how space conditioning requirements will be met in the future. System-level heating and cooling loads and energy use performance were evaluated for a code-compliant large office building using the EnergyPlus building energy simulation program. Commercially-available, highly-insulating, low-emittance windows were found to produce 24-66% lower perimeter zone HVAC electricity use compared to the mandated energy-efficiency standard in force (GB 50189-2005) in cold climates like Beijing. Low-e windows with operable exterior shading produced up to 30-80% reductions in perimeter zone HVAC electricity use in Beijing and 18-38% reductions in Shanghai compared to the standard. The economic context of China is unique since the cost of labor and materials for the building industry is so low. Broad deployment of these commercially available technologies with the proper supporting infrastructure for design, specification, and verification in the field would enable significant reductions in energy use and greenhouse gas emissions in the near term.« less

Assessment of the Potential to Achieve very Low Energy Use in Public Buildings in China with Advanced Window and Shading Systems

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

Lee, Eleanor; Pang, Xiufeng; McNeil, Andrew

Here, as rapid growth in the construction industry continues to occur in China, the increased demand for a higher standard living is driving significant growth in energy use and demand across the country. Building codes and standards have been implemented to head off this trend, tightening prescriptive requirements for fenestration component measures using methods similar to the US model energy code American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE) 90.1. The objective of this study is to (a) provide an overview of applicable code requirements and current efforts within China to enable characterization and comparison of window and shadingmore » products, and (b) quantify the load reduction and energy savings potential of several key advanced window and shading systems, given the divergent views on how space conditioning requirements will be met in the future. System-level heating and cooling loads and energy use performance were evaluated for a code-compliant large office building using the EnergyPlus building energy simulation program. Commercially-available, highly-insulating, low-emittance windows were found to produce 24-66% lower perimeter zone HVAC electricity use compared to the mandated energy-efficiency standard in force (GB 50189-2005) in cold climates like Beijing. Low-e windows with operable exterior shading produced up to 30-80% reductions in perimeter zone HVAC electricity use in Beijing and 18-38% reductions in Shanghai compared to the standard. The economic context of China is unique since the cost of labor and materials for the building industry is so low. Broad deployment of these commercially available technologies with the proper supporting infrastructure for design, specification, and verification in the field would enable significant reductions in energy use and greenhouse gas emissions in the near term.« less

Evaluation of Cities in the Context of Energy Efficient Urban Planning Approach

NASA Astrophysics Data System (ADS)

Handan Yücel Yıldırım, H.; Burcu Gültekin, Arzuhan; Tanrıvermiş, Harun

2017-10-01

Due to the increase in energy need with urbanization as a result of industrialization and rapid population growth, preservation of natural resources has become impossible. As the energy generated particularly from non-renewable natural resources that are in danger of depletion such as coal, natural gas, petroleum is limited, and as environmental issues caused by energy resources increase, means of safe and continuous access to energy are searched in the world. Owing to the limited energy resources and energy dependence on foreign sources in the world, particularly in European Union countries, efforts of increasing the share of renewable energy sources in energy consumption increased in all industries, including urban planning as well. Concordantly, it is necessary to develop policies and approaches that enable utilization of domestic resources complying with the country’s conditions, and monitor developments in energy. Such policies and approaches, which must be implemented in urban planning as well, have great importance in terms of not deteriorating habitable environments of future generations while utilizing present-day energy resources, prevalence of utilization of renewable energy sources, and utilization of energy effectively. For that purpose, this paper puts forward a conceptual framework covering the principles, strategies, and methods on energy efficient urban planning approach, and discusses the energy efficient urban area examples within the scope of the suggested framework.

High-throughput Screening of Recalcitrance Variations in Lignocellulosic Biomass: Total Lignin, Lignin Monomers, and Enzymatic Sugar Release

PubMed Central

Decker, Stephen R.; Sykes, Robert W.; Turner, Geoffrey B.; Lupoi, Jason S.; Doepkke, Crissa; Tucker, Melvin P.; Schuster, Logan A.; Mazza, Kimberly; Himmel, Michael E.; Davis, Mark F.; Gjersing, Erica

2015-01-01

The conversion of lignocellulosic biomass to fuels, chemicals, and other commodities has been explored as one possible pathway toward reductions in the use of non-renewable energy sources. In order to identify which plants, out of a diverse pool, have the desired chemical traits for downstream applications, attributes, such as cellulose and lignin content, or monomeric sugar release following an enzymatic saccharification, must be compared. The experimental and data analysis protocols of the standard methods of analysis can be time-consuming, thereby limiting the number of samples that can be measured. High-throughput (HTP) methods alleviate the shortcomings of the standard methods, and permit the rapid screening of available samples to isolate those possessing the desired traits. This study illustrates the HTP sugar release and pyrolysis-molecular beam mass spectrometry pipelines employed at the National Renewable Energy Lab. These pipelines have enabled the efficient assessment of thousands of plants while decreasing experimental time and costs through reductions in labor and consumables. PMID:26437006

Simulation of Watts Bar Unit 1 Initial Startup Tests with Continuous Energy Monte Carlo Methods

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

Godfrey, Andrew T; Gehin, Jess C; Bekar, Kursat B

2014-01-01

The Consortium for Advanced Simulation of Light Water Reactors* is developing a collection of methods and software products known as VERA, the Virtual Environment for Reactor Applications. One component of the testing and validation plan for VERA is comparison of neutronics results to a set of continuous energy Monte Carlo solutions for a range of pressurized water reactor geometries using the SCALE component KENO-VI developed by Oak Ridge National Laboratory. Recent improvements in data, methods, and parallelism have enabled KENO, previously utilized predominately as a criticality safety code, to demonstrate excellent capability and performance for reactor physics applications. The highlymore » detailed and rigorous KENO solutions provide a reliable nu-meric reference for VERAneutronics and also demonstrate the most accurate predictions achievable by modeling and simulations tools for comparison to operating plant data. This paper demonstrates the performance of KENO-VI for the Watts Bar Unit 1 Cycle 1 zero power physics tests, including reactor criticality, control rod worths, and isothermal temperature coefficients.« less

High-Throughput Screening of Recalcitrance Variations in Lignocellulosic Biomass: Total Lignin, Lignin Monomers, and Enzymatic Sugar Release

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

Decker, Stephen R.; Sykes, Robert W.; Turner, Geoffrey B.

The conversion of lignocellulosic biomass to fuels, chemicals, and other commodities has been explored as one possible pathway toward reductions in the use of non-renewable energy sources. In order to identify which plants, out of a diverse pool, have the desired chemical traits for downstream applications, attributes, such as cellulose and lignin content, or monomeric sugar release following an enzymatic saccharification, must be compared. The experimental and data analysis protocols of the standard methods of analysis can be time-consuming, thereby limiting the number of samples that can be measured. High-throughput (HTP) methods alleviate the shortcomings of the standard methods, andmore » permit the rapid screening of available samples to isolate those possessing the desired traits. This study illustrates the HTP sugar release and pyrolysis-molecular beam mass spectrometry pipelines employed at the National Renewable Energy Lab. These pipelines have enabled the efficient assessment of thousands of plants while decreasing experimental time and costs through reductions in labor and consumables.« less

Crystallization and doping of amorphous silicon on low temperature plastic

DOEpatents

Kaschmitter, James L.; Truher, Joel B.; Weiner, Kurt H.; Sigmon, Thomas W.

1994-01-01

A method or process of crystallizing and doping amorphous silicon (a-Si) on a low-temperature plastic substrate using a short pulsed high energy source in a selected environment, without heat propagation and build-up in the substrate. The pulsed energy processing of the a-Si in a selected environment, such as BF3 and PF5, will form a doped micro-crystalline or poly-crystalline silicon (pc-Si) region or junction point with improved mobilities, lifetimes and drift and diffusion lengths and with reduced resistivity. The advantage of this method or process is that it provides for high energy materials processing on low cost, low temperature, transparent plastic substrates. Using pulsed laser processing a high (>900.degree. C.), localized processing temperature can be achieved in thin films, with little accompanying temperature rise in the substrate, since substrate temperatures do not exceed 180.degree. C. for more than a few microseconds. This method enables use of plastics incapable of withstanding sustained processing temperatures (higher than 180.degree. C.) but which are much lower cost, have high tolerance to ultraviolet light, have high strength and good transparency, compared to higher temperature plastics such as polyimide.

Crystallization and doping of amorphous silicon on low temperature plastic

DOEpatents

Kaschmitter, J.L.; Truher, J.B.; Weiner, K.H.; Sigmon, T.W.

1994-09-13

A method or process of crystallizing and doping amorphous silicon (a-Si) on a low-temperature plastic substrate using a short pulsed high energy source in a selected environment, without heat propagation and build-up in the substrate is disclosed. The pulsed energy processing of the a-Si in a selected environment, such as BF3 and PF5, will form a doped micro-crystalline or poly-crystalline silicon (pc-Si) region or junction point with improved mobilities, lifetimes and drift and diffusion lengths and with reduced resistivity. The advantage of this method or process is that it provides for high energy materials processing on low cost, low temperature, transparent plastic substrates. Using pulsed laser processing a high (>900 C), localized processing temperature can be achieved in thin films, with little accompanying temperature rise in the substrate, since substrate temperatures do not exceed 180 C for more than a few microseconds. This method enables use of plastics incapable of withstanding sustained processing temperatures (higher than 180 C) but which are much lower cost, have high tolerance to ultraviolet light, have high strength and good transparency, compared to higher temperature plastics such as polyimide. 5 figs.

In silico concurrent multisite pH titration in proteins.

PubMed

Hu, Hao; Shen, Lin

2014-07-30

The concurrent proton binding at multiple sites in macromolecules such as proteins and nucleic acids is an important yet challenging problem in biochemistry. We develop an efficient generalized Hamiltonian approach to attack this issue. Based on the previously developed generalized-ensemble methods, an effective potential energy is constructed which combines the contributions of all (relevant) protonation states of the molecule. The effective potential preserves important phase regions of all states and, thus, allows efficient sampling of these regions in one simulation. The need for intermediate states in alchemical free energy simulations is greatly reduced. Free energy differences between different protonation states can be determined accurately and enable one to construct the grand canonical partition function. Therefore, the complicated concurrent multisite proton titration process of protein molecules can be satisfactorily simulated. Application of this method to the simulation of the pKa of Glu49, Asp50, and C-terminus of bovine pancreatic trypsin inhibitor shows reasonably good agreement with published experimental work. This method provides an unprecedented vivid picture of how different protonation states change their relative population upon pH titration. We believe that the method will be very useful in deciphering the molecular mechanism of pH-dependent biomolecular processes in terms of a detailed atomistic description. Copyright © 2014 Wiley Periodicals, Inc.

Energy Materials Center at Cornell: Final Report

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

Abruña, Héctor; Mutolo, Paul F

2015-01-02

The mission of the Energy Materials Center at Cornell (emc 2) was to achieve a detailed understanding, via a combination of synthesis of new materials, experimental and computational approaches, of how the nature, structure, and dynamics of nanostructured interfaces affect energy conversion and storage with emphasis on fuel cells, batteries and supercapacitors. Our research on these systems was organized around a full system strategy for; the development and improved performance of materials for both electrodes at which storage or conversion occurs; understanding their internal interfaces, such as SEI layers in batteries and electrocatalyst supports in fuel cells, and methods formore » structuring them to enable high mass transport as well as high ionic and electronic conductivity; development of ion-conducting electrolytes for batteries and fuel cells (separately) and other separator components, as needed; and development of methods for the characterization of these systems under operating conditions (operando methods) Generally, our work took industry and DOE report findings of current materials as a point of departure to focus on novel material sets for improved performance. In addition, some of our work focused on studying existing materials, for example observing battery solvent degradation, fuel cell catalyst coarsening or monitoring lithium dendrite growth, employing in operando methods developed within the center.« less

On-demand Droplet Manipulation via Triboelectrification

NASA Astrophysics Data System (ADS)

Wang, Wei; Vahabi, Hamed; Cackovic, Matthew; Jiang, Rui; Kota, Arun

2017-11-01

Controlled manipulation of liquid droplets has attracted tremendous interest across different scientific fields over the past two decades. To date, a variety of external stimuli-mediated methods such as magnetic field, electric field, and light have been developed for manipulating droplets on surfaces. However, these methods usually have drawbacks such as complex fabrication of manipulation platform, low droplet motility, expensive actuation system and lack of precise control. In this work, we demonstrate the controlled manipulation of liquid droplet with both high (e.g., water) and low (e.g., n-hexadecane) dielectric strengths on a smooth, slippery surface via triboelectric effect. Our highly simple, facile and portable methodology enables on-demand, precise manipulation of droplets using solely the electrostatic attraction or repulsion force, which is exerted on the droplet by a simple charged actuator (e.g., Teflon film). We envision that our triboelectric effect enabled droplet manipulation methodology will open a new avenue for droplet based lab-on-a-chip systems, energy harvesting devices and biomedical applications.

Optimization of infrared two-color multicycle field synthesis for intense-isolated-attosecond-pulse generation

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

Lan Pengfei; Takahashi, Eiji J.; Midorikawa, Katsumi

2010-11-15

We present the optimization of the two-color synthesis method for generating an intense isolated attosecond pulse (IAP) in the multicycle regime. By mixing an infrared assistant pulse with a Ti:sapphire main pulse, we show that an IAP can be produced using a multicycle two-color pulse with a duration longer than 30 fs. We also discuss the influence of the carrier-envelope phase (CEP) and the relative intensity on the generation of IAPs. By optimizing the wavelength of the assistant field, IAP generation becomes insensitive to the CEP slip. Therefore, the optimized two-color method enables us to relax the requirements of pulsemore » duration and easily produce the IAP with a conventional multicycle laser pulse. In addition, it enables us to markedly suppress the ionization of the harmonic medium. This is a major advantage for efficiently generating intense IAPs from a neutral medium by applying the appropriate phase-matching and energy-scaling techniques.« less

The combination of short rest and energy drink consumption as fatigue countermeasures during a prolonged drive of professional truck drivers.

PubMed

Ronen, Adi; Oron-Gilad, Tal; Gershon, Pnina

2014-06-01

One of the major concerns for professional drivers is fatigue. Many studies evaluated specific fatigue countermeasures, in many cases comparing the efficiency of each method separately. The present study evaluated the effectiveness of rest areas combined with consumption of energy drinks on professional truck drivers during a prolonged simulated drive. Fifteen professional truck drivers participated in three experimental sessions: control-drivers were asked to drink 500 ml of a placebo drink prior to the beginning of the drive. Energy drink-drivers were asked to drink 500 ml of an energy drink containing 160 mg of caffeine prior to the beginning of the drive, and an Energy drink+Rest session--where the drivers were asked to drink 500 ml of an energy drink prior to driving, and rest for 10 min at a designated rest area zone 100 min into the drive. For all sessions, driving duration was approximately 150 min and consisted of driving on a monotonous, two-way rural road. In addition to driving performance measures, subjective measures, and heart rate variability were obtained. Results indicated that consumption of an energy drink (in both sessions) facilitated lower lane position deviations and reduced steering wheel deviations during the first 80-100 min of the drive relative to the control sessions. Resting after 100 min of driving, in addition to the energy drink that was consumed before the drive, enabled the drivers to maintain these abilities throughout the remainder of the driving session. Practical applications: Practical applications arising from the results of this research may give indication on the possible added value of combining fatigue counter measures methods during a prolonged drive and the importance of the timing of the use for each method. Copyright © 2014 Elsevier Ltd. All rights reserved.

Analytical dependence of effective atomic number on the elemental composition of matter and radiation energy in the range 10-1000 keV

NASA Astrophysics Data System (ADS)

Eritenko, A. N.; Tsvetiansky, A. L.; Polev, A. A.

2018-01-01

In the present paper, a universal analytical dependence of effective atomic number on the composition of matter and radiation energy is proposed. This enables one to consider the case of a strong difference in the elemental composition with respect to their atomic numbers over a wide energy range. The contribution of photoelectric absorption and incoherent and coherent scattering during the interaction between radiation and matter is considered. For energy values over 40 keV, the contribution of coherent scattering does not exceed approximately 10% that can be neglected at a further consideration. The effective atomic numbers calculated on the basis of the proposed relationships are compared to the results of calculations based on other methods considered by different authors on the basis of experimental and tabulated data on mass and atomic attenuation coefficients. The examination is carried out for both single-element (e.g., 6C, 14Si, 28Cu, 56Ba, and 82Pb) and multi-element materials. Calculations are performed for W1-xCux alloys (x = 0.35; x = 0.4), PbO, ther moluminescent dosimetry compounds (56Ba, 48Cd, 41Sr, 20Ca, 12Mg, and 11Na), and SO4 in a wide energy range. A case with radiation energy between the K- and L1-absorption edges is considered for 82Pb, 74W, 56Ba, 48Cd, and 38Sr. This enables to substantially simplify the calculation of the atomic number and will be useful in technical and scientific fields related to the interaction between X-ray/gamma radiation and matter.

A novel method for calculating relative free energy of similar molecules in two environments

NASA Astrophysics Data System (ADS)

Farhi, Asaf; Singh, Bipin

2017-03-01

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy, simple implementation, robustness and efficiency, which prevent the calculations from being automated and limit their use. Here we present an exact and complete decoupling analysis in which the partition functions of the compared systems decompose into the partition functions of the common and different subsystems. This decoupling analysis is applicable to submolecules with coupled degrees of freedom such as the methyl group and to any potential function (including the typical dihedral potentials), enabling to remove less terms in the transformation which results in a more efficient calculation. Then we show mathematically, in the context of partition function decoupling, that the two compared systems can be simulated separately, eliminating the need to design a composite system. We demonstrate the decoupling analysis and the separate transformations in a relative free energy calculation using MD simulations for a general force field and compare to another calculation and to experimental results. We present a unified soft-core technique that ensures the monotonicity of the numerically integrated function (analytical proof) which is important for the selection of intermediates. We show mathematically that in this soft-core technique the numerically integrated function can be non-steep only when we transform the systems separately, which can simplify the numerical integration. Finally, we show that when the systems have rugged energy landscape they can be equilibrated without introducing another sampling dimension which can also enable to use the simulation results for other free energy calculations.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins.

PubMed

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-05

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

CMOS: Efficient Clustered Data Monitoring in Sensor Networks

PubMed Central

2013-01-01

Tiny and smart sensors enable applications that access a network of hundreds or thousands of sensors. Thus, recently, many researchers have paid attention to wireless sensor networks (WSNs). The limitation of energy is critical since most sensors are battery-powered and it is very difficult to replace batteries in cases that sensor networks are utilized outdoors. Data transmission between sensor nodes needs more energy than computation in a sensor node. In order to reduce the energy consumption of sensors, we present an approximate data gathering technique, called CMOS, based on the Kalman filter. The goal of CMOS is to efficiently obtain the sensor readings within a certain error bound. In our approach, spatially close sensors are grouped as a cluster. Since a cluster header generates approximate readings of member nodes, a user query can be answered efficiently using the cluster headers. In addition, we suggest an energy efficient clustering method to distribute the energy consumption of cluster headers. Our simulation results with synthetic data demonstrate the efficiency and accuracy of our proposed technique. PMID:24459444

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

PubMed

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

CMOS: efficient clustered data monitoring in sensor networks.

PubMed

Min, Jun-Ki

2013-01-01

Tiny and smart sensors enable applications that access a network of hundreds or thousands of sensors. Thus, recently, many researchers have paid attention to wireless sensor networks (WSNs). The limitation of energy is critical since most sensors are battery-powered and it is very difficult to replace batteries in cases that sensor networks are utilized outdoors. Data transmission between sensor nodes needs more energy than computation in a sensor node. In order to reduce the energy consumption of sensors, we present an approximate data gathering technique, called CMOS, based on the Kalman filter. The goal of CMOS is to efficiently obtain the sensor readings within a certain error bound. In our approach, spatially close sensors are grouped as a cluster. Since a cluster header generates approximate readings of member nodes, a user query can be answered efficiently using the cluster headers. In addition, we suggest an energy efficient clustering method to distribute the energy consumption of cluster headers. Our simulation results with synthetic data demonstrate the efficiency and accuracy of our proposed technique.

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.

QM/MM Geometry Optimization on Extensive Free-Energy Surfaces for Examination of Enzymatic Reactions and Design of Novel Functional Properties of Proteins

NASA Astrophysics Data System (ADS)

Hayashi, Shigehiko; Uchida, Yoshihiro; Hasegawa, Taisuke; Higashi, Masahiro; Kosugi, Takahiro; Kamiya, Motoshi

2017-05-01

Many remarkable molecular functions of proteins use their characteristic global and slow conformational dynamics through coupling of local chemical states in reaction centers with global conformational changes of proteins. To theoretically examine the functional processes of proteins in atomic detail, a methodology of quantum mechanical/molecular mechanical (QM/MM) free-energy geometry optimization is introduced. In the methodology, a geometry optimization of a local reaction center is performed with a quantum mechanical calculation on a free-energy surface constructed with conformational samples of the surrounding protein environment obtained by a molecular dynamics simulation with a molecular mechanics force field. Geometry optimizations on extensive free-energy surfaces by a QM/MM reweighting free-energy self-consistent field method designed to be variationally consistent and computationally efficient have enabled examinations of the multiscale molecular coupling of local chemical states with global protein conformational changes in functional processes and analysis and design of protein mutants with novel functional properties.

A method to test the performance of an energy-dispersive X-ray spectrometer (EDS).

PubMed

Hodoroaba, Vasile-Dan; Procop, Mathias

2014-10-01

A test material for routine performance evaluation of energy-dispersive X-ray spectrometers (EDS) is presented. It consists of a synthetic, thick coating of C, Al, Mn, Cu, and Zr, in an elemental composition that provides interference-free characteristic X-ray lines of similar intensities at 10 kV scanning electron microscope voltage. The EDS energy resolution at the C-K, Mn-Lα, Cu-Lα, Al-K, Zr-Lα, and Mn-Kα lines, the calibration state of the energy scale, and the Mn-Lα/Mn-Kα intensity ratio as a measure for the low-energy detection efficiency are calculated by a dedicated software package from the 10 kV spectrum. Measurements at various input count rates and processor shaping times enable an estimation of the operation conditions for which the X-ray spectrum is not yet corrupted by pile-up events. Representative examples of EDS systems characterized with the test material and the related software are presented and discussed.

Towards a Semantically-Enabled Control Strategy for Building Simulations: Integration of Semantic Technologies and Model Predictive Control

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

Delgoshaei, Parastoo; Austin, Mark A.; Pertzborn, Amanda J.

State-of-the-art building simulation control methods incorporate physical constraints into their mathematical models, but omit implicit constraints associated with policies of operation and dependency relationships among rules representing those constraints. To overcome these shortcomings, there is a recent trend in enabling the control strategies with inference-based rule checking capabilities. One solution is to exploit semantic web technologies in building simulation control. Such approaches provide the tools for semantic modeling of domains, and the ability to deduce new information based on the models through use of Description Logic (DL). In a step toward enabling this capability, this paper presents a cross-disciplinary data-drivenmore » control strategy for building energy management simulation that integrates semantic modeling and formal rule checking mechanisms into a Model Predictive Control (MPC) formulation. The results show that MPC provides superior levels of performance when initial conditions and inputs are derived from inference-based rules.« less

Single-step ambient-air synthesis of graphene from renewable precursors as electrochemical genosensor.

PubMed

Seo, Dong Han; Pineda, Shafique; Fang, Jinghua; Gozukara, Yesim; Yick, Samuel; Bendavid, Avi; Lam, Simon Kwai Hung; Murdock, Adrian T; Murphy, Anthony B; Han, Zhao Jun; Ostrikov, Kostya Ken

2017-01-30

Thermal chemical vapour deposition techniques for graphene fabrication, while promising, are thus far limited by resource-consuming and energy-intensive principles. In particular, purified gases and extensive vacuum processing are necessary for creating a highly controlled environment, isolated from ambient air, to enable the growth of graphene films. Here we exploit the ambient-air environment to enable the growth of graphene films, without the need for compressed gases. A renewable natural precursor, soybean oil, is transformed into continuous graphene films, composed of single-to-few layers, in a single step. The enabling parameters for controlled synthesis and tailored properties of the graphene film are discussed, and a mechanism for the ambient-air growth is proposed. Furthermore, the functionality of the graphene is demonstrated through direct utilization as an electrode to realize an effective electrochemical genosensor. Our method is applicable to other types of renewable precursors and may open a new avenue for low-cost synthesis of graphene films.

Single-step ambient-air synthesis of graphene from renewable precursors as electrochemical genosensor

NASA Astrophysics Data System (ADS)

Seo, Dong Han; Pineda, Shafique; Fang, Jinghua; Gozukara, Yesim; Yick, Samuel; Bendavid, Avi; Lam, Simon Kwai Hung; Murdock, Adrian T.; Murphy, Anthony B.; Han, Zhao Jun; Ostrikov, Kostya (Ken)

2017-01-01

Thermal chemical vapour deposition techniques for graphene fabrication, while promising, are thus far limited by resource-consuming and energy-intensive principles. In particular, purified gases and extensive vacuum processing are necessary for creating a highly controlled environment, isolated from ambient air, to enable the growth of graphene films. Here we exploit the ambient-air environment to enable the growth of graphene films, without the need for compressed gases. A renewable natural precursor, soybean oil, is transformed into continuous graphene films, composed of single-to-few layers, in a single step. The enabling parameters for controlled synthesis and tailored properties of the graphene film are discussed, and a mechanism for the ambient-air growth is proposed. Furthermore, the functionality of the graphene is demonstrated through direct utilization as an electrode to realize an effective electrochemical genosensor. Our method is applicable to other types of renewable precursors and may open a new avenue for low-cost synthesis of graphene films.

Driver behavior profiling: An investigation with different smartphone sensors and machine learning

PubMed Central

Ferreira, Jair; Carvalho, Eduardo; Ferreira, Bruno V.; de Souza, Cleidson; Suhara, Yoshihiko; Pentland, Alex

2017-01-01

Driver behavior impacts traffic safety, fuel/energy consumption and gas emissions. Driver behavior profiling tries to understand and positively impact driver behavior. Usually driver behavior profiling tasks involve automated collection of driving data and application of computer models to generate a classification that characterizes the driver aggressiveness profile. Different sensors and classification methods have been employed in this task, however, low-cost solutions and high performance are still research targets. This paper presents an investigation with different Android smartphone sensors, and classification algorithms in order to assess which sensor/method assembly enables classification with higher performance. The results show that specific combinations of sensors and intelligent methods allow classification performance improvement. PMID:28394925

Power and Energy Management Strategy for Solid State Transformer Interfaced DC Microgrid

NASA Astrophysics Data System (ADS)

Yu, Xunwei

As a result of more and more applications of renewable energy into our ordinary life, how to construct a microgrid (MG) based on the distributed renewable energy resources and energy storages, and then to supply a reliable and flexible power to the conventional power system are the hottest topics nowadays. Comparing to the AC microgrid (AC MG), DC microgrid (DC MG) gets more attentions, because it has its own advantages, such as high efficiency, easy to integrate the DC energy sources and energy storages, and so on. Furthermore, the interaction between DC MG system and the distribution system is also an important and practical issue. In Future Renewable Electric Energy Delivery and Management Systems Center (FREEDM), the Solid State Transformer (SST) is built, which can transform the distribution system to the low AC and DC system directly (usually home application level). Thus, the SST gives a new promising solution for low voltage level MG to interface the distribution level system instead of the traditional transformer. So a SST interfaced DC MG is proposed. However, it also brings new challenges in the design and control fields for this system because the system gets more complicated, which includes distributed energy sources and storages, load, and SST. The purpose of this dissertation is to design a reliable and flexible SST interfaced DC MG based on the renewable energy sources and energy storages, which can operate in islanding mode and SST-enabled mode. Dual Half Bridge (DHB) is selected as the topology for DC/DC converter in DC MG. The DHB operation procedure and average model are analyzed, which is the basis for the system modeling, control and operation. Furthermore, two novel power and energy management strategies are proposed. The first one is a distributed energy management strategy for the DC MG operating in the SST-enabled mode. In this method, the system is not only in distributed control to increase the system reliability, but the power sharing between DC MG and SST, State of Charge (SOC) for battery, are both considered in the system energy management strategy. Then the DC MG output power is controllable and the battery is autonomous charged and discharged based on its SOC and system information without communication. The system operation modes are defined, analyzed and the simulation results verify the strategy. The second power and energy management strategy is the hierarchical control. In this control strategy, three-layer control structure is presented and defined. The first layer is the primary control for the DC MG in islanding mode, which is to guarantee the DC MG system power balance without communication to increase the system reliability. The second control layer is to implement the seamless switch for DC MG system from islanding mode to SST-enabled mode. The third control layer is the tertiary control for the system energy management and the communication is also involved. The tertiary layer not only controls the whole DC MG output power, but also manages battery module charge and discharge statuses based on its SOC. The simulation and experimental results verify the methods. Some practical issues for the SST interfaced DC MG are also investigated. Power unbalance issue of SST is analyzed and a distributed control strategy is presented to solve this problem. Simulation and experimental results verify it. Furthermore, the control strategy for SST interfaced DC MG blackout is presented and the simulation results are shown to valid it. Also a plug and play SST interfaced DC MG is constructed and demonstrated. Several battery and PV modules construct a typical DC MG and a DC source is adopted to simulate the SST. The system is in distributed control and can operate in islanding mode and SST-enabled mode. The experimental results verify that individual module can plug into and unplug from the DC MG randomly without affecting the system stability. Furthermore, the communication ports are embedded into the system and a universal communication protocol is proposed to implement the plug and play function. Specified ID is defined for individual PV and battery for system recognition. A database is built to store the whole system date for visual display, monitor and history query.

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

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

Furche, Filipp; Parker, Shane M.; Muuronen, Mikko J.

2017-04-04

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations ofmore » vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.« less

Thermodynamic Hydricity of Transition Metal Hydrides

DOE PAGES

Wiedner, Eric S.; Chambers, Matthew B.; Pitman, Catherine L.; ...

2016-08-02

Transition metal hydrides play a critical role in stoichiometric and catalytic transformations. Knowledge of free energies for cleaving metal hydride bonds enables the prediction of chemical reactivity, such as for the bond-forming and bondbreaking events that occur in a catalytic reaction. Thermodynamic hydricity is the free energy required to cleave an M-H bond to generate a hydride ion (H -). Three primary methods have been developed for hydricity determination: the hydride transfer method establishes hydride transfer equilibrium with a hydride donor/acceptor pair of known hydricity, the H 2 heterolysis method involves measuring the equilibrium of heterolytic cleavage of H 2more » in the presence of a base, and the potential-pK a method considers stepwise transfer of a proton and two electrons to give a net hydride transfer. Using these methods, over 100 thermodynamic hydricity values for transition metal hydrides have been determined in acetonitrile or water. In acetonitrile, the hydricity of metal hydrides spans a range of more than 50 kcal/mol. Finally, methods for using hydricity values to predict chemical reactivity are also discussed, including organic transformations, the reduction of CO 2, and the production and oxidation of hydrogen.« less

Phase-Space Approach to the Tunnel Effect: A New Semiclassical Traversal Time

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

Xavier, A.L. Jr.; de Aguiar, M.A.

1997-11-01

We determine the semiclassical coherent-state propagator for a particle going through one-dimensional evolution in a simple barrier potential. The described semiclassical method makes use of complex trajectories which, by its turn, enables the definition of (real) traversal times in the complexified phase space. We then discuss the behavior of this time for a wave packet whose average energy is below the barrier height. {copyright} {ital 1997} {ital The American Physical Society}

Standoff detection of hidden objects using backscattered ultra-intense laser-produced x-rays

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

Kuwabara, H.; Mori, Y.; Kitagawa, Y.

2013-08-28

Ultra-intense laser-produced sub-ps X-ray pulses can detect backscattered signals from objects hidden in aluminium containers. Coincident measurements using primary X-rays enable differentiation among acrylic, copper, and lead blocks inside the container. Backscattering reveals the shapes of the objects, while their material composition can be identified from the modification methods of the energy spectra of backscattered X-ray beams. This achievement is an important step toward more effective homeland security.

A Low-Temperature, Solution-Processable, Cu-Doped Nickel Oxide Hole-Transporting Layer via the Combustion Method for High-Performance Thin-Film Perovskite Solar Cells

DOE PAGES

Jung, Jae Woong; Chueh, Chu-Chen; Jen, Alex K. -Y.

2015-10-20

The promising photophysical properties of the emerging organometallic halide perovskites, such as intense broadband absorption, high charge carrier mobility, and long charge diffusion length, have enabled the rapid development in solar cells reaching over 20% power conversion effi ciency (PCE) recently. Especially, the low material cost and facile solution processability of perovskites are very attractive as next-generation photovoltaic materials for sustainable energy.

Thermodynamic DFT analysis of natural gas.

PubMed

Neto, Abel F G; Huda, Muhammad N; Marques, Francisco C; Borges, Rosivaldo S; Neto, Antonio M J C

2017-08-01

Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels. Graphical abstract Investigation of the thermodynamic properties of natural gas through the canonical ensemble model and the density functional theory.

Parallel Cartesian grid refinement for 3D complex flow simulations

NASA Astrophysics Data System (ADS)

Angelidis, Dionysios; Sotiropoulos, Fotis

2013-11-01

A second order accurate method for discretizing the Navier-Stokes equations on 3D unstructured Cartesian grids is presented. Although the grid generator is based on the oct-tree hierarchical method, fully unstructured data-structure is adopted enabling robust calculations for incompressible flows, avoiding both the need of synchronization of the solution between different levels of refinement and usage of prolongation/restriction operators. The current solver implements a hybrid staggered/non-staggered grid layout, employing the implicit fractional step method to satisfy the continuity equation. The pressure-Poisson equation is discretized by using a novel second order fully implicit scheme for unstructured Cartesian grids and solved using an efficient Krylov subspace solver. The momentum equation is also discretized with second order accuracy and the high performance Newton-Krylov method is used for integrating them in time. Neumann and Dirichlet conditions are used to validate the Poisson solver against analytical functions and grid refinement results to a significant reduction of the solution error. The effectiveness of the fractional step method results in the stability of the overall algorithm and enables the performance of accurate multi-resolution real life simulations. This material is based upon work supported by the Department of Energy under Award Number DE-EE0005482.

A self-sensing magnetorheological damper with power generation

NASA Astrophysics Data System (ADS)

Chen, Chao; Liao, Wei-Hsin

2012-02-01

Magnetorheological (MR) dampers are promising for semi-active vibration control of various dynamic systems. In the current MR damper systems, a separate power supply and dynamic sensor are required. To enable the MR damper to be self-powered and self-sensing in the future, in this paper we propose and investigate a self-sensing MR damper with power generation, which integrates energy harvesting, dynamic sensing and MR damping technologies into one device. This MR damper has self-contained power generation and velocity sensing capabilities, and is applicable to various dynamic systems. It combines the advantages of energy harvesting—reusing wasted energy, MR damping—controllable damping force, and sensing—providing dynamic information for controlling system dynamics. This multifunctional integration would bring great benefits such as energy saving, size and weight reduction, lower cost, high reliability, and less maintenance for the MR damper systems. In this paper, a prototype of the self-sensing MR damper with power generation was designed, fabricated, and tested. Theoretical analyses and experimental studies on power generation were performed. A velocity-sensing method was proposed and experimentally validated. The magnetic-field interference among three functions was prevented by a combined magnetic-field isolation method. Modeling, analysis, and experimental results on damping forces are also presented.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

PubMed Central

Zhan, Cheng; Lian, Cheng; Zhang, Yu; Thompson, Matthew W.; Xie, Yu; Wu, Jianzhong; Kent, Paul R. C.; Cummings, Peter T.; Wesolowski, David J.

2017-01-01

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage. PMID:28725531

ZnO buffer layer for metal films on silicon substrates

DOEpatents

Ihlefeld, Jon

2014-09-16

Dramatic improvements in metallization integrity and electroceramic thin film performance can be achieved by the use of the ZnO buffer layer to minimize interfacial energy between metallization and adhesion layers. In particular, the invention provides a substrate metallization method utilizing a ZnO adhesion layer that has a high work of adhesion, which in turn enables processing under thermal budgets typically reserved for more exotic ceramic, single-crystal, or metal foil substrates. Embodiments of the present invention can be used in a broad range of applications beyond ferroelectric capacitors, including microelectromechanical systems, micro-printed heaters and sensors, and electrochemical energy storage, where integrity of metallized silicon to high temperatures is necessary.

A novel method for synthesizing nanoscale superionic MF-Sn2F5 (M = K, Cs) solid electrolytes

NASA Astrophysics Data System (ADS)

Podgorbunsky, Anatoly B.; Usolseva, T. I.; Sokolov, Alexander A.; Gnedenkov, S. V.; Sinebryukhov, S. L.

2017-09-01

Cesium and potassium pentafluorodistannites have been synthesized through "wet" high-energy ball milling and characterized through XRD, SEM techniques. The electrical conductivity of the systems have been investigated in the temperature range from 373 K to 513 K by means of impedance spectroscopy. It has been shown that the frequency dependent conductivity of the present system shows the power law feature. Thermally induced phase transitions has been confirmed as well as activation energy calculated from temperature variation of dc conductivity. It has been shown that synthesis in a wet medium enables one to obtain nanoparticles much smaller than in the case of "dry" milling.

Motility, Force Generation, and Energy Consumption of Unicellular Parasites.

PubMed

Hochstetter, Axel; Pfohl, Thomas

2016-07-01

Motility is a key factor for pathogenicity of unicellular parasites, enabling them to infiltrate and evade host cells, and perform several of their life-cycle events. State-of-the-art methods of motility analysis rely on a combination of optical tweezers with high-resolution microscopy and microfluidics. With this technology, propulsion forces, energies, and power generation can be determined so as to shed light on the motion mechanisms, chemotactic behavior, and specific survival strategies of unicellular parasites. With these new tools in hand, we can elucidate the mechanisms of motility and force generation of unicellular parasites, and identify ways to manipulate and eventually inhibit them. Copyright © 2016 Elsevier Ltd. All rights reserved.

Hardface coating systems and methods for metal alloys and other materials for wear and corrosion resistant applications

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

Seals, Roland D.

The present disclosure relates generally to hardface coating systems and methods for metal alloys and other materials for wear and corrosion resistant applications. More specifically, the present disclosure relates to hardface coatings that include a network of titanium monoboride (TiB) needles or whiskers in a matrix, which are formed from titanium (Ti) and titanium diboride (TiB.sub.2) precursors by reactions enabled by the inherent energy provided by the process heat associated with coating deposition and, optionally, coating post-heat treatment. These hardface coatings are pyrophoric, thereby generating further reaction energy internally, and may be applied in a functionally graded manner. The hardfacemore » coatings may be deposited in the presence of a number of fluxing agents, beta stabilizers, densification aids, diffusional aids, and multimode particle size distributions to further enhance their performance characteristics.« less

Biofuel supply chain considering depreciation cost of installed plants

NASA Astrophysics Data System (ADS)

Rabbani, Masoud; Ramezankhani, Farshad; Giahi, Ramin; Farshbaf-Geranmayeh, Amir

2016-06-01

Due to the depletion of the fossil fuels and major concerns about the security of energy in the future to produce fuels, the importance of utilizing the renewable energies is distinguished. Nowadays there has been a growing interest for biofuels. Thus, this paper reveals a general optimization model which enables the selection of preprocessing centers for the biomass, biofuel plants, and warehouses to store the biofuels. The objective of this model is to maximize the total benefits. Costs of the model consist of setup cost of preprocessing centers, plants and warehouses, transportation costs, production costs, emission cost and the depreciation cost. At first, the deprecation cost of the centers is calculated by means of three methods. The model chooses the best depreciation method in each period by switching between them. A numerical example is presented and solved by CPLEX solver in GAMS software and finally, sensitivity analyses are accomplished.

Electrothermal actuators fabricated in four-level planarized surface-miromachined polycrystalline silicon

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

Comtois, J.H.; Michalicek, A.; Barron, C.C.

1997-11-01

This paper presents the results of tests performed on a variety of electrochemical microactuators and arrays of these actuators fabricated in the SUMMiT process at the U.S. Department of Energy`s Sandia National Laboratories. These results are intended to aid designers of thermally actuated mechanisms, and they apply to similar actuators made in other polysilicon MEMS processes such as the MUMPS process. Measurements include force and deflection versus input power, maximum operating frequency, effects of long term operation, and ideal actuator and array geometries for different applications` force requirements. Also, different methods of arraying these actuators together are compared. It ismore » found that a method using rotary joints, enabled by the advanced features of the SUMMiT fabrication process, is the most efficient array design. The design and operation of a thermally actuated stepper motor is explained to illustrate a useful application of these arrays.« less

Novel Algorithm for Classification of Medical Images

NASA Astrophysics Data System (ADS)

Bhushan, Bharat; Juneja, Monika

2010-11-01

Content-based image retrieval (CBIR) methods in medical image databases have been designed to support specific tasks, such as retrieval of medical images. These methods cannot be transferred to other medical applications since different imaging modalities require different types of processing. To enable content-based queries in diverse collections of medical images, the retrieval system must be familiar with the current Image class prior to the query processing. Further, almost all of them deal with the DICOM imaging format. In this paper a novel algorithm based on energy information obtained from wavelet transform for the classification of medical images according to their modalities is described. For this two types of wavelets have been used and have been shown that energy obtained in either case is quite distinct for each of the body part. This technique can be successfully applied to different image formats. The results are shown for JPEG imaging format.

All-atom calculation of protein free-energy profiles

NASA Astrophysics Data System (ADS)

Orioli, S.; Ianeselli, A.; Spagnolli, G.; Faccioli, P.

2017-10-01

The Bias Functional (BF) approach is a variational method which enables one to efficiently generate ensembles of reactive trajectories for complex biomolecular transitions, using ordinary computer clusters. For example, this scheme was applied to simulate in atomistic detail the folding of proteins consisting of several hundreds of amino acids and with experimental folding time of several minutes. A drawback of the BF approach is that it produces trajectories which do not satisfy microscopic reversibility. Consequently, this method cannot be used to directly compute equilibrium observables, such as free energy landscapes or equilibrium constants. In this work, we develop a statistical analysis which permits us to compute the potential of mean-force (PMF) along an arbitrary collective coordinate, by exploiting the information contained in the reactive trajectories calculated with the BF approach. We assess the accuracy and computational efficiency of this scheme by comparing its results with the PMF obtained for a small protein by means of plain molecular dynamics.

Hardness Assurance for Low-Energy Proton-Induced Single-Event Effects: Final report for LDRD Project 173134

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

Dodds, Nathaniel Anson

2015-08-01

This report briefly summarizes three publications that resulted from a two-year LDRD. The three publications address a recently emerging reliability issue: namely, that low-energy protons (LEPs) can cause single-event effects (SEEs) in highly scaled microelectronics. These publications span from low to high technology readiness levels. In the first, novel experiments were used to prove that proton direct ionization is the dominant mechanism for LEP-induced SEEs. In the second, a simple method was developed to calculate expected on-orbit error rates for LEP effects. This simplification was enabled by creating (and characterizing) an accelerated space-like LEP environment in the laboratory. In themore » third publication, this new method was applied to many memory circuits from the 20-90 nm technology nodes to study the general importance of LEP effects, in terms of their contribution to the total on-orbit SEE rate.« less

Hardface coating systems and methods for metal alloys and other materials for wear and corrosion resistant applications

DOEpatents

Seals, Roland D.

2015-08-18

The present disclosure relates generally to hardface coating systems and methods for metal alloys and other materials for wear and corrosion resistant applications. More specifically, the present disclosure relates to hardface coatings that include a network of titanium monoboride (TiB) needles or whiskers in a matrix, which are formed from titanium (Ti) and titanium diboride (TiB.sub.2) precursors by reactions enabled by the inherent energy provided by the process heat associated with coating deposition and, optionally, coating post-heat treatment. These hardface coatings are pyrophoric, thereby generating further reaction energy internally, and may be applied in a functionally graded manner. The hardface coatings may be deposited in the presence of a number of fluxing agents, beta stabilizers, densification aids, diffusional aids, and multimode particle size distributions to further enhance their performance characteristics.

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

Development of optimized segmentation map in dual energy computed tomography

NASA Astrophysics Data System (ADS)

Yamakawa, Keisuke; Ueki, Hironori

2012-03-01

Dual energy computed tomography (DECT) has been widely used in clinical practice and has been particularly effective for tissue diagnosis. In DECT the difference of two attenuation coefficients acquired by two kinds of X-ray energy enables tissue segmentation. One problem in conventional DECT is that the segmentation deteriorates in some cases, such as bone removal. This is due to two reasons. Firstly, the segmentation map is optimized without considering the Xray condition (tube voltage and current). If we consider the tube voltage, it is possible to create an optimized map, but unfortunately we cannot consider the tube current. Secondly, the X-ray condition is not optimized. The condition can be set empirically, but this means that the optimized condition is not used correctly. To solve these problems, we have developed methods for optimizing the map (Method-1) and the condition (Method-2). In Method-1, the map is optimized to minimize segmentation errors. The distribution of the attenuation coefficient is modeled by considering the tube current. In Method-2, the optimized condition is decided to minimize segmentation errors depending on tube voltagecurrent combinations while keeping the total exposure constant. We evaluated the effectiveness of Method-1 by performing a phantom experiment under the fixed condition and of Method-2 by performing a phantom experiment under different combinations calculated from the total exposure constant. When Method-1 was followed with Method-2, the segmentation error was reduced from 37.8 to 13.5 %. These results demonstrate that our developed methods can achieve highly accurate segmentation while keeping the total exposure constant.

Energy characteristics of the CO2 laser cutting of thick steel sheets

NASA Astrophysics Data System (ADS)

Orishich, A. M.

2012-01-01

In the present paper the scaling laws for the oxygen-assisted laser cutting of low-carbon steel of 5-25 mm is studied experimentally. No dross and minimal roughness of the cut surface were chosen as criteria of quality. The paper also studies the possibility to describe the cutting process by the similarity method and as ratios between dimensionless variables. Normalized power W/ktT, normalized velocity Vcb/a (Peclet number) and kerf width have special optimum numb. Formulas were obtained to determine the optimum values of the laser power and cutting speed for the given sheet thickness. The energy balance of the oxygen-assisted laser cutting is studied experimentally at these optimum parameters. The absorbed laser energy, heat conduction losses and cut width were measured experimentally, and then the energy of exothermic reaction of oxidation was found from the balance equation. To define the integral coefficient of absorption, the laser power was measured on the cutting channel exit during the cutting. The heat conduction losses were measured by the calorimetric method. It has been established that the absorbed laser energy, oxidation energy, thermal losses and melting enthalpy related to a sheet thickness unit, do not depend on the sheet thickness at the cutting with the minimal roughness. The results enable to determine the fraction of the oxidized iron in the melt and thermal efficiency at the cutting with the minimal roughness. The share of the oxidation reaction energy is 50-60% in the total contributed energy.

MO-DE-207A-05: Dictionary Learning Based Reconstruction with Low-Rank Constraint for Low-Dose Spectral CT

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

Xu, Q; Stanford University School of Medicine, Stanford, CA; Liu, H

Purpose: Spectral CT enabled by an energy-resolved photon-counting detector outperforms conventional CT in terms of material discrimination, contrast resolution, etc. One reconstruction method for spectral CT is to generate a color image from a reconstructed component in each energy channel. However, given the radiation dose, the number of photons in each channel is limited, which will result in strong noise in each channel and affect the final color reconstruction. Here we propose a novel dictionary learning method for spectral CT that combines dictionary-based sparse representation method and the patch based low-rank constraint to simultaneously improve the reconstruction in each channelmore » and to address the inter-channel correlations to further improve the reconstruction. Methods: The proposed method has two important features: (1) guarantee of the patch based sparsity in each energy channel, which is the result of the dictionary based sparse representation constraint; (2) the explicit consideration of the correlations among different energy channels, which is realized by patch-by-patch nuclear norm-based low-rank constraint. For each channel, the dictionary consists of two sub-dictionaries. One is learned from the average of the images in all energy channels, and the other is learned from the average of the images in all energy channels except the current channel. With average operation to reduce noise, these two dictionaries can effectively preserve the structural details and get rid of artifacts caused by noise. Combining them together can express all structural information in current channel. Results: Dictionary learning based methods can obtain better results than FBP and the TV-based method. With low-rank constraint, the image quality can be further improved in the channel with more noise. The final color result by the proposed method has the best visual quality. Conclusion: The proposed method can effectively improve the image quality of low-dose spectral CT. This work is partially supported by the National Natural Science Foundation of China (No. 61302136), and the Natural Science Basic Research Plan in Shaanxi Province of China (No. 2014JQ8317).« less

Gamma-Ray Imager With High Spatial And Spectral Resolution

NASA Technical Reports Server (NTRS)

Callas, John L.; Varnell, Larry S.; Wheaton, William A.; Mahoney, William A.

1996-01-01

Gamma-ray instrument developed to enable both two-dimensional imaging at relatively high spatial resolution and spectroscopy at fractional-photon-energy resolution of about 10 to the negative 3rd power in photon-energy range from 10 keV to greater than 10 MeV. In its spectroscopic aspect, instrument enables identification of both narrow and weak gamma-ray spectral peaks.

Additive manufacturing integrated energy—enabling innovative solutions for buildings of the future

DOE PAGES

Biswas, Kaushik; Rose, James; Eikevik, Leif; ...

2016-11-10

Here, the AMIE (Additive Manufacturing Integrated Energy) demonstration utilized 3D printing as an enabling technology in the pursuit of construction methods that use less material, create less waste, and require less energy to build and operate. It was developed by Oak Ridge National Laboratory (ORNL) in collaboration with the Governor's Chair for Energy and Urbanism, a research partnership of the University of Tennessee (UT) and ORNL led by Skidmore, Owings & Merrill LLP (SOM), AMIE embodies a suite of innovations demonstrating a transformative future for designing, constructing and operating buildings. Subsequent, blind UT College of Architecture and Design studios taughtmore » in collaboration with SOM professionals also explored forms and shapes based on biological systems that naturally integrate structure and enclosure. AMIE, a compact micro-dwelling developed by ORNL research scientists and SOM designers, incorporates next-generation modified atmosphere insulation, self-shading windows, and the ability to produce, store and share solar power with a paired hybrid vehicle. It establishes for the first time, a platform for investigating solutions integrating the energy systems in buildings, vehicles, and the power grid. The project was built with broad-based support from local industry and national material suppliers. Designed and constructed in a span of only nine months, AMIE 1.0 serves as an example of the rapid innovation that can be accomplished when research, design, academic and industrial partners work in collaboration toward the common goal of a more sustainable and resilient built environment.« less

Clusters, voids and reconstructions of the cosmic web

NASA Astrophysics Data System (ADS)

Bos, E. G. Patrick

2016-12-01

The Universe is filled for 95% with dark matter and energy that we cannot see. Of the remaining 5% normal matter we can only see a small part. However, if we want to study the Universe as a whole, we will have to get to know it for 100%. We have to uncover indirectly where dark matter is hiding and what is the nature of dark energy. In this thesis we explore two such methods. The first part describes how we can use the large empty regions between galaxies, "voids", to learn more about dark energy. We converted our theoretical simulations to a model of real observations of galaxies. In this model, we perform the same measurements as we would in real observations. This way, we show that it is indeed possible to unravel the nature of dark energy. The second part is based on our computer code: BARCODE. It unites two models: a physical model of the formation of the Cosmic Web, and a description of the observational effects of (clusters of) galaxies, in particular the effect of redshift on distance measurements. It allows us to back-trace our observations to the primordial conditions. These enable us to trace all (dark) matter, also that which we did not directly observe. The result is a reconstruction of the complete Cosmic Web. In these, we studied "filaments". These objects have not yet been extensively studied. BARCODE will enable further study, e.g. by using it to find observable filaments.

Feasibility study of tuned liquid column damper for ocean wave energy extraction

NASA Astrophysics Data System (ADS)

Wong, Yihong; King, Yeong-Jin; Lai, An-Chow; Chong, Kok-Keong; Lim, Boon-Han

2017-04-01

Intermittent nature and low efficiency are the major issues in renewable energy supply. To overcome these issues, one of the possible methods is through a hybrid system where multiple sources of renewable energy are combined to compensate each other's weaknesses. The hybrid of solar energy and wave energy becomes possible through the introduction of a stable floating platform which enables solar energy generation above it and wave energy harvesting underneath it. This paper is intended to study the feasibility of harnessing ocean wave energy using a tuned liquid column damper (TLCD), a type of passive damping device that is designed to suppress externally induced vibration force at a specific frequency range. The proposed TLCD is to be implemented within a floating offshore structure to serve as a vibration mitigating mechanism by reducing the dynamic response of the structure and simultaneously utilize the flowing motion of liquid within the TLCD for generating electricity. The constructed TLCD prototype is tuned according to theoretical study and tested using a shaking table with a predetermined frequency range. The oscillating motion of water within the TLCD and the potential of installation of hydro turbine generator in term of recoverable amount of energy are studied.

High-performance imaging of stem cells using single-photon emissions

NASA Astrophysics Data System (ADS)

Wagenaar, Douglas J.; Moats, Rex A.; Hartsough, Neal E.; Meier, Dirk; Hugg, James W.; Yang, Tang; Gazit, Dan; Pelled, Gadi; Patt, Bradley E.

2011-10-01

Radiolabeled cells have been imaged for decades in the field of autoradiography. Recent advances in detector and microelectronics technologies have enabled the new field of "digital autoradiography" which remains limited to ex vivo specimens of thin tissue slices. The 3D field-of-view (FOV) of single cell imaging can be extended to millimeters if the low energy (10-30 keV) photon emissions of radionuclides are used for single-photon nuclear imaging. This new microscope uses a coded aperture foil made of highly attenuating elements such as gold or platinum to form the image as a kind of "lens". The detectors used for single-photon emission microscopy are typically silicon detectors with a pixel pitch less than 60 μm. The goal of this work is to image radiolabeled mesenchymal stem cells in vivo in an animal model of tendon repair processes. Single-photon nuclear imaging is an attractive modality for translational medicine since the labeled cells can be imaged simultaneously with the reparative processes by using the dual-isotope imaging technique. The details our microscope's two-layer gold aperture and the operation of the energy-dispersive, pixellated silicon detector are presented along with the first demonstration of energy discrimination with a 57Co source. Cell labeling techniques have been augmented by genetic engineering with the sodium-iodide symporter, a type of reporter gene imaging method that enables in vivo uptake of free 99mTc or an iodine isotope at a time point days or weeks after the insertion of the genetically modified stem cells into the animal model. This microscopy work in animal research may expand to the imaging of reporter-enabled stem cells simultaneously with the expected biological repair process in human clinical trials of stem cell therapies.

Remotely Powered Reconfigurable Receiver for Extreme Sensing Platforms

NASA Technical Reports Server (NTRS)

Sheldon, Douglas J. (Inventor)

2017-01-01

Unmanned space programs are currently used to enable scientists to explore and research the furthest reaches of outer space. Systems and methods for low power communication devices in accordance with embodiments of the invention are disclosed, describing a wide variety of low power communication devices capable of remotely collecting, processing, and transmitting data from outer space in order to further mankind's goal of exploring the cosmos. Many embodiments of the invention include a Flash-based FPGA, an energy-harvesting power supply module, a sensor module, and a radio module. By utilizing technologies that withstand the harsh environment of outer space, more reliable low power communication devices can be deployed, enhancing the quality and longevity of the low power communication devices, enabling more data to be gathered and aiding in the exploration of outer space.

Infrared thermography for wood density estimation

NASA Astrophysics Data System (ADS)

López, Gamaliel; Basterra, Luis-Alfonso; Acuña, Luis

2018-03-01

Infrared thermography (IRT) is becoming a commonly used technique to non-destructively inspect and evaluate wood structures. Based on the radiation emitted by all objects, this technique enables the remote visualization of the surface temperature without making contact using a thermographic device. The process of transforming radiant energy into temperature depends on many parameters, and interpreting the results is usually complicated. However, some works have analyzed the operation of IRT and expanded its applications, as found in the latest literature. This work analyzes the effect of density on the thermodynamic behavior of timber to be determined by IRT. The cooling of various wood samples has been registered, and a statistical procedure that enables one to quantitatively estimate the density of timber has been designed. This procedure represents a new method to physically characterize this material.

Specificity and non-specificity in RNA–protein interactions

PubMed Central

Jankowsky, Eckhard; Harris, Michael E.

2016-01-01

Gene expression is regulated by complex networks of interactions between RNAs and proteins. Proteins that interact with RNA have been traditionally viewed as either specific or non-specific; specific proteins interact preferentially with defined RNA sequence or structure motifs, whereas non-specific proteins interact with RNA sites devoid of such characteristics. Recent studies indicate that the binary “specific vs. non-specific” classification is insufficient to describe the full spectrum of RNA–protein interactions. Here, we review new methods that enable quantitative measurements of protein binding to large numbers of RNA variants, and the concepts aimed as describing resulting binding spectra: affinity distributions, comprehensive binding models and free energy landscapes. We discuss how these new methodologies and associated concepts enable work towards inclusive, quantitative models for specific and non-specific RNA–protein interactions. PMID:26285679

QCD Precision Measurements and Structure Function Extraction at a High Statistics, High Energy Neutrino Scattering Experiment:. NuSOnG

NASA Astrophysics Data System (ADS)

Adams, T.; Batra, P.; Bugel, L.; Camilleri, L.; Conrad, J. M.; de Gouvêa, A.; Fisher, P. H.; Formaggio, J. A.; Jenkins, J.; Karagiorgi, G.; Kobilarcik, T. R.; Kopp, S.; Kyle, G.; Loinaz, W. A.; Mason, D. A.; Milner, R.; Moore, R.; Morfín, J. G.; Nakamura, M.; Naples, D.; Nienaber, P.; Olness, F. I.; Owens, J. F.; Pate, S. F.; Pronin, A.; Seligman, W. G.; Shaevitz, M. H.; Schellman, H.; Schienbein, I.; Syphers, M. J.; Tait, T. M. P.; Takeuchi, T.; Tan, C. Y.; van de Water, R. G.; Yamamoto, R. K.; Yu, J. Y.

We extend the physics case for a new high-energy, ultra-high statistics neutrino scattering experiment, NuSOnG (Neutrino Scattering On Glass) to address a variety of issues including precision QCD measurements, extraction of structure functions, and the derived Parton Distribution Functions (PDF's). This experiment uses a Tevatron-based neutrino beam to obtain a sample of Deep Inelastic Scattering (DIS) events which is over two orders of magnitude larger than past samples. We outline an innovative method for fitting the structure functions using a parametrized energy shift which yields reduced systematic uncertainties. High statistics measurements, in combination with improved systematics, will enable NuSOnG to perform discerning tests of fundamental Standard Model parameters as we search for deviations which may hint of "Beyond the Standard Model" physics.

Communication: Smoothing out excited-state dynamics: Analytical gradients for dynamically weighted complete active space self-consistent field

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

Glover, W. J., E-mail: williamjglover@gmail.com

2014-11-07

State averaged complete active space self-consistent field (SA-CASSCF) is a workhorse for determining the excited-state electronic structure of molecules, particularly for states with multireference character; however, the method suffers from known issues that have prevented its wider adoption. One issue is the presence of discontinuities in potential energy surfaces when a state that is not included in the state averaging crosses with one that is. In this communication I introduce a new dynamical weight with spline (DWS) scheme that mimics SA-CASSCF while removing energy discontinuities due to unweighted state crossings. In addition, analytical gradients for DWS-CASSCF (and other dynamically weightedmore » schemes) are derived for the first time, enabling energy-conserving excited-state ab initio molecular dynamics in instances where SA-CASSCF fails.« less

Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications

PubMed Central

Miao, Yinglong; McCammon, J. Andrew

2018-01-01

A novel Gaussian Accelerated Molecular Dynamics (GaMD) method has been developed for simultaneous unconstrained enhanced sampling and free energy calculation of biomolecules. Without the need to set predefined reaction coordinates, GaMD enables unconstrained enhanced sampling of the biomolecules. Furthermore, by constructing a boost potential that follows a Gaussian distribution, accurate reweighting of GaMD simulations is achieved via cumulant expansion to the second order. The free energy profiles obtained from GaMD simulations allow us to identify distinct low energy states of the biomolecules and characterize biomolecular structural dynamics quantitatively. In this chapter, we present the theory of GaMD, its implementation in the widely used molecular dynamics software packages (AMBER and NAMD), and applications to the alanine dipeptide biomolecular model system, protein folding, biomolecular large-scale conformational transitions and biomolecular recognition. PMID:29720925

Ultrasonic power transfer from a spherical acoustic wave source to a free-free piezoelectric receiver: Modeling and experiment

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

Shahab, S.; Gray, M.; Erturk, A., E-mail: alper.erturk@me.gatech.edu

2015-03-14

Contactless powering of small electronic components has lately received growing attention for wireless applications in which battery replacement or tethered charging is undesired or simply impossible, and ambient energy harvesting is not a viable solution. As an alternative to well-studied methods of contactless energy transfer, such as the inductive coupling method, the use of ultrasonic waves transmitted and received by piezoelectric devices enables larger power transmission distances, which is critical especially for deep-implanted electronic devices. Moreover, energy transfer by means of acoustic waves is well suited in situations where no electromagnetic fields are allowed. The limited literature of ultrasonic acousticmore » energy transfer is mainly centered on proof-of-concept experiments demonstrating the feasibility of this method, lacking experimentally validated modeling efforts for the resulting multiphysics problem that couples the source and receiver dynamics with domain acoustics. In this work, we present fully coupled analytical, numerical, and experimental multiphysics investigations for ultrasonic acoustic energy transfer from a spherical wave source to a piezoelectric receiver bar that operates in the 33-mode of piezoelectricity. The fluid-loaded piezoelectric receiver under free-free mechanical boundary conditions is shunted to an electrical load for quantifying the electrical power output for a given acoustic source strength of the transmitter. The analytical acoustic-piezoelectric structure interaction modeling framework is validated experimentally, and the effects of system parameters are reported along with optimal electrical loading and frequency conditions of the receiver.« less

Targeting human c-Myc promoter duplex DNA with actinomycin D by use of multi-way analysis of quantum-dot-mediated fluorescence resonance energy transfer.

PubMed

Gholami, Somayeh; Kompany-Zareh, Mohsen

2013-07-01

Actinomycin D (Act D), an oncogenic c-Myc promoter binder, interferes with the action of RNA polymerase. There is great demand for high-throughput technology able to monitor the activity of DNA-binding drugs. To this end, binding of 7-aminoactinomycin D (7AAD) to the duplex c-Myc promoter was investigated by use of 2D-photoluminescence emission (2D-PLE), and the resulting data were subjected to analysis by use of convenient and powerful multi-way approaches. Fluorescence measurements were performed by use of the quantum dot (QD)-conjugated c-Myc promoter. Intercalation of 7AAD within duplex base pairs resulted in efficient energy transfer from drug to QD via fluorescence resonance energy transfer (FRET). Multi-way analysis of the three-way data array obtained from titration experiments was performed by use of restricted Tucker3 and hard trilinear decomposition (HTD). These techniques enable analysis of high-dimensional and complex data from nanobiological systems which include several spectrally overlapped structures. It was almost impossible to obtain robust and meaningful information about the FRET process for such high overlap data by use of classical analysis. The soft approach had the important advantage over univariate classical methods of enabling us to investigate the source of variance in the fluorescence signal of the DNA-drug complex. It was established that hard trilinear decomposition analysis of FRET-measured data overcomes the problem of rank deficiency, enabling calculation of concentration profiles and pure spectra for all species, including non-fluorophores. The hard modeling approach was also used for determination of equilibrium constants for the hybridization and intercalation equilibria, using nonlinear fit data analysis. The intercalation constant 3.6 × 10(6) mol(-1) L and hybridization stability 1.0 × 10(8) mol(-1) L obtained were in good agreement with values reported in the literature. The analytical concentration of the QD-labeled DNA was determined by use of nonlinear fitting, without using external standard calibration samples. This study was a successful application of multi-way chemometric methods to investigation of nano-biotechnological systems where several overlapped species coexist in solution.

Quantum dynamics of tunneling dominated reactions at low temperatures

NASA Astrophysics Data System (ADS)

Hazra, Jisha; Balakrishnan, N.

2015-05-01

We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.

Energy saving in WWTP: Daily benchmarking under uncertainty and data availability limitations.

PubMed

Torregrossa, D; Schutz, G; Cornelissen, A; Hernández-Sancho, F; Hansen, J

2016-07-01

Efficient management of Waste Water Treatment Plants (WWTPs) can produce significant environmental and economic benefits. Energy benchmarking can be used to compare WWTPs, identify targets and use these to improve their performance. Different authors have performed benchmark analysis on monthly or yearly basis but their approaches suffer from a time lag between an event, its detection, interpretation and potential actions. The availability of on-line measurement data on many WWTPs should theoretically enable the decrease of the management response time by daily benchmarking. Unfortunately this approach is often impossible because of limited data availability. This paper proposes a methodology to perform a daily benchmark analysis under database limitations. The methodology has been applied to the Energy Online System (EOS) developed in the framework of the project "INNERS" (INNovative Energy Recovery Strategies in the urban water cycle). EOS calculates a set of Key Performance Indicators (KPIs) for the evaluation of energy and process performances. In EOS, the energy KPIs take in consideration the pollutant load in order to enable the comparison between different plants. For example, EOS does not analyse the energy consumption but the energy consumption on pollutant load. This approach enables the comparison of performances for plants with different loads or for a single plant under different load conditions. The energy consumption is measured by on-line sensors, while the pollutant load is measured in the laboratory approximately every 14 days. Consequently, the unavailability of the water quality parameters is the limiting factor in calculating energy KPIs. In this paper, in order to overcome this limitation, the authors have developed a methodology to estimate the required parameters and manage the uncertainty in the estimation. By coupling the parameter estimation with an interval based benchmark approach, the authors propose an effective, fast and reproducible way to manage infrequent inlet measurements. Its use enables benchmarking on a daily basis and prepares the ground for further investigation. Copyright © 2016 Elsevier Inc. All rights reserved.

Redox Flow Batteries, Hydrogen and Distributed Storage.

PubMed

Dennison, C R; Vrubel, Heron; Amstutz, Véronique; Peljo, Pekka; Toghill, Kathryn E; Girault, Hubert H

2015-01-01

Social, economic, and political pressures are causing a shift in the global energy mix, with a preference toward renewable energy sources. In order to realize widespread implementation of these resources, large-scale storage of renewable energy is needed. Among the proposed energy storage technologies, redox flow batteries offer many unique advantages. The primary limitation of these systems, however, is their limited energy density which necessitates very large installations. In order to enhance the energy storage capacity of these systems, we have developed a unique dual-circuit architecture which enables two levels of energy storage; first in the conventional electrolyte, and then through the formation of hydrogen. Moreover, we have begun a pilot-scale demonstration project to investigate the scalability and technical readiness of this approach. This combination of conventional energy storage and hydrogen production is well aligned with the current trajectory of modern energy and mobility infrastructure. The combination of these two means of energy storage enables the possibility of an energy economy dominated by renewable resources.

PHD TUTORIAL: A complete numerical approach to electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.

2006-11-01

This tutorial presents an extensive computational study of electron-impact scattering and ionization of atomic hydrogen and hydrogenic ions, through the solution of the non-relativistic Schrödinger equation in coordinate space using propagating exterior complex scaling (PECS). It details the complete numerical and computational development of the PECS method, which enables highly computationally-efficient solution of these collision systems. Benchmark results are presented for a complete range of electron-hydrogen collisions, including discrete elastic and inelastic scattering both below and above the ionization threshold energy, very low-energy ionizing collisions through to moderately high-energy ionizing collisions, ground-state and excited-state targets and charged hydrogenic targets with Z <= 4. Total ionization cross sections through to fully differential cross sections, both in-plane and out-of-plane, are given and are found to be in excellent accord with other state-of-the-art methods and measurements, where available. We also review our recent confirmation (Bartlett and Stelbovics 2004 Phys. Rev. Lett. 93 233201) of the Wannier and related threshold laws for e-H collisions.

Bulk sensitive hard x-ray photoemission electron microscopy

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

Patt, M., E-mail: m.patt@fz-juelich.de; Wiemann, C.; Weber, N.

Hard x-ray photoelectron spectroscopy (HAXPES) has now matured into a well-established technique as a bulk sensitive probe of the electronic structure due to the larger escape depth of the highly energetic electrons. In order to enable HAXPES studies with high lateral resolution, we have set up a dedicated energy-filtered hard x-ray photoemission electron microscope (HAXPEEM) working with electron kinetic energies up to 10 keV. It is based on the NanoESCA design and also preserves the performance of the instrument in the low and medium energy range. In this way, spectromicroscopy can be performed from threshold to hard x-ray photoemission. Themore » high potential of the HAXPEEM approach for the investigation of buried layers and structures has been shown already on a layered and structured SrTiO{sub 3} sample. Here, we present results of experiments with test structures to elaborate the imaging and spectroscopic performance of the instrument and show the capabilities of the method to image bulk properties. Additionally, we introduce a method to determine the effective attenuation length of photoelectrons in a direct photoemission experiment.« less

Glancing angle Talbot-Lau grating interferometers for phase contrast imaging at high x-ray energy

NASA Astrophysics Data System (ADS)

Stutman, D.; Finkenthal, M.

2012-08-01

A Talbot-Lau interferometer is demonstrated using micro-periodic gratings inclined at a glancing angle along the light propagation direction. Due to the increase in the effective thickness of the absorption gratings, the device enables differential phase contrast imaging at high x-ray energy, with improved fringe visibility (contrast). For instance, at 28° glancing angle, we obtain up to ˜35% overall interferometer contrast with a spectrum having ˜43 keV mean energy, suitable for medical applications. In addition, glancing angle interferometers could provide high contrast at energies above 100 keV, enabling industrial and security applications of phase contrast imaging.

Cotton-textile-enabled flexible self-sustaining power packs via roll-to-roll fabrication

PubMed Central

Gao, Zan; Bumgardner, Clifton; Song, Ningning; Zhang, Yunya; Li, Jingjing; Li, Xiaodong

2016-01-01

With rising energy concerns, efficient energy conversion and storage devices are required to provide a sustainable, green energy supply. Solar cells hold promise as energy conversion devices due to their utilization of readily accessible solar energy; however, the output of solar cells can be non-continuous and unstable. Therefore, it is necessary to combine solar cells with compatible energy storage devices to realize a stable power supply. To this end, supercapacitors, highly efficient energy storage devices, can be integrated with solar cells to mitigate the power fluctuations. Here, we report on the development of a solar cell-supercapacitor hybrid device as a solution to this energy requirement. A high-performance, cotton-textile-enabled asymmetric supercapacitor is integrated with a flexible solar cell via a scalable roll-to-roll manufacturing approach to fabricate a self-sustaining power pack, demonstrating its potential to continuously power future electronic devices. PMID:27189776

Energy-efficient ECG compression on wireless biosensors via minimal coherence sensing and weighted ℓ₁ minimization reconstruction.

PubMed

Zhang, Jun; Gu, Zhenghui; Yu, Zhu Liang; Li, Yuanqing

2015-03-01

Low energy consumption is crucial for body area networks (BANs). In BAN-enabled ECG monitoring, the continuous monitoring entails the need of the sensor nodes to transmit a huge data to the sink node, which leads to excessive energy consumption. To reduce airtime over energy-hungry wireless links, this paper presents an energy-efficient compressed sensing (CS)-based approach for on-node ECG compression. At first, an algorithm called minimal mutual coherence pursuit is proposed to construct sparse binary measurement matrices, which can be used to encode the ECG signals with superior performance and extremely low complexity. Second, in order to minimize the data rate required for faithful reconstruction, a weighted ℓ1 minimization model is derived by exploring the multisource prior knowledge in wavelet domain. Experimental results on MIT-BIH arrhythmia database reveals that the proposed approach can obtain higher compression ratio than the state-of-the-art CS-based methods. Together with its low encoding complexity, our approach can achieve significant energy saving in both encoding process and wireless transmission.

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.

Ultra-low-power conversion and management techniques for thermoelectric energy harvesting applications

NASA Astrophysics Data System (ADS)

Fleming, Jerry W.

2010-04-01

Thermoelectric energy harvesting has increasingly gained acceptance as a potential power source that can be used for numerous commercial and military applications. However, power electronic designers have struggled to incorporate energy harvesting methods into their designs due to the relatively small voltage levels available from many harvesting device technologies. In order to bridge this gap, an ultra-low input voltage power conversion method is needed to convert small amounts of scavenged energy into a usable form of electricity. Such a method would be an enabler for new and improved medical devices, sensor systems, and other portable electronic products. This paper addresses the technical challenges involved in ultra-low-voltage power conversion by providing a solution utilizing novel power conversion techniques and applied technologies. Our solution utilizes intelligent power management techniques to control unknown startup conditions. The load and supply management functionality is also controlled in a deterministic manner. The DC to DC converter input operating voltage is 20mV with a conversion efficiency of 90% or more. The output voltage is stored into a storage device such as an ultra-capacitor or lithium-ion battery for use during brown-out or unfavorable harvesting conditions. Applications requiring modular, low power, extended maintenance cycles, such as wireless instrumentation would significantly benefit from the novel power conversion and harvesting techniques outlined in this paper.

Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics

NASA Astrophysics Data System (ADS)

Bhakat, Soumendranath; Söderhjelm, Pär

2017-01-01

The funnel metadynamics method enables rigorous calculation of the potential of mean force along an arbitrary binding path and thereby evaluation of the absolute binding free energy. A problem of such physical paths is that the mechanism characterizing the binding process is not always obvious. In particular, it might involve reorganization of the solvent in the binding site, which is not easily captured with a few geometrically defined collective variables that can be used for biasing. In this paper, we propose and test a simple method to resolve this trapped-water problem by dividing the process into an artificial host-desolvation step and an actual binding step. We show that, under certain circumstances, the contribution from the desolvation step can be calculated without introducing further statistical errors. We apply the method to the problem of predicting host-guest binding free energies in the SAMPL5 blind challenge, using two octa-acid hosts and six guest molecules. For one of the hosts, well-converged results are obtained and the prediction of relative binding free energies is the best among all the SAMPL5 submissions. For the other host, which has a narrower binding pocket, the statistical uncertainties are slightly higher; longer simulations would therefore be needed to obtain conclusive results.

M & V Shootout: Setting the Stage For Testing the Performance of New Energy Baseline

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

Touzani, Samir; Custodio, Claudine; Sohn, Michael

Trustworthy savings calculations are critical to convincing investors in energy efficiency projects of the benefit and cost-effectiveness of such investments and their ability to replace or defer supply-side capital investments. However, today’s methods for measurement and verification (M&V) of energy savings constitute a significant portion of the total costs of efficiency projects. They also require time-consuming data acquisition and often do not deliver results until years after the program period has ended. A spectrum of savings calculation approaches are used, with some relying more heavily on measured data and others relying more heavily on estimated or modeled data, or stipulatedmore » information. The rising availability of “smart” meters, combined with new analytical approaches to quantifying savings, has opened the door to conducting M&V more quickly and at lower cost, with comparable or improved accuracy. Energy management and information systems (EMIS) technologies, not only enable significant site energy savings, but are also beginning to offer M&V capabilities. This paper expands recent analyses of public-domain, whole-building M&V methods, focusing on more novel baseline modeling approaches that leverage interval meter data. We detail a testing procedure and metrics to assess the performance of these new approaches using a large test dataset. We also provide conclusions regarding the accuracy, cost, and time trade-offs between more traditional M&V and these emerging streamlined methods. Finally, we discuss the potential evolution of M&V to better support the energy efficiency industry through low-cost approaches, and the long-term agenda for validation of building energy analytics.« less

Nondestructive strain depth profiling with high energy X-ray diffraction: System capabilities and limitations

NASA Astrophysics Data System (ADS)

Zhang, Zhan; Wendt, Scott; Cosentino, Nicholas; Bond, Leonard J.

2018-04-01

Limited by photon energy, and penetration capability, traditional X-ray diffraction (XRD) strain measurements are only capable of achieving a few microns depth due to the use of copper (Cu Kα1) or molybdenum (Mo Kα1) characteristic radiation. For deeper strain depth profiling, destructive methods are commonly necessary to access layers of interest by removing material. To investigate deeper depth profiles nondestructively, a laboratory bench-top high-energy X-ray diffraction (HEXRD) system was previously developed. This HEXRD method uses an industrial 320 kVp X-Ray tube and the Kα1 characteristic peak of tungsten, to produces a higher intensity X-ray beam which enables depth profiling measurement of lattice strain. An aluminum sample was investigated with deformation/load provided using a bending rig. It was shown that the HEXRD method is capable of strain depth profiling to 2.5 mm. The method was validated using an aluminum sample where both the HEXRD method and the traditional X-ray diffraction method gave data compared with that obtained using destructive etching layer removal, performed by a commercial provider. The results demonstrate comparable accuracy up to 0.8 mm depth. Nevertheless, higher attenuation capabilities in heavier metals limit the applications in other materials. Simulations predict that HEXRD works for steel and nickel in material up to 200 µm, but experiment results indicate that the HEXRD strain profile is not practical for steel and nickel material, and the measured diffraction signals are undetectable when compared to the noise.

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

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

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

NASA Astrophysics Data System (ADS)

Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

2017-11-01

A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

Advanced Lithium-Ion Cell Development for NASA's Constellation Missions

NASA Technical Reports Server (NTRS)

Reid, Concha M.; Miller, Thomas B.; Manzo, Michelle A.; Mercer, Carolyn R.

2008-01-01

The Energy Storage Project of NASA s Exploration Technology Development Program is developing advanced lithium-ion batteries to meet the requirements for specific Constellation missions. NASA GRC, in conjunction with JPL and JSC, is leading efforts to develop High Energy and Ultra High Energy cells for three primary Constellation customers: Altair, Extravehicular Activities (EVA), and Lunar Surface Systems. The objective of the High Energy cell development is to enable a battery system that can operationally deliver approximately 150 Wh/kg for 2000 cycles. The Ultra High Energy cell development will enable a battery system that can operationally deliver 220 Wh/kg for 200 cycles. To accomplish these goals, cathode, electrolyte, separator, and safety components are being developed for High Energy Cells. The Ultra High Energy cell development adds lithium alloy anodes to the component development portfolio to enable much higher cell-level specific energy. The Ultra High Energy cell development is targeted for the ascent stage of Altair, which is the Lunar Lander, and for power for the Portable Life support System of the EVA Lunar spacesuit. For these missions, mass is highly critical, but only a limited number of cycles are required. The High Energy cell development is primarily targeted for Mobility Systems (rovers) for Lunar Surface Systems, however, due to the high risk nature of the Ultra High Energy cell development, the High Energy cell will also serve as a backup technology for Altair and EVA. This paper will discuss mission requirements and the goals of the material, component, and cell development efforts in further detail.

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

Millis, Andrew

Understanding the behavior of interacting electrons in molecules and solids so that one can predict new superconductors, catalysts, light harvesters, energy and battery materials and optimize existing ones is the ``quantum many-body problem’’. This is one of the scientific grand challenges of the 21 st century. A complete solution to the problem has been proven to be exponentially hard, meaning that straightforward numerical approaches fail. New insights and new methods are needed to provide accurate yet feasible approximate solutions. This CMSCN project brought together chemists and physicists to combine insights from the two disciplines to develop innovative new approaches. Outcomesmore » included the Density Matrix Embedding method, a new, computationally inexpensive and extremely accurate approach that may enable first principles treatment of superconducting and magnetic properties of strongly correlated materials, new techniques for existing methods including an Adaptively Truncated Hilbert Space approach that will vastly expand the capabilities of the dynamical mean field method, a self-energy embedding theory and a new memory-function based approach to the calculations of the behavior of driven systems. The methods developed under this project are now being applied to improve our understanding of superconductivity, to calculate novel topological properties of materials and to characterize and improve the properties of nanoscale devices.« less

Genetic code expansion for multiprotein complex engineering.

PubMed

Koehler, Christine; Sauter, Paul F; Wawryszyn, Mirella; Girona, Gemma Estrada; Gupta, Kapil; Landry, Jonathan J M; Fritz, Markus Hsi-Yang; Radic, Ksenija; Hoffmann, Jan-Erik; Chen, Zhuo A; Zou, Juan; Tan, Piau Siong; Galik, Bence; Junttila, Sini; Stolt-Bergner, Peggy; Pruneri, Giancarlo; Gyenesei, Attila; Schultz, Carsten; Biskup, Moritz Bosse; Besir, Hueseyin; Benes, Vladimir; Rappsilber, Juri; Jechlinger, Martin; Korbel, Jan O; Berger, Imre; Braese, Stefan; Lemke, Edward A

2016-12-01

We present a baculovirus-based protein engineering method that enables site-specific introduction of unique functionalities in a eukaryotic protein complex recombinantly produced in insect cells. We demonstrate the versatility of this efficient and robust protein production platform, 'MultiBacTAG', (i) for the fluorescent labeling of target proteins and biologics using click chemistries, (ii) for glycoengineering of antibodies, and (iii) for structure-function studies of novel eukaryotic complexes using single-molecule Förster resonance energy transfer as well as site-specific crosslinking strategies.

Optical laser systems at the Linac Coherent Light Source

DOE PAGES

Minitti, Michael P.; Robinson, Joseph S.; Coffee, Ryan N.; ...

2015-04-22

Ultrafast optical lasers play an essential role in exploiting the unique capabilities of recently commissioned X-ray free-electron laser facilities such as the Linac Coherent Light Source (LCLS). Pump–probe experimental techniques reveal ultrafast dynamics in atomic and molecular processes and reveal new insights in chemistry, biology, material science and high-energy-density physics. This manuscript describes the laser systems and experimental methods that enable cutting-edge optical laser/X-ray pump–probe experiments to be performed at LCLS.

Cloning Nacre's 3D Interlocking Skeleton in Engineering Composites to Achieve Exceptional Mechanical Properties.

PubMed

Zhao, Hewei; Yue, Yonghai; Guo, Lin; Wu, Juntao; Zhang, Youwei; Li, Xiaodong; Mao, Shengcheng; Han, Xiaodong

2016-07-01

Ceramic/polymer composite equipped with 3D interlocking skeleton (3D IL) is developed through a simple freeze-casting method, exhibiting exceptionally light weight, high strength, toughness, and shock resistance. Long-range crack energy dissipation enabled by 3D interlocking structure is considered as the primary reinforcing mechanism for such superior properties. The smart composite design strategy should hold a place in developing future structural engineering materials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Virtual substitution scan via single-step free energy perturbation.

PubMed

Chiang, Ying-Chih; Wang, Yi

2016-02-05

With the rapid expansion of our computing power, molecular dynamics (MD) simulations ranging from hundreds of nanoseconds to microseconds or even milliseconds have become increasingly common. The majority of these long trajectories are obtained from plain (vanilla) MD simulations, where no enhanced sampling or free energy calculation method is employed. To promote the 'recycling' of these trajectories, we developed the Virtual Substitution Scan (VSS) toolkit as a plugin of the open-source visualization and analysis software VMD. Based on the single-step free energy perturbation (sFEP) method, VSS enables the user to post-process a vanilla MD trajectory for a fast free energy scan of substituting aryl hydrogens by small functional groups. Dihedrals of the functional groups are sampled explicitly in VSS, which improves the performance of the calculation and is found particularly important for certain groups. As a proof-of-concept demonstration, we employ VSS to compute the solvation free energy change upon substituting the hydrogen of a benzene molecule by 12 small functional groups frequently considered in lead optimization. Additionally, VSS is used to compute the relative binding free energy of four selected ligands of the T4 lysozyme. Overall, the computational cost of VSS is only a fraction of the corresponding multi-step FEP (mFEP) calculation, while its results agree reasonably well with those of mFEP, indicating that VSS offers a promising tool for rapid free energy scan of small functional group substitutions. This article is protected by copyright. All rights reserved. © 2016 Wiley Periodicals, Inc.

Advanced Manufacturing for Thermal and Environmental Control Systems: Achieving National Energy Goals

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

Bogucz, Edward A.

This project was part of a regional initiative in the five counties of Central New York (CNY) that received funding from the U.S. Department of Energy (DOE) and four other federal agencies through the 2012 Advanced Manufacturing Jobs and Innovation Accelerator Challenge (AMJIAC). The CNY initiative was focused on cultivating the emergent regional cluster in “Advanced Manufacturing for Thermal and Environmental Control (AM-TEC).” As one component of the CNY AM-TEC initiative, the DOE-funded project supported five research & development seed projects that strategically targeted: 1) needs and opportunities of CNY AM-TEC companies, and 2) the goal of DOE’s Advanced Manufacturingmore » Office (AMO) to reduce energy consumption by 50% across product life-cycles over 10 years. The project also sought to fulfill the AMO mission of developing and demonstrating new, energy-efficient processing and materials technologies at a scale adequate to prove their value to manufacturers and spur investment. The five seed projects demonstrated technologies and processes that can reduce energy intensity and improve production as well as use less energy throughout their lifecycles. The project was conducted over three years in two 18-month budget periods. During the first budget period, two projects proposed in the original AMJAIC application were successfully completed: Seed Project 1 focused on saving energy in heat transfer processes via development of nano structured surfaces to significantly increase heat flux; Seed Project 2 addressed saving energy in data centers via subzero cooling of the computing processors. Also during the first budget period, a process was developed and executed to select a second round of seed projects via a competitive request for proposals from regional companies and university collaborators. Applicants were encouraged to form industry-academic partnerships to leverage experience and resources of public and private sectors in the CNY region. Proposals were evaluated by a national panel of experts. Three projects were selected for awards and were completed successfully during the second budget period: Seed Project 3 focused on enabling self-powered furnaces to permit residents to shelter in place during power outages; Seed Project 4 addressed development of a novel method of controlling air conditioning systems that could enable flexible load matching in market segments not possible with existing technologies; and Seed Project 5 focused on the creation of smarter occupancy sensors to enable effective highly localized demand based ventilation.« less

Fully-Implicit Reconstructed Discontinuous Galerkin Method for Stiff Multiphysics Problems

NASA Astrophysics Data System (ADS)

Nourgaliev, Robert

2015-11-01

A new reconstructed Discontinuous Galerkin (rDG) method, based on orthogonal basis/test functions, is developed for fluid flows on unstructured meshes. Orthogonality of basis functions is essential for enabling robust and efficient fully-implicit Newton-Krylov based time integration. The method is designed for generic partial differential equations, including transient, hyperbolic, parabolic or elliptic operators, which are attributed to many multiphysics problems. We demonstrate the method's capabilities for solving compressible fluid-solid systems (in the low Mach number limit), with phase change (melting/solidification), as motivated by applications in Additive Manufacturing. We focus on the method's accuracy (in both space and time), as well as robustness and solvability of the system of linear equations involved in the linearization steps of Newton-based methods. The performance of the developed method is investigated for highly-stiff problems with melting/solidification, emphasizing the advantages from tight coupling of mass, momentum and energy conservation equations, as well as orthogonality of basis functions, which leads to better conditioning of the underlying (approximate) Jacobian matrices, and rapid convergence of the Krylov-based linear solver. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, and funded by the LDRD at LLNL under project tracking code 13-SI-002.

Biomechanical properties of wheat grains: the implications on milling.

PubMed

Hourston, James E; Ignatz, Michael; Reith, Martin; Leubner-Metzger, Gerhard; Steinbrecher, Tina

2017-01-01

Millennia of continuous innovation have driven ever increasing efficiency in the milling process. Mechanically characterizing wheat grains and discerning the structure and function of the wheat bran layers can contribute to continuing innovation. We present novel shear force and puncture force testing regimes to characterize different wheat grain cultivars. The forces endured by wheat grains during the milling process can be quantified, enabling us to measure the impact of commonly applied grain pretreatments, such as microwave heating, extended tempering, enzyme and hormone treatments on grains of different 'hardness'. Using these methods, we demonstrate the importance of short tempering phases prior to milling and identify ways in which our methods can detect differences in the maximum force, energy and breaking behaviours of hard and soft grain types. We also demonstrate for the first time, endosperm weakening in wheat, through hormone stratification on single bran layers. The modern milling process is highly refined, meaning that small, cultivar specific, adjustments can result in large increases in downstream profits. We believe that methods such as these, which enable rapid testing of milling pretreatments and material properties can help to drive an innovation process that has been core to our industrial efforts since prehistory. © 2017 The Authors.

Biomechanical properties of wheat grains: the implications on milling

PubMed Central

Reith, Martin

2017-01-01

Millennia of continuous innovation have driven ever increasing efficiency in the milling process. Mechanically characterizing wheat grains and discerning the structure and function of the wheat bran layers can contribute to continuing innovation. We present novel shear force and puncture force testing regimes to characterize different wheat grain cultivars. The forces endured by wheat grains during the milling process can be quantified, enabling us to measure the impact of commonly applied grain pretreatments, such as microwave heating, extended tempering, enzyme and hormone treatments on grains of different ‘hardness’. Using these methods, we demonstrate the importance of short tempering phases prior to milling and identify ways in which our methods can detect differences in the maximum force, energy and breaking behaviours of hard and soft grain types. We also demonstrate for the first time, endosperm weakening in wheat, through hormone stratification on single bran layers. The modern milling process is highly refined, meaning that small, cultivar specific, adjustments can result in large increases in downstream profits. We believe that methods such as these, which enable rapid testing of milling pretreatments and material properties can help to drive an innovation process that has been core to our industrial efforts since prehistory. PMID:28100826

The high-mass end of the red sequence at z ~ 0.55 from SDSS-III/BOSS: completeness, bimodality and luminosity function

DOE PAGES

Montero-Dorta, Antonio D.; Bolton, Adam S.; Brownstein, Joel R.; ...

2016-06-09

The history of the expanding universe is encoded in the large-scale distribution of galaxies throughout space. By mapping out the three-dimensional locations of millions of galaxies with powerful telescopes, we can directly measure this expansion history. When interpreted using Einstein's theory of gravity, this expansion history lets us infer the contents of the universe, including the amount and nature of "dark energy", an as-yet unexplained energy density associated with the empty vacuum of space. However, to make these measurements and inferences accurately, we must understand and control for a large number of experimental effects. This paper develops a novel methodmore » for large cosmological galaxy surveys, and applies it to data from the "BOSS" experiment of the Third Sloan Digital Sky Survey. This method enables an accurate statistical characterization of the "completeness" of the BOSS experiment: the probability that a given galaxy at a given place in the universe is actually detected and successfully measured. It also enables the accurate determination of the underlying demographics of the galaxy population being studied by the experiment. These two ingredients can then be used to make a more accurate comparison between the results of the experiment and the theoretical models that predict the observable effects of dark energy.« less

Introduction to optical methods for characterizing liquid crystals at interfaces.

PubMed

Miller, Daniel S; Carlton, Rebecca J; Mushenheim, Peter C; Abbott, Nicholas L

2013-03-12

This Instructional Review describes methods and underlying principles that can be used to characterize both the orientations assumed spontaneously by liquid crystals (LCs) at interfaces and the strength with which the LCs are held in those orientations (so-called anchoring energies). The application of these methods to several different classes of LC interfaces is described, including solid and aqueous interfaces as well as planar and nonplanar interfaces (such as those that define a LC-in-water emulsion droplet). These methods, which enable fundamental studies of the ordering of LCs at polymeric, chemically functionalized, and biomolecular interfaces, are described in this Instructional Review on a level that can be easily understood by a nonexpert reader such as an undergraduate or graduate student. We focus on optical methods because they are based on instrumentation that is found widely in research and teaching laboratories.

Anti-islanding protection using a twin-peak band-pass filter in interconnected PV systems, and substantiating evaluations

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

Ishida, T.; Hagihara, R.; Yugo, M.

1994-12-31

The authors have successfully developed and industrialized a new frequency-shift anti-islanding protection method using a twin-peak band-pass filter (BPF) for grid-interconnected photovoltaic (PV) systems. In this method, the power conditioner has a twin-peak BPF in a current feed back loop in place of the normal BPF. The new method works perfectly for various kinds of loads such as resistance, inductive and capacitive loads connected to the PV system. Furthermore, because there are no mis-detections, the system enables the most effective generation of electric energy from solar cells. A power conditioner equipped with this protection was officially certified as suitable formore » grid-interconnection.« less

Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred from Combined QM/MM MERP and PES Calculations on Retaining Glycosyltransferase ppGalNAcT2

PubMed Central

Trnka, Tomáš; Kozmon, Stanislav; Tvaroška, Igor; Koča, Jaroslav

2015-01-01

The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi). The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals. PMID:25849117

Stepwise catalytic mechanism via short-lived intermediate inferred from combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2.

PubMed

Trnka, Tomáš; Kozmon, Stanislav; Tvaroška, Igor; Koča, Jaroslav

2015-04-01

The glycosylation of cell surface proteins plays a crucial role in a multitude of biological processes, such as cell adhesion and recognition. To understand the process of protein glycosylation, the reaction mechanisms of the participating enzymes need to be known. However, the reaction mechanism of retaining glycosyltransferases has not yet been sufficiently explained. Here we investigated the catalytic mechanism of human isoform 2 of the retaining glycosyltransferase polypeptide UDP-GalNAc transferase by coupling two different QM/MM-based approaches, namely a potential energy surface scan in two distance difference dimensions and a minimum energy reaction path optimisation using the Nudged Elastic Band method. Potential energy scan studies often suffer from inadequate sampling of reactive processes due to a predefined scan coordinate system. At the same time, path optimisation methods enable the sampling of a virtually unlimited number of dimensions, but their results cannot be unambiguously interpreted without knowledge of the potential energy surface. By combining these methods, we have been able to eliminate the most significant sources of potential errors inherent to each of these approaches. The structural model is based on the crystal structure of human isoform 2. In the QM/MM method, the QM region consists of 275 atoms, the remaining 5776 atoms were in the MM region. We found that ppGalNAcT2 catalyzes a same-face nucleophilic substitution with internal return (SNi). The optimized transition state for the reaction is 13.8 kcal/mol higher in energy than the reactant while the energy of the product complex is 6.7 kcal/mol lower. During the process of nucleophilic attack, a proton is synchronously transferred to the leaving phosphate. The presence of a short-lived metastable oxocarbenium intermediate is likely, as indicated by the reaction energy profiles obtained using high-level density functionals.

The Renewable Energy Data Explorer: Mapping Our Renewable Energy Future

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

The Renewable Energy (RE) Data Explorer, developed by the National Renewable Energy Laboratory, is an innovative web-based platform that allows users to visualize and analyze renewable energy potential. The RE Data Explorer informs prospecting, integrated planning, and policymaking to enable low emission development.

Multistage Electrotherapy Delivered Through Chronically-Implanted Leads Terminates Atrial Fibrillation With Lower Energy Than a Single Biphasic Shock

PubMed Central

Janardhan, Ajit H.; Gutbrod, Sarah R.; Li, Wenwen; Lang, Di; Schuessler, Richard B.; Efimov, Igor R.

2014-01-01

Objectives The goal of this study was to develop a low-energy, implantable device–based multistage electrotherapy (MSE) to terminate atrial fibrillation (AF). Background Previous attempts to perform cardioversion of AF by using an implantable device were limited by the pain caused by use of a high-energy single biphasic shock (BPS). Methods Transvenous leads were implanted into the right atrium (RA), coronary sinus, and left pulmonary artery of 14 dogs. Self-sustaining AF was induced by 6 ± 2 weeks of high-rate RA pacing. Atrial defibrillation thresholds of standard versus experimental electrotherapies were measured in vivo and studied by using optical imaging in vitro. Results The mean AF cycle length (CL) in vivo was 112 ± 21 ms (534 beats/min). The impedances of the RA–left pulmonary artery and RA–coronary sinus shock vectors were similar (121 ± 11 Ω vs. 126 ± 9 Ω; p = 0.27). BPS required 1.48 ± 0.91 J (165 ± 34 V) to terminate AF. In contrast, MSE terminated AF with significantly less energy (0.16 ± 0.16 J; p < 0.001) and significantly lower peak voltage (31.1 ± 19.3 V; p < 0.001). In vitro optical imaging studies found that AF was maintained by localized foci originating from pulmonary vein–left atrium interfaces. MSE Stage 1 shocks temporarily disrupted localized foci; MSE Stage 2 entrainment shocks continued to silence the localized foci driving AF; and MSE Stage 3 pacing stimuli enabled consistent RA–left atrium activation until sinus rhythm was restored. Conclusions Low-energy MSE significantly reduced the atrial defibrillation thresholds compared with BPS in a canine model of AF. MSE may enable painless, device-based AF therapy. PMID:24076284

Energy- and time-resolved detection of prompt gamma-rays for proton range verification.

PubMed

Verburg, Joost M; Riley, Kent; Bortfeld, Thomas; Seco, Joao

2013-10-21

In this work, we present experimental results of a novel prompt gamma-ray detector for proton beam range verification. The detection system features an actively shielded cerium-doped lanthanum(III) bromide scintillator, coupled to a digital data acquisition system. The acquisition was synchronized to the cyclotron radio frequency to separate the prompt gamma-ray signals from the later-arriving neutron-induced background. We designed the detector to provide a high energy resolution and an effective reduction of background events, enabling discrete proton-induced prompt gamma lines to be resolved. Measuring discrete prompt gamma lines has several benefits for range verification. As the discrete energies correspond to specific nuclear transitions, the magnitudes of the different gamma lines have unique correlations with the proton energy and can be directly related to nuclear reaction cross sections. The quantification of discrete gamma lines also enables elemental analysis of tissue in the beam path, providing a better prediction of prompt gamma-ray yields. We present the results of experiments in which a water phantom was irradiated with proton pencil-beams in a clinical proton therapy gantry. A slit collimator was used to collimate the prompt gamma-rays, and measurements were performed at 27 positions along the path of proton beams with ranges of 9, 16 and 23 g cm(-2) in water. The magnitudes of discrete gamma lines at 4.44, 5.2 and 6.13 MeV were quantified. The prompt gamma lines were found to be clearly resolved in dimensions of energy and time, and had a reproducible correlation with the proton depth-dose curve. We conclude that the measurement of discrete prompt gamma-rays for in vivo range verification of clinical proton beams is feasible, and plan to further study methods and detector designs for clinical use.

An Energy-Aware Trajectory Optimization Layer for sUAS

NASA Astrophysics Data System (ADS)

Silva, William A.

The focus of this work is the implementation of an energy-aware trajectory optimization algorithm that enables small unmanned aircraft systems (sUAS) to operate in unknown, dynamic severe weather environments. The software is designed as a component of an Energy-Aware Dynamic Data Driven Application System (EA-DDDAS) for sUAS. This work addresses the challenges of integrating and executing an online trajectory optimization algorithm during mission operations in the field. Using simplified aircraft kinematics, the energy-aware algorithm enables extraction of kinetic energy from measured winds to optimize thrust use and endurance during flight. The optimization layer, based upon a nonlinear program formulation, extracts energy by exploiting strong wind velocity gradients in the wind field, a process known as dynamic soaring. The trajectory optimization layer extends the energy-aware path planner developed by Wenceslao Shaw-Cortez te{Shaw-cortez2013} to include additional mission configurations, simulations with a 6-DOF model, and validation of the system with flight testing in June 2015 in Lubbock, Texas. The trajectory optimization layer interfaces with several components within the EA-DDDAS to provide an sUAS with optimal flight trajectories in real-time during severe weather. As a result, execution timing, data transfer, and scalability are considered in the design of the software. Severe weather also poses a measure of unpredictability to the system with respect to communication between systems and available data resources during mission operations. A heuristic mission tree with different cost functions and constraints is implemented to provide a level of adaptability to the optimization layer. Simulations and flight experiments are performed to assess the efficacy of the trajectory optimization layer. The results are used to assess the feasibility of flying dynamic soaring trajectories with existing controllers as well as to verify the interconnections between EA-DDDAS components. Results also demonstrate the usage of the trajectory optimization layer in conjunction with a lattice-based path planner as a method of guiding the optimization layer and stitching together subsequent trajectories.

Silicon PV cell production on the Moon as the basis for a new architecture for space exploration

NASA Astrophysics Data System (ADS)

Duke, Michael B.; Ignatiev, Alex; Freundlich, Alex; Rosenberg, Sanders D.; Makel, Darby

2001-02-01

A method is described by which silicon photovoltaic (PV) devices can be directly deposited onto the lunar regolith using primarily lunar materials. In sequence, a robotic ``crawler'' moving at slow speed sequentially melts the top layer of regolith and deposits a conducting layer, a doped silicon, a top conducting grid, and an antireflective coating by vacuum evaporation techniques. Concentrated solar energy is utilized as the energy source. Development of this capability would significantly lower the cost of electrical energy on the Moon and would enable a range of other activities, including lower cost propellant production, human outposts with complete food-growth capabilities, and advanced materials production. Low cost energy could affect the economics of propellants in space by allowing the extraction of solar wind hydrogen from the lunar regolith. This would allow the economical export of propellants and other materials to space, first to an Earth-Moon Lagrangian Point and potentially to low Earth orbit. .

Performance of the Versatile Array of Neutron Detectors at Low Energy (VANDLE)

DOE PAGES

Peters, W. A.; Ilyushkin, S.; Madurga, M.; ...

2016-08-26

The Versatile Array of Neutron Detectors at Low Energy (VANDLE) is a new, highly efficient plastic-scintillator array constructed for decay and transfer reaction experimental setups that require neutron detection. The versatile and modular design allows for customizable experimental setups including beta-delayed neutron spectroscopy and (d,n) transfer reactions in normal and inverse kinematics. The neutron energy and prompt-photon discrimination is determined through the time of flight technique. Fully digital data acquisition electronics and integrated triggering logic enables some VANDLE modules to achieve an intrinsic efficiency over 70% for 300-keV neutrons, measured through two different methods. A custom Geant4 simulation models aspectsmore » of the detector array and the experimental setups to determine efficiency and detector response. Lastly, a low detection threshold, due to the trigger logic and digitizing data acquisition, allowed us to measure the light-yield response curve from elastically scattered carbon nuclei inside the scintillating plastic from incident neutrons with kinetic energies below 2 MeV.« less

Switching Hole and Electron Transports of Molecules on Metal Oxides by Energy Level Alignment Tuning.

PubMed

Bao, Zhong-Min; Xu, Rui-Peng; Li, Chi; Xie, Zhong-Zhi; Zhao, Xin-Dong; Zhang, Yi-Bo; Li, Yan-Qing; Tang, Jian-Xin

2016-08-31

Charge transport at organic/inorganic hybrid contacts significantly affects the performance of organic optoelectronic devices because the unfavorable energy level offsets at these interfaces can hinder charge injection or extraction due to large barrier heights. Herein, we report a technologically relevant method to functionalize a traditional hole-transport layer of solution-processed nickel oxide (NiOx) with various interlayers. The photoemission spectroscopy measurements reveal the continuous tuning of the NiOx substrate work function ranging from 2.5 to 6.6 eV, enabling the alignment transition of energy levels between the Schottky-Mott limit and Fermi level pinning at the organic/composite NiOx interface. As a result, switching hole and electron transport for the active organic material on the composite NiOx layer is achieved due to the controlled carrier injection/extraction barriers. The experimental findings indicate that tuning the work function of metal oxides with optimum energy level offsets can facilitate the charge transport at organic/electrode contacts.

Multifractal and wavelet analysis of epileptic seizures

NASA Astrophysics Data System (ADS)

Dick, Olga E.; Mochovikova, Irina A.

The aim of the study is to develop quantitative parameters of human electroencephalographic (EEG) recordings with epileptic seizures. We used long-lasting recordings from subjects with epilepsy obtained as part of their clinical investigation. The continuous wavelet transform of the EEG segments and the wavelet-transform modulus maxima method enable us to evaluate the energy spectra of the segments, to fin lines of local maximums, to gain the scaling exponents and to construct the singularity spectra. We have shown that the significant increase of the global energy with respect to background and the redistribution of the energy over the frequency range are observed in the patterns involving the epileptic activity. The singularity spectra expand so that the degree of inhomogenety and multifractality of the patterns enhances. Comparing the results gained for the patterns during different functional probes such as open and closed eyes or hyperventilation we demonstrate the high sensitivity of the analyzed parameters (the maximal global energy, the width and asymmetry of the singularity spectrum) for detecting the epileptic patterns.

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

WE-EF-207-09: Single-Scan Dual-Energy CT Using Primary Modulation

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

Petrongolo, M; Zhu, L

Purpose: Compared with conventional CT, dual energy CT (DECT) provides better material differentiation but requires projection data with two different effective x-ray spectra. Current DECT scanners use either a two-scan setting or costly imaging components, which are not feasible or available on open-gantry cone-beam CT systems. We propose a hardware-based method which utilizes primary modulation to enable single-scan DECT on a conventional CT scanner. The CT imaging geometry of primary modulation is identical to that used in our previous method for scatter removal, making it possible for future combination with effective scatter correction on the same CT scanner. Methods: Wemore » insert an attenuation sheet with a spatially-varying pattern - primary modulator-between the x-ray source and the imaged object. During the CT scan, the modulator selectively hardens the x-ray beam at specific detector locations. Thus, the proposed method simultaneously acquires high and low energy data. High and low energy CT images are then reconstructed from projections with missing data via an iterative CT reconstruction algorithm with gradient weighting. Proof-of-concept studies are performed using a copper modulator on a cone-beam CT system. Results: Our preliminary results on the Catphan(c) 600 phantom indicate that the proposed method for single-scan DECT is able to successfully generate high-quality high and low energy CT images and distinguish different materials through basis material decomposition. By applying correction algorithms and using all of the acquired projection data, we can reconstruct a single CT image of comparable image quality to conventional CT images, i.e., without primary modulation. Conclusion: This work shows great promise in using a primary modulator to perform high-quality single-scan DECT imaging. Future studies will test method performance on anthropomorphic phantoms and perform quantitative analyses on image qualities and DECT decomposition accuracy. We will use simulations to optimize the modulator material and geometry parameters.« less

Concentrating solar power (CSP) power cycle improvements through application of advanced materials

NASA Astrophysics Data System (ADS)

Siefert, John A.; Libby, Cara; Shingledecker, John

2016-05-01

Concentrating solar power (CSP) systems with thermal energy storage (TES) capability offer unique advantages to other renewable energy technologies in that solar radiation can be captured and stored for utilization when the sun is not shining. This makes the technology attractive as a dispatchable resource, and as such the Electric Power Research Institute (EPRI) has been engaged in research and development activities to understand and track the technology, identify key technical challenges, and enable improvements to meet future cost and performance targets to enable greater adoption of this carbon-free energy resource. EPRI is also involved with technically leading a consortium of manufacturers, government labs, and research organizations to enable the next generation of fossil fired power plants with advanced ultrasupercritical (A-USC) steam temperatures up to 760°C (1400°F). Materials are a key enabling technology for both of these seemingly opposed systems. This paper discusses how major strides in structural materials for A-USC fossil fired power plants may be translated into improved CSP systems which meet target requirements.

Hybrid femtosecond/picosecond rotational coherent anti-Stokes Raman scattering at flame temperatures using a second-harmonic bandwidth-compressed probe.

PubMed

Kearney, Sean P; Scoglietti, Daniel J

2013-03-15

We demonstrate an approach for picosecond probe-beam generation that enables hybrid femtosecond/picosecond pure-rotational coherent anti-Stokes Raman scattering (CARS) measurements in flames. Sum-frequency generation of bandwidth-compressed picosecond radiation from femtosecond pumps with phase-conjugate chirps provides probe pulses with energies in excess of 1 mJ that are temporally locked to the femtosecond pump/Stokes preparation. This method overcomes previous limitations on hybrid femtosecond/picosecond rotational CARS techniques, which have relied upon less efficient bandwidth-reduction processes that have generally resulted in prohibitively low probe energy for flame measurements. We provide the details of the second-harmonic approach and demonstrate the technique in near-adiabatic hydrogen/air flames.

Piezoelectric energy harvester interface with real-time MPPT

NASA Astrophysics Data System (ADS)

Elliott, A. D. T.; Mitcheson, P. D.

2014-11-01

Power of resonant piezoelectric harvesters can be severely limited if the damping force cannot be dynamically altered as the mechanical excitation level changes. The singlesupply pre-biasing (SSPB) technique enables the Coulomb damping force to be set by a single voltage and so by varying that voltage, real-time adaptation to variations in the mechanical force can be implemented. Similarly the conduction angle of a diode bridge rectifier circuit can be altered by changing the biasing voltage applied. This paper presents a method of achieving this by altering the amount of energy transferred from the pre-biasing capacitor used in SSPB and the diode bridge rectifier to a storage battery via a buck converter. The control system was implemented on a FPGA and consumed 50 μW.

Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex

NASA Astrophysics Data System (ADS)

Zúñiga, César; Oyarzún, Diego P.; Martin-Transaco, Rudy; Yáñez-S, Mauricio; Tello, Alejandra; Fuentealba, Mauricio; Cantero-López, Plinio; Arratia-Pérez, Ramiro

2017-11-01

In this work, new fac-Re(CO)3(PyCOOH)2Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV-vis spectroscopy) methods. DFT and TDDFT calculations were performed to obtain the electronic transitions involved in their UV-Vis spectrum. The excitation energies agree with the experimental results. The TDDFT calculations suggest that experimental mixed absorption bands at 270 and 314 nm could be assigned to (MLCT-LLCT)/MLCT transitions. Natural Bond Orbitals (NBO) approach has enabled studying the effects of bonding interactions. E(2) energies confirm the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule.

Flight Weight Design Nickel-Hydrogen Cells Using Lightweight Nickel Fiber Electrodes

NASA Technical Reports Server (NTRS)

Britton, Doris L.; Willis, Bob; Pickett, David F.

2003-01-01

The goal of this program is to develop a lightweight nickel electrode for advanced aerospace nickel-hydrogen cells and batteries with improved specific energy and specific volume. The lightweight nickel electrode will improve the specific energy of a nickel-hydrogen cell by >50%. These near-term advanced batteries will reduce power system mass and volume, while decreasing the cost, thus increasing mission capabilities and enabling small spacecraft missions. This development also offers a cost savings over the traditional sinter development methods for fabrication. The technology has been transferred to Eagle-Picher, a major aerospace battery manufacturer, who has scaled up the process developed at NASA GRC and fabricated electrodes for incorporation into flight-weight nickel-hydrogen cells.

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

Dall'Anese, Emiliano; Baker, Kyri; Summers, Tyler

The paper focuses on distribution systems featuring renewable energy sources and energy storage devices, and develops an optimal power flow (OPF) approach to optimize the system operation in spite of forecasting errors. The proposed method builds on a chance-constrained multi-period AC OPF formulation, where probabilistic constraints are utilized to enforce voltage regulation with a prescribed probability. To enable a computationally affordable solution approach, a convex reformulation of the OPF task is obtained by resorting to i) pertinent linear approximations of the power flow equations, and ii) convex approximations of the chance constraints. Particularly, the approximate chance constraints provide conservative boundsmore » that hold for arbitrary distributions of the forecasting errors. An adaptive optimization strategy is then obtained by embedding the proposed OPF task into a model predictive control framework.« less

Wind and solar resource data sets: Wind and solar resource data sets

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

Clifton, Andrew; Hodge, Bri-Mathias; Draxl, Caroline

The range of resource data sets spans from static cartography showing the mean annual wind speed or solar irradiance across a region to high temporal and high spatial resolution products that provide detailed information at a potential wind or solar energy facility. These data sets are used to support continental-scale, national, or regional renewable energy development; facilitate prospecting by developers; and enable grid integration studies. This review first provides an introduction to the wind and solar resource data sets, then provides an overview of the common methods used for their creation and validation. A brief history of wind and solarmore » resource data sets is then presented, followed by areas for future research.« less

Alternative Shapes and Shaping Techniques for Enhanced Transformer Ratios in Beam Driven Techniques

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

Lemery, F.; Piot, P.

The transformer ration of collinear beam-driven techniques can be significantly improved by shaping the current profile of the drive bunch. To date, several current shapes have been proposed to increase the transformer ratio and produce quasi-uniform energy loss within the drive bunch. Some of these tailoring techniques are possible as a results of recent beam-dynamics advances, e.g., transverse-to-longitudinal emittance exchanger. In ths paper, we propose an alternative class of longitudinal shapes that enable high transformer ratio and uniform energy loss across the drive bunch. We also suggest a simple method based on photocathode-laser shaping and passive shaping in wakefield structuremore » to realize shape close to the theoretically optimized current profiles.« less

Modelling and control algorithms of the cross conveyors line with multiengine variable speed drives

NASA Astrophysics Data System (ADS)

Cheremushkina, M. S.; Baburin, S. V.

2017-02-01

The paper deals with the actual problem of developing the control algorithm that meets the technical requirements of the mine belt conveyors, and enables energy and resource savings taking into account a random sort of traffic. The most effective method of solution of these tasks is the construction of control systems with the use of variable speed drives for asynchronous motors. The authors designed the mathematical model of the system ‘variable speed multiengine drive - conveyor - control system of conveyors’ that takes into account the dynamic processes occurring in the elements of the transport system, provides an assessment of the energy efficiency of application the developed algorithms, which allows one to reduce the dynamic overload in the belt to 15-20%.

Method for Prediction of the Power Output from Photovoltaic Power Plant under Actual Operating Conditions

NASA Astrophysics Data System (ADS)

Obukhov, S. G.; Plotnikov, I. A.; Surzhikova, O. A.; Savkin, K. D.

2017-04-01

Solar photovoltaic technology is one of the most rapidly growing renewable sources of electricity that has practical application in various fields of human activity due to its high availability, huge potential and environmental compatibility. The original simulation model of the photovoltaic power plant has been developed to simulate and investigate the plant operating modes under actual operating conditions. The proposed model considers the impact of the external climatic factors on the solar panel energy characteristics that improves accuracy in the power output prediction. The data obtained through the photovoltaic power plant operation simulation enable a well-reasoned choice of the required capacity for storage devices and determination of the rational algorithms to control the energy complex.

Facile synthesis of Mesoporouscobalt Hexacyanoferrate Nanocubes for High-Performance Supercapacitors

PubMed Central

2017-01-01

Mesoporous cobalt hexacyanoferrate nanocubes (meso–CoHCF) were prepared for the first time through a facile sacrificial template method. The CoHCF mesostructures possess a high specific surface area of 548.5 m2·g−1 and a large amount of mesopores, which enable fast mass transport of electrolyte and abundant energy storage sites. When evaluated as supercapacitor materials, the meso–CoHCF materials exhibit a high specific capacitance of 285 F·g−1, good rate capability and long cycle life with capacitance retention of 92.9% after 3000 cycles in Na2SO4 aqueous electrolyte. The excellent electrochemical properties demonstrate the rational preparation of mesoporous prussian blue and its analogues for energy storage applications. PMID:28825671

Integrating the Technology Acceptance Model and Diffusion of Innovation: Factors Promoting Interest in Energy Efficient and Renewable Energy Technologies at Military Installations, Federal Facilities and Land-Grant Universities

ERIC Educational Resources Information Center

Dudik, C. E. Jane

2017-01-01

Energy managers are tasked with identifying energy savings opportunities and promoting energy independence. Energy-efficient (EE) and renewable-energy (RE) technology demonstrations enable energy managers to evaluate new energy technologies and adopt those that appear most effective. This study examined whether energy technology demonstrations…

Nanoplasmon-enabled macroscopic thermal management

PubMed Central

Jonsson, Gustav Edman; Miljkovic, Vladimir; Dmitriev, Alexandre

2014-01-01

In numerous applications of energy harvesting via transformation of light into heat the focus recently shifted towards highly absorptive nanoplasmonic materials. It is currently established that noble metals-based absorptive plasmonic platforms deliver significant light-capturing capability and can be viewed as super-absorbers of optical radiation. Naturally, approaches to the direct experimental probing of macroscopic temperature increase resulting from these absorbers are welcomed. Here we derive a general quantitative method of characterizing heat-generating properties of optically absorptive layers via macroscopic thermal imaging. We further monitor macroscopic areas that are homogeneously heated by several degrees with nanostructures that occupy a mere 8% of the surface, leaving it essentially transparent and evidencing significant heat generation capability of nanoplasmon-enabled light capture. This has a direct bearing to a large number of applications where thermal management is crucial. PMID:24870613

Hydrogen-enabled microstructure and fatigue strength engineering of titanium alloys

NASA Astrophysics Data System (ADS)

Paramore, James D.; Fang, Zhigang Zak; Dunstan, Matthew; Sun, Pei; Butler, Brady G.

2017-02-01

Traditionally, titanium alloys with satisfactory mechanical properties can only be produced via energy-intensive and costly wrought processes, while titanium alloys produced using low-cost powder metallurgy methods consistently result in inferior mechanical properties, especially low fatigue strength. Herein, we demonstrate a new microstructural engineering approach for producing low-cost titanium alloys with exceptional fatigue strength via the hydrogen sintering and phase transformation (HSPT) process. The high fatigue strength presented in this work is achieved by creating wrought-like microstructures without resorting to wrought processing. This is accomplished by generating an ultrafine-grained as-sintered microstructure through hydrogen-enabled phase transformations, facilitating the subsequent creation of fatigue-resistant microstructures via simple heat treatments. The exceptional strength, ductility, and fatigue performance reported in this paper are a breakthrough in the field of low-cost titanium processing.

Hydrogen-enabled microstructure and fatigue strength engineering of titanium alloys

DOE PAGES

Paramore, James D.; Fang, Zhigang Zak; Dunstan, Matthew; ...

2017-02-01

Traditionally, titanium alloys with satisfactory mechanical properties can only be produced via energy-intensive and costly wrought processes, while titanium alloys produced using low-cost powder metallurgy methods consistently result in inferior mechanical properties, especially low fatigue strength. Herein, we demonstrate a new microstructural engineering approach for producing low-cost titanium alloys with exceptional fatigue strength via the hydrogen sintering and phase transformation (HSPT) process. The high fatigue strength presented in this work is achieved by creating wroughtlike microstructures without resorting to wrought processing. This is accomplished by generating an ultrafine-grained as-sintered microstructure through hydrogen-enabled phase transformations, facilitating the subsequent creation of fatigue-resistantmore » microstructures via simple heat treatments. Finally, the exceptional strength, ductility, and fatigue performance reported in this paper are a breakthrough in the field of low-cost titanium processing.« less

Hydrogen-enabled microstructure and fatigue strength engineering of titanium alloys

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

Paramore, James D.; Fang, Zhigang Zak; Dunstan, Matthew

Traditionally, titanium alloys with satisfactory mechanical properties can only be produced via energy-intensive and costly wrought processes, while titanium alloys produced using low-cost powder metallurgy methods consistently result in inferior mechanical properties, especially low fatigue strength. Herein, we demonstrate a new microstructural engineering approach for producing low-cost titanium alloys with exceptional fatigue strength via the hydrogen sintering and phase transformation (HSPT) process. The high fatigue strength presented in this work is achieved by creating wroughtlike microstructures without resorting to wrought processing. This is accomplished by generating an ultrafine-grained as-sintered microstructure through hydrogen-enabled phase transformations, facilitating the subsequent creation of fatigue-resistantmore » microstructures via simple heat treatments. Finally, the exceptional strength, ductility, and fatigue performance reported in this paper are a breakthrough in the field of low-cost titanium processing.« less

Hydrogen-enabled microstructure and fatigue strength engineering of titanium alloys

PubMed Central

Paramore, James D.; Fang, Zhigang Zak; Dunstan, Matthew; Sun, Pei; Butler, Brady G.

2017-01-01

Traditionally, titanium alloys with satisfactory mechanical properties can only be produced via energy-intensive and costly wrought processes, while titanium alloys produced using low-cost powder metallurgy methods consistently result in inferior mechanical properties, especially low fatigue strength. Herein, we demonstrate a new microstructural engineering approach for producing low-cost titanium alloys with exceptional fatigue strength via the hydrogen sintering and phase transformation (HSPT) process. The high fatigue strength presented in this work is achieved by creating wrought-like microstructures without resorting to wrought processing. This is accomplished by generating an ultrafine-grained as-sintered microstructure through hydrogen-enabled phase transformations, facilitating the subsequent creation of fatigue-resistant microstructures via simple heat treatments. The exceptional strength, ductility, and fatigue performance reported in this paper are a breakthrough in the field of low-cost titanium processing. PMID:28145527

Attosecond Delays in Molecular Photoionization.

PubMed

Huppert, Martin; Jordan, Inga; Baykusheva, Denitsa; von Conta, Aaron; Wörner, Hans Jakob

2016-08-26

We report measurements of energy-dependent photoionization delays between the two outermost valence shells of N_{2}O and H_{2}O. The combination of single-shot signal referencing with the use of different metal foils to filter the attosecond pulse train enables us to extract delays from congested spectra. Remarkably large delays up to 160 as are observed in N_{2}O, whereas the delays in H_{2}O are all smaller than 50 as in the photon-energy range of 20-40 eV. These results are interpreted by developing a theory of molecular photoionization delays. The long delays measured in N_{2}O are shown to reflect the population of molecular shape resonances that trap the photoelectron for a duration of up to ∼110 as. The unstructured continua of H_{2}O result in much smaller delays at the same photon energies. Our experimental and theoretical methods make the study of molecular attosecond photoionization dynamics accessible.

Nomogram Method as Means for Resource Potential Efficiency Predicative Aid of Petrothermal Energy

NASA Astrophysics Data System (ADS)

Gabdrakhmanova, K. F.; Izmailova, G. R.; Larin, P. A.; Vasilyeva, E. R.; Madjidov, M. A.; Marupov, S. R.

2018-05-01

The article describes the innovative approach when predicting the resource potential efficiency of petrothermal energy. Various geothermal gradients representative of Bashkortostan and Tatarstan republics regions were considered. With the help of nomograms, the authors analysed fluid temperature dependency graphs at the outlet and the thermal power versus fluid velocity along the wellbore. From the family of graphs plotted by us, velocities corresponding to specific temperature were found. Then, according to thermal power versus velocity curve, power levels corresponding to these velocities relative to the selected fluid temperature were found. On the basis of two dependencies obtained, nomograms were plotted. The result of determining the petrothermal energy production efficiency is a family of isocline lines that enables one to select the optimum temperature and injection rate to obtain the required amount of heat for a particular depth and geothermal gradient.

New measurement of inclusive deep inelastic scattering cross sections at HERA

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

Picuric, Ivana

2016-03-25

A combined measurement is presented of all inclusive deep inelastic cross sections measured by the H1 and ZEUS collaborations in neutral and charged current unpolarised e{sup ±}p scattering at HERA. The H1 and ZEUS collaborations collected total integrated luminosities of approximately 500 pb{sup −1} each, divided about equally between e{sup +}p and e{sup −}p scattering. They include data taken at electron (positron) beam energy of 27.5 GeV and proton beam energies of 920, 820, 575 and 460 GeV corresponding to centre-of-mass energy of 320, 300, 251 and 225 GeV respectively. This enabled the two collaborations to explore a large phasemore » space in Bjorken x and negative four-momentum-transfer squared, Q{sup 2}. The combination method takes the correlations of the systematic uncertainties into account, resulting in improved accuracy.« less

56Fe capture cross section experiments at the RPI LINAC Center

NASA Astrophysics Data System (ADS)

McDermott, Brian; Blain, Ezekiel; Thompson, Nicholas; Weltz, Adam; Youmans, Amanda; Danon, Yaron; Barry, Devin; Block, Robert; Daskalakis, Adam; Epping, Brian; Leinweber, Gregory; Rapp, Michael

2017-09-01

A new array of C6D6 detectors installed at the RPI LINAC Center has enabled the capability to measure neutron capture cross sections above the 847 keV inelastic scattering threshold of 56Fe through the use of digital post-processing filters and pulse-integral discriminators, without sacrificing the statistical quality of data at lower incident neutron energies where such filtering is unnecessary. The C6D6 detectors were used to perform time-of-flight capture cross section measurements on a sample 99.87% enriched iron-56. The total-energy method, combined with the pulse height weighting technique, were then applied to the raw data to determine the energy-dependent capture yield. Above the inelastic threshold, the data were analyzed with a pulse-integral filter to reveal the capture signal, extending the the full data set to 2 MeV.

Emergence of highly transparent photovoltaics for distributed applications

NASA Astrophysics Data System (ADS)

Traverse, Christopher J.; Pandey, Richa; Barr, Miles C.; Lunt, Richard R.

2017-11-01

Solar energy offers a viable solution to our growing energy need. While adoption of conventional photovoltaics on rooftops and in solar farms has grown rapidly in the last decade, there is still plenty of opportunity for expansion. See-through solar technologies with partial light transmission developed over the past 30 years have initiated methods of integration not possible with conventional modules. The large-scale deployment necessary to offset global energy consumption could be further accelerated by developing fully invisible solar cells that selectively absorb ultraviolet and near-infrared light, allowing many of the surfaces of our built environment to be turned into solar harvesting arrays without impacting the function or aesthetics. Here, we review recent advances in photovoltaics with varying degrees of visible light transparency. We discuss the figures of merit necessary to characterize transparent photovoltaics, and outline the requirements to enable their widespread adoption in buildings, windows, electronic device displays, and automobiles.

Diatomite-Templated Synthesis of Freestanding 3D Graphdiyne for Energy Storage and Catalysis Application.

PubMed

Li, Jiaqiang; Xu, Jing; Xie, Ziqian; Gao, Xin; Zhou, Jingyuan; Xiong, Yan; Chen, Changguo; Zhang, Jin; Liu, Zhongfan

2018-05-01

Graphdiyne (GDY), a new kind of two-dimensional (2D) carbon allotropes, has extraordinary electrical, mechanical, and optical properties, leading to advanced applications in the fields of energy storage, photocatalysis, electrochemical catalysis, and sensors. However, almost all reported methods require metallic copper as a substrate, which severely limits their large-scale application because of the high cost and low specific surface area (SSA) of copper substrate. Here, freestanding three-dimensional GDY (3DGDY) is successfully prepared using naturally abundant and inexpensive diatomite as template. In addition to the intrinsic properties of GDY, the fabricated 3DGDY exhibits a porous structure and high SSA that enable it to be directly used as a lithium-ion battery anode material and a 3D scaffold to create Rh@3DGDY composites, which would hold great potential applications in energy storage and catalysts, respectively. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Representing Energy. II. Energy Tracking Representations

ERIC Educational Resources Information Center

Scherr, Rachel E.; Close, Hunter G.; Close, Eleanor W.; Vokos, Stamatis

2012-01-01

The Energy Project at Seattle Pacific University has developed representations that embody the substance metaphor and support learners in conserving and tracking energy as it flows from object to object and changes form. Such representations enable detailed modeling of energy dynamics in complex physical processes. We assess student learning by…

Tertiary structure-based analysis of microRNA–target interactions

PubMed Central

Gan, Hin Hark; Gunsalus, Kristin C.

2013-01-01

Current computational analysis of microRNA interactions is based largely on primary and secondary structure analysis. Computationally efficient tertiary structure-based methods are needed to enable more realistic modeling of the molecular interactions underlying miRNA-mediated translational repression. We incorporate algorithms for predicting duplex RNA structures, ionic strength effects, duplex entropy and free energy, and docking of duplex–Argonaute protein complexes into a pipeline to model and predict miRNA–target duplex binding energies. To ensure modeling accuracy and computational efficiency, we use an all-atom description of RNA and a continuum description of ionic interactions using the Poisson–Boltzmann equation. Our method predicts the conformations of two constructs of Caenorhabditis elegans let-7 miRNA–target duplexes to an accuracy of ∼3.8 Å root mean square distance of their NMR structures. We also show that the computed duplex formation enthalpies, entropies, and free energies for eight miRNA–target duplexes agree with titration calorimetry data. Analysis of duplex–Argonaute docking shows that structural distortions arising from single-base-pair mismatches in the seed region influence the activity of the complex by destabilizing both duplex hybridization and its association with Argonaute. Collectively, these results demonstrate that tertiary structure-based modeling of miRNA interactions can reveal structural mechanisms not accessible with current secondary structure-based methods. PMID:23417009

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

PubMed Central

Jung, Han Sae; Tsai, Hsin-Zon; Wong, Dillon; Germany, Chad; Kahn, Salman; Kim, Youngkyou; Aikawa, Andrew S.; Desai, Dhruv K.; Rodgers, Griffin F.; Bradley, Aaron J.; Velasco, Jairo; Watanabe, Kenji; Taniguchi, Takashi; Wang, Feng; Zettl, Alex; Crommie, Michael F.

2015-01-01

Owing to its relativistic low-energy charge carriers, the interaction between graphene and various impurities leads to a wealth of new physics and degrees of freedom to control electronic devices. In particular, the behavior of graphene’s charge carriers in response to potentials from charged Coulomb impurities is predicted to differ significantly from that of most materials. Scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) can provide detailed information on both the spatial and energy dependence of graphene's electronic structure in the presence of a charged impurity. The design of a hybrid impurity-graphene device, fabricated using controlled deposition of impurities onto a back-gated graphene surface, has enabled several novel methods for controllably tuning graphene’s electronic properties.1-8 Electrostatic gating enables control of the charge carrier density in graphene and the ability to reversibly tune the charge2 and/or molecular5 states of an impurity. This paper outlines the process of fabricating a gate-tunable graphene device decorated with individual Coulomb impurities for combined STM/STS studies.2-5 These studies provide valuable insights into the underlying physics, as well as signposts for designing hybrid graphene devices. PMID:26273961

Plasma processes in the preparation of lithium-ion battery electrodes and separators

NASA Astrophysics Data System (ADS)

Nava-Avendaño, J.; Veilleux, J.

2017-04-01

Lithium-ion batteries (LIBs) are the energy storage devices that dominate the portable electronic market. They are now also considered and used for electric vehicles and are foreseen to enable the smart grid. Preparing batteries with high energy and power densities, elevated cycleability and improved safety could be achieved by controlling the microstructure of the electrode materials and the interaction they have with the electrolyte over the working potential window. Selecting appropriate precursors, reducing the preparation steps and selecting more efficient synthesis methods could also significantly reduce the costs of LIB components. Implementing plasma technologies can represent a high capital investment, but the versatility of the technologies allows the preparation of powdered nanoparticles with different morphologies, as well as with carbon and metal oxide coatings. Plasma technologies can also enable the preparation of binder-free thin films and coatings for LIB electrodes, and the treatment of polymeric membranes to be used as separators. This review paper aims at highlighting the different thermal and non-thermal plasma technologies recently used to synthesize coated and non-coated active materials for LIB cathodes and anodes, and to modify the surface of separators.

PROCAL: A Set of 40 Peptide Standards for Retention Time Indexing, Column Performance Monitoring, and Collision Energy Calibration.

PubMed

Zolg, Daniel Paul; Wilhelm, Mathias; Yu, Peng; Knaute, Tobias; Zerweck, Johannes; Wenschuh, Holger; Reimer, Ulf; Schnatbaum, Karsten; Kuster, Bernhard

2017-11-01

Beyond specific applications, such as the relative or absolute quantification of peptides in targeted proteomic experiments, synthetic spike-in peptides are not yet systematically used as internal standards in bottom-up proteomics. A number of retention time standards have been reported that enable chromatographic aligning of multiple LC-MS/MS experiments. However, only few peptides are typically included in such sets limiting the analytical parameters that can be monitored. Here, we describe PROCAL (ProteomeTools Calibration Standard), a set of 40 synthetic peptides that span the entire hydrophobicity range of tryptic digests, enabling not only accurate determination of retention time indices but also monitoring of chromatographic separation performance over time. The fragmentation characteristics of the peptides can also be used to calibrate and compare collision energies between mass spectrometers. The sequences of all selected peptides do not occur in any natural protein, thus eliminating the need for stable isotope labeling. We anticipate that this set of peptides will be useful for multiple purposes in individual laboratories but also aiding the transfer of data acquisition and analysis methods between laboratories, notably the use of spectral libraries. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Online Monitoring To Enable Improved Diagnostics, Prognostics and Maintenance

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

Bond, Leonard J.

2011-08-31

Only time will tell what the implications of the Fukushima incident will be. Discussions are on-going with regard to continued operation and life extension of the existing fleet, new build, and the wider policy issues including technologies needed to address spent fuel storage and ensure energy security, and the related desires to provide sustainable energy systems while at the same time limiting greenhouse gas emissions. The science base for advanced diagnostics and prognostics to support its use in nuclear power plants (NPPs) for active components (pumps, valves etc) has been demonstrated. A challenge is enabling adaption of these technologies formore » NPP deployment and the validation of the data from these technologies. Advanced diagnostics, monitoring and prognostics applied to passive structures, which in the USA context of longer term operation is up to 80 years, are being researched. Early laboratory work is demonstrating the potential for these methods, although technical challenges remain. It can be expected that there will be an increased need for and use of on-line monitoring for a wide range of both active and passive systems in all types of nuclear power plants.« less

Mission-directed path planning for planetary rover exploration

NASA Astrophysics Data System (ADS)

Tompkins, Paul

2005-07-01

Robotic rovers uniquely benefit planetary exploration---they enable regional exploration with the precision of in-situ measurements, a combination impossible from an orbiting spacecraft or fixed lander. Mission planning for planetary rover exploration currently utilizes sophisticated software for activity planning and scheduling, but simplified path planning and execution approaches tailored for localized operations to individual targets. This approach is insufficient for the investigation of multiple, regionally distributed targets in a single command cycle. Path planning tailored for this task must consider the impact of large scale terrain on power, speed and regional access; the effect of route timing on resource availability; the limitations of finite resource capacity and other operational constraints on vehicle range and timing; and the mutual influence between traverses and upstream and downstream stationary activities. Encapsulating this reasoning in an efficient autonomous planner would allow a rover to continue operating rationally despite significant deviations from an initial plan. This research presents mission-directed path planning that enables an autonomous, strategic reasoning capability for robotic explorers. Planning operates in a space of position, time and energy. Unlike previous hierarchical approaches, it treats these dimensions simultaneously to enable globally-optimal solutions. The approach calls on a near incremental search algorithm designed for planning and re-planning under global constraints, in spaces of higher than two dimensions. Solutions under this method specify routes that avoid terrain obstacles, optimize the collection and use of rechargable energy, satisfy local and global mission constraints, and account for the time and energy of interleaved mission activities. Furthermore, the approach efficiently re-plans in response to updates in vehicle state and world models, and is well suited to online operation aboard a robot. Simulations exhibit that the new methodology succeeds where conventional path planners would fail. Three planetary-relevant field experiments demonstrate the power of mission-directed path planning in directing actual exploration robots. Offline mission-directed planning sustained a solar-powered rover in a 24-hour sun-synchronous traverse. Online planning and re-planning enabled full navigational autonomy of over 1 kilometer, and supported the execution of science activities distributed over hundreds of meters.

Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

PubMed

Toure, Oumar; Dussap, Claude-Gilles

2016-08-01

Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures. Copyright © 2016 Elsevier Ltd. All rights reserved.

H2@Scale Workshop Report

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

Pivovar, Bryan

2017-03-31

Final report from the H2@Scale Workshop held November 16-17, 2016, at the National Renewable Energy Laboratory in Golden, Colorado. The U.S. Department of Energy's National Renewable Energy Laboratory hosted a technology workshop to identify the current barriers and research needs of the H2@Scale concept. H2@Scale is a concept regarding the potential for wide-scale impact of hydrogen produced from diverse domestic resources to enhance U.S. energy security and enable growth of innovative technologies and domestic industries. Feedback received from a diverse set of stakeholders at the workshop will guide the development of an H2@Scale roadmap for research, development, and early stagemore » demonstration activities that can enable hydrogen as an energy carrier at a national scale.« less

Transaction-Based Building Controls Framework, Volume 1: Reference Guide

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

Somasundaram, Sriram; Pratt, Robert G.; Akyol, Bora A.

This document proposes a framework concept to achieve the objectives of raising buildings’ efficiency and energy savings potential benefitting building owners and operators. We call it a transaction-based framework, wherein mutually-beneficial and cost-effective market-based transactions can be enabled between multiple players across different domains. Transaction-based building controls are one part of the transactional energy framework. While these controls realize benefits by enabling automatic, market-based intra-building efficiency optimizations, the transactional energy framework provides similar benefits using the same market -based structure, yet on a larger scale and beyond just buildings, to the society at large.

Rapid and semi-analytical design and simulation of a toroidal magnet made with YBCO and MgB 2 superconductors

DOE PAGES

Dimitrov, I. K.; Zhang, X.; Solovyov, V. F.; ...

2015-07-07

Recent advances in second-generation (YBCO) high-temperature superconducting wire could potentially enable the design of super high performance energy storage devices that combine the high energy density of chemical storage with the high power of superconducting magnetic storage. However, the high aspect ratio and the considerable filament size of these wires require the concomitant development of dedicated optimization methods that account for the critical current density in type-II superconductors. In this study, we report on the novel application and results of a CPU-efficient semianalytical computer code based on the Radia 3-D magnetostatics software package. Our algorithm is used to simulate andmore » optimize the energy density of a superconducting magnetic energy storage device model, based on design constraints, such as overall size and number of coils. The rapid performance of the code is pivoted on analytical calculations of the magnetic field based on an efficient implementation of the Biot-Savart law for a large variety of 3-D “base” geometries in the Radia package. The significantly reduced CPU time and simple data input in conjunction with the consideration of realistic input variables, such as material-specific, temperature, and magnetic-field-dependent critical current densities, have enabled the Radia-based algorithm to outperform finite-element approaches in CPU time at the same accuracy levels. Comparative simulations of MgB 2 and YBCO-based devices are performed at 4.2 K, in order to ascertain the realistic efficiency of the design configurations.« less

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.

Facile and generalized encapsulations of inorganic nanocrystals with nitrogen-doped carbonaceous coating for multifunctionality

NASA Astrophysics Data System (ADS)

Yang, Yong; Zhang, Jingchao; Wang, Shitong; Xu, Xiaobin; Zhang, Zhicheng; Wang, Pengpeng; Tang, Zilong; Wang, Xun

2015-02-01

A simple strategy toward versatile encapsulations of inorganic nanocrystals, through a green hydrothermal treatment of commercial polyurethane sponge, was developed. This approach enables us to realize a general method to form a surface-adherent, N-doped coating with a controllable thickness for well-defined structures. These composites exhibit active properties in optical applications and energy storage. For example, N-doped carbon encapsulated Fe2O3 nanoboxes show a very high discharge capacity and outstanding cyclability, and the capacity still remained at 1086 mA h g-1 at a current density of 400 mA g-1 after 200 cycles. Our results described here provide a simple surface coating technique to design various functional nanostructures.A simple strategy toward versatile encapsulations of inorganic nanocrystals, through a green hydrothermal treatment of commercial polyurethane sponge, was developed. This approach enables us to realize a general method to form a surface-adherent, N-doped coating with a controllable thickness for well-defined structures. These composites exhibit active properties in optical applications and energy storage. For example, N-doped carbon encapsulated Fe2O3 nanoboxes show a very high discharge capacity and outstanding cyclability, and the capacity still remained at 1086 mA h g-1 at a current density of 400 mA g-1 after 200 cycles. Our results described here provide a simple surface coating technique to design various functional nanostructures. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07181f

Measuring fluxes of trace gases and energy between ecosystems and the atmosphere - the state and future of the eddy covariance method.

PubMed

Baldocchi, Dennis

2014-12-01

The application of the eddy covariance flux method to measure fluxes of trace gas and energy between ecosystems and the atmosphere has exploded over the past 25 years. This opinion paper provides a perspective on the contributions and future opportunities of the eddy covariance method. First, the paper discusses the pros and cons of this method relative to other methods used to measure the exchange of trace gases between ecosystems and the atmosphere. Second, it discusses how the use of eddy covariance method has grown and evolved. Today, more than 400 flux measurement sites are operating world-wide and the duration of the time series exceed a decade at dozens of sites. Networks of tower sites now enable scientists to ask scientific questions related to climatic and ecological gradients, disturbance, changes in land use, and management. The paper ends with discussions on where the field of flux measurement is heading. Topics discussed include role of open access data sharing and data mining, in this new era of big data, and opportunities new sensors that measure a variety of trace gases, like volatile organic carbon compounds, methane and nitrous oxide, and aerosols, may yield. © 2014 John Wiley & Sons Ltd.

Writable electrochemical energy source based on graphene oxide

PubMed Central

Wei, Di

2015-01-01

Graphene oxide (GO) was mainly used as raw material for various types of reduced graphene oxide (rGO) as a cost effective method to make graphene like materials. However, applications of its own unique properties such as extraordinary proton conductivity and super-permeability to water were overlooked. Here GO based battery-like planar energy source was demonstrated on arbitrary insulating substrate (e.g. polymer sheet/paper) by coating PEDOT, GO ink and rGO on Ag charge collectors. Energy from such GO battery depends on its length and one unit cell with length of 0.5 cm can generate energy capacity of 30 Ah/L with voltage up to 0.7 V when room temperature ionic liquid (RTIL) is added. With power density up to 0.4 W/cm3 and energy density of 4 Wh/L, GO battery was demonstrated to drive an electrochromic device. This work is the first attempt to generate decent energy using the fast transported water molecules inside GO. It provides very safe energy source that enables new applications otherwise traditional battery technology can not make including building a foldable energy source on paper and platform for futuristic wearable electronics. A disposable energy source made of GO was also written on a plastic glove to demonstrate wearability. PMID:26462557

Efficient Power-Transfer Capability Analysis of the TET System Using the Equivalent Small Parameter Method.

PubMed

Yanzhen Wu; Hu, A P; Budgett, D; Malpas, S C; Dissanayake, T

2011-06-01

Transcutaneous energy transfer (TET) enables the transfer of power across the skin without direct electrical connection. It is a mechanism for powering implantable devices for the lifetime of a patient. For maximum power transfer, it is essential that TET systems be resonant on both the primary and secondary sides, which requires considerable design effort. Consequently, a strong need exists for an efficient method to aid the design process. This paper presents an analytical technique appropriate to analyze complex TET systems. The system's steady-state solution in closed form with sufficient accuracy is obtained by employing the proposed equivalent small parameter method. It is shown that power-transfer capability can be correctly predicted without tedious iterative simulations or practical measurements. Furthermore, for TET systems utilizing a current-fed push-pull soft switching resonant converter, it is found that the maximum energy transfer does not occur when the primary and secondary resonant tanks are "tuned" to the nominal resonant frequency. An optimal turning point exists, corresponding to the system's maximum power-transfer capability when optimal tuning capacitors are applied.

Tight-binding analysis of Si and GaAs ultrathin bodies with subatomic wave-function resolution

NASA Astrophysics Data System (ADS)

Tan, Yaohua P.; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

2015-08-01

Empirical tight-binding (ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations based on existing parameters lead to unphysical results in ultrasmall structures like the As-terminated GaAs ultrathin bodies (UTBs). In this work, it is shown that more transferable ETB parameters with a short interaction range can be obtained by a process of mapping ab initio bands and wave functions to ETB models. This process enables the calibration of not only the ETB energy bands but also the ETB wave functions with corresponding ab initio calculations. Based on the mapping process, ETB models of Si and GaAs are parameterized with respect to hybrid functional calculations. Highly localized ETB basis functions are obtained. Both the ETB energy bands and wave functions with subatomic resolution of UTBs show good agreement with the corresponding hybrid functional calculations. The ETB methods can then be used to explain realistically extended devices in nonequilibrium that cannot be tackled with ab initio methods.

Improvement of coda phase detectability and reconstruction of global seismic data using frequency-wavenumber methods

NASA Astrophysics Data System (ADS)

Schneider, Simon; Thomas, Christine; Dokht, Ramin M. H.; Gu, Yu Jeffrey; Chen, Yunfeng

2018-02-01

Due to uneven earthquake source and receiver distributions, our abilities to isolate weak signals from interfering phases and reconstruct missing data are fundamental to improving the resolution of seismic imaging techniques. In this study, we introduce a modified frequency-wavenumber (fk) domain based approach using a `Projection Onto Convex Sets' (POCS) algorithm. POCS takes advantage of the sparsity of the dominating energies of phase arrivals in the fk domain, which enables an effective detection and reconstruction of the weak seismic signals. Moreover, our algorithm utilizes the 2-D Fourier transform to perform noise removal, interpolation and weak-phase extraction. To improve the directional resolution of the reconstructed data, we introduce a band-stop 2-D Fourier filter to remove the energy of unwanted, interfering phases in the fk domain, which significantly increases the robustness of the signal of interest. The effectiveness and benefits of this method are clearly demonstrated using both simulated and actual broadband recordings of PP precursors from an array located in Tanzania. When used properly, this method could significantly enhance the resolution of weak crust and mantle seismic phases.

CH PLIF and PIV implementation using C-X (0,0) and intra-vibrational band filtered detection

NASA Astrophysics Data System (ADS)

Hammack, Stephen D.; Skiba, Aaron W.; Lee, Tonghun; Carter, Campbell D.

2018-02-01

This study demonstrates advancement in a low-pulse energy methylidyne (CH) planar laser-induced fluorescence (PLIF) method that facilitates its application alongside flows seeded for particle image velocimetry (PIV) or other particle scattering based methods, as well as in high scattering environments. The C-X (0,0) R-branch excitation and filtered detection are carefully selected such that the laser line frequency is heavily attenuated by an edge filter while allowing transmission of most of the (0,0) band fluorescence. There are strong OH A-X (0,0) lines in the vicinity, but they can be avoided or utilized through dye laser tuning. As a demonstration of efficacy, PIV is performed simultaneously with the PLIF imaging. Using the edge filter, particle scattering signal is reduced to sub-fluorescence levels, allowing for flame-front analysis. This achievement enables flame-front tracking at high repetition rates (due to the low-pulse energy required) in combination with a scattering method such as PIV or use in high scattering environments such as enclosed combustors or near burner surfaces.

Understanding limiting factors in thick electrode performance as applied to high energy density Li-ion batteries

DOE PAGES

Du, Zhijia; Wood, David L.; Daniel, Claus; ...

2017-02-09

We present that increasing electrode thickness, thus increasing the volume ratio of active materials, is one effective method to enable the development of high energy density Li-ion batteries. In this study, an energy density versus power density optimization of LiNi 0.8Co 0.15Al 0.05O 2 (NCA)/graphite cell stack was conducted via mathematical modeling. The energy density was found to have a maximum point versus electrode thickness (critical thickness) at given discharging C rates. The physics-based factors that limit the energy/power density of thick electrodes were found to be increased cell polarization and underutilization of active materials. The latter is affected bymore » Li-ion diffusion in active materials and Li-ion depletion in the electrolyte phase. Based on those findings, possible approaches were derived to surmount the limiting factors. Finally, the improvement of the energy–power relationship in an 18,650 cell was used to demonstrate how to optimize the thick electrode parameters in cell engineering.« less

A SOFTWARE TOOL TO COMPARE MEASURED AND SIMULATED BUILDING ENERGY PERFORMANCE DATA

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

Maile, Tobias; Bazjanac, Vladimir; O'Donnell, James

2011-11-01

Building energy performance is often inadequate when compared to design goals. To link design goals to actual operation one can compare measured with simulated energy performance data. Our previously developed comparison approach is the Energy Performance Comparison Methodology (EPCM), which enables the identification of performance problems based on a comparison of measured and simulated performance data. In context of this method, we developed a software tool that provides graphing and data processing capabilities of the two performance data sets. The software tool called SEE IT (Stanford Energy Efficiency Information Tool) eliminates the need for manual generation of data plots andmore » data reformatting. SEE IT makes the generation of time series, scatter and carpet plots independent of the source of data (measured or simulated) and provides a valuable tool for comparing measurements with simulation results. SEE IT also allows assigning data points on a predefined building object hierarchy and supports different versions of simulated performance data. This paper briefly introduces the EPCM, describes the SEE IT tool and illustrates its use in the context of a building case study.« less

Deployable System for Crash-Load Attenuation

NASA Technical Reports Server (NTRS)

Kellas, Sotiris; Jackson, Karen E.

2007-01-01

An externally deployable honeycomb structure is investigated with respect to crash energy management for light aircraft. The new concept utilizes an expandable honeycomb-like structure to absorb impact energy by crushing. Distinguished by flexible hinges between cell wall junctions that enable effortless deployment, the new energy absorber offers most of the desirable features of an external airbag system without the limitations of poor shear stability, system complexity, and timing sensitivity. Like conventional honeycomb, once expanded, the energy absorber is transformed into a crush efficient and stable cellular structure. Other advantages, afforded by the flexible hinge feature, include a variety of deployment options such as linear, radial, and/or hybrid deployment methods. Radial deployment is utilized when omnidirectional cushioning is required. Linear deployment offers better efficiency, which is preferred when the impact orientation is known in advance. Several energy absorbers utilizing different deployment modes could also be combined to optimize overall performance and/or improve system reliability as outlined in the paper. Results from a series of component and full scale demonstration tests are presented as well as typical deployment techniques and mechanisms. LS-DYNA analytical simulations of selected tests are also presented.

Improved Performance and Safety for High Energy Batteries Through Use of Hazard Anticipation and Capacity Prediction

NASA Technical Reports Server (NTRS)

Atwater, Terrill

1993-01-01

Prediction of the capacity remaining in used high rate, high energy batteries is important information to the user. Knowledge of the capacity remaining in used batteries results in better utilization. This translates into improved readiness and cost savings due to complete, efficient use. High rate batteries, due to their chemical nature, are highly sensitive to misuse (i.e., over discharge or very high rate discharge). Battery failure due to misuse or manufacturing defects could be disastrous. Since high rate, high energy batteries are expensive and energetic, a reliable method of predicting both failures and remaining energy has been actively sought. Due to concerns over safety, the behavior of lithium/sulphur dioxide cells at different temperatures and current drains was examined. The main thrust of this effort was to determine failure conditions for incorporation in hazard anticipation circuitry. In addition, capacity prediction formulas have been developed from test data. A process that performs continuous, real-time hazard anticipation and capacity prediction was developed. The introduction of this process into microchip technology will enable the production of reliable, safe, and efficient high energy batteries.

Ultrahigh 6D-brightness electron beams for the light sources of the next generation

NASA Astrophysics Data System (ADS)

Habib, Fahim; Manahan, Grace G.; Scherkl, Paul; Heinemann, Thomas; Sheng, Z. M.; Bruhwiler, D. L.; Cary, J. R.; Rosenzweig, J. B.; Hidding, Bernhard

2017-10-01

The plasma photocathode mechanism (aka Trojan Horse) enables a path towards electron beams with nm-level normalized emittance and kA range peak currents, hence ultrahigh 5D-brightness. This ultrahigh 5D-brightness beams hold great prospects to realize laboratory scale free-electron-lasers. However, the GV/m-accelerating gradient in plasma accelerators leads to substantial energy chirp and spread. The large energy spread is a major show-stopper towards key application such as the free-electron-laser. Here we present a novel method for energy chirp compensation which takes advantage of tailored beam loading due to a second ``escort'' bunch released via plasma photocathode. The escort bunch reverses the accelerating field locally at the trapping position of the ultrahigh 5D-brightness beam. This induces a counter-clockwise rotation within the longitudinal phase space and allows to compensate the chirp completely. Analytical scaling predicts energy spread values below 0.01 percentage level. Ultrahigh 5D-brightness combined with minimized energy spread opens a path towards witness beams with unprecedented ultrahigh 6D-brightness.

Neutron-neutron angular correlations in spontaneous fission of 252Cf and 240Pu

NASA Astrophysics Data System (ADS)

Verbeke, J. M.; Nakae, L. F.; Vogt, R.

2018-04-01

Background: Angular anisotropy has been observed between prompt neutrons emitted during the fission process. Such an anisotropy arises because the emitted neutrons are boosted along the direction of the parent fragment. Purpose: To measure the neutron-neutron angular correlations from the spontaneous fission of 252Cf and 240Pu oxide samples using a liquid scintillator array capable of pulse-shape discrimination. To compare these correlations to simulations combining the Monte Carlo radiation transport code MCNPX with the fission event generator FREYA. Method: Two different analysis methods were used to study the neutron-neutron correlations with varying energy thresholds. The first is based on setting a light output threshold while the second imposes a time-of-flight cutoff. The second method has the advantage of being truly detector independent. Results: The neutron-neutron correlation modeled by FREYA depends strongly on the sharing of the excitation energy between the two fragments. The measured asymmetry enabled us to adjust the FREYA parameter x in 240Pu, which controls the energy partition between the fragments and is so far inaccessible in other measurements. The 240Pu data in this analysis was the first available to quantify the energy partition for this isotope. The agreement between data and simulation is overall very good for 252Cf(sf ) and 240Pu(sf ) . Conclusions: The asymmetry in the measured neutron-neutron angular distributions can be predicted by FREYA. The shape of the correlation function depends on how the excitation energy is partitioned between the two fission fragments. Experimental data suggest that the lighter fragment is disproportionately excited.

Addition and Removal Energies via the In-Medium Similarity Renormalization Group Method

NASA Astrophysics Data System (ADS)

Yuan, Fei

The in-medium similarity renormalization group (IM-SRG) is an ab initio many-body method suitable for systems with moderate numbers of particles due to its polynomial scaling in computational cost. The formalism is highly flexible and admits a variety of modifications that extend its utility beyond the original goal of computing ground state energies of closed-shell systems. In this work, we present an extension of IM-SRG through quasidegenerate perturbation theory (QDPT) to compute addition and removal energies (single particle energies) near the Fermi level at low computational cost. This expands the range of systems that can be studied from closed-shell ones to nearby systems that differ by one particle. The method is applied to circular quantum dot systems and nuclei, and compared against other methods including equations-of-motion (EOM) IM-SRG and EOM coupled-cluster (CC) theory. The results are in good agreement for most cases. As part of this work, we present an open-source implementation of our flexible and easy-to-use J-scheme framework as well as the HF, IM-SRG, and QDPT codes built upon this framework. We include an overview of the overall structure, the implementation details, and strategies for maintaining high code quality and efficiency. Lastly, we also present a graphical application for manipulation of angular momentum coupling coefficients through a diagrammatic notation for angular momenta (Jucys diagrams). The tool enables rapid derivations of equations involving angular momentum coupling--such as in J-scheme--and significantly reduces the risk of human errors.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

DOE PAGES

Zhan, Cheng; Lian, Cheng; Zhang, Yu; ...

2017-04-24

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte-Carlo (MC) methods. In recent years, combining first-principles and classical simulations to investigate the carbon-based EDLCs has shed light on the importance of quantum capacitance in graphene-like 2D systems. More recently, the development of joint density functional theorymore » (JDFT) enables self-consistent electronic-structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.« less

A demand-centered, hybrid life-cycle methodology for city-scale greenhouse gas inventories.

PubMed

Ramaswami, Anu; Hillman, Tim; Janson, Bruce; Reiner, Mark; Thomas, Gregg

2008-09-01

Greenhouse gas (GHG) accounting for individual cities is confounded by spatial scale and boundary effects that impact the allocation of regional material and energy flows. This paper develops a demand-centered, hybrid life-cycle-based methodology for conducting city-scale GHG inventories that incorporates (1) spatial allocation of surface and airline travel across colocated cities in larger metropolitan regions, and, (2) life-cycle assessment (LCA) to quantify the embodied energy of key urban materials--food, water, fuel, and concrete. The hybrid methodology enables cities to separately report the GHG impact associated with direct end-use of energy by cities (consistent with EPA and IPCC methods), as well as the impact of extra-boundary activities such as air travel and production of key urban materials (consistent with Scope 3 protocols recommended by the World Resources Institute). Application of this hybrid methodology to Denver, Colorado, yielded a more holistic GHG inventory that approaches a GHG footprint computation, with consistency of inclusions across spatial scale as well as convergence of city-scale per capita GHG emissions (approximately 25 mt CO2e/person/year) with state and national data. The method is shown to have significant policy impacts, and also demonstrates the utility of benchmarks in understanding energy use in various city sectors.

Transmission Infrastructure | Energy Analysis | NREL

Science.gov Websites

aggregating geothermal with other complementary generating technologies, in renewable energy zones infrastructure planning and expansion to enable large-scale deployment of renewable energy in the future. Large Energy, FERC, NERC, and the regional entities, transmission providers, generating companies, utilities

Laboratories | Energy Systems Integration Facility | NREL

Science.gov Websites

laboratories to be safely divided into multiple test stand locations (or "capability hubs") to enable Fabrication Laboratory Energy Systems High-Pressure Test Laboratory Energy Systems Integration Laboratory Energy Systems Sensor Laboratory Fuel Cell Development and Test Laboratory High-Performance Computing

Optimum Aggregation and Control of Spatially Distributed Flexible Resources in Smart Grid

DOE PAGES

Bhattarai, Bishnu; Mendaza, Iker Diaz de Cerio; Myers, Kurt S.; ...

2017-03-24

This paper presents an algorithm to optimally aggregate spatially distributed flexible resources at strategic microgrid/smart-grid locations. The aggregation reduces a distribution network having thousands of nodes to an equivalent network with a few aggregated nodes, thereby enabling distribution system operators (DSOs) to make faster operational decisions. Moreover, the aggregation enables flexibility from small distributed flexible resources to be traded to different power and energy markets. A hierarchical control architecture comprising a combination of centralized and decentralized control approaches is proposed to practically deploy the aggregated flexibility. The proposed method serves as a great operational tool for DSOs to decide themore » exact amount of required flexibilities from different network section(s) for solving grid constraint violations. The effectiveness of the proposed method is demonstrated through simulation of three operational scenarios in a real low voltage distribution system having high penetrations of electric vehicles and heat pumps. Finally, the simulation results demonstrated that the aggregation helps DSOs not only in taking faster operational decisions, but also in effectively utilizing the available flexibility.« less

Optimum Aggregation and Control of Spatially Distributed Flexible Resources in Smart Grid

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

Bhattarai, Bishnu; Mendaza, Iker Diaz de Cerio; Myers, Kurt S.

This paper presents an algorithm to optimally aggregate spatially distributed flexible resources at strategic microgrid/smart-grid locations. The aggregation reduces a distribution network having thousands of nodes to an equivalent network with a few aggregated nodes, thereby enabling distribution system operators (DSOs) to make faster operational decisions. Moreover, the aggregation enables flexibility from small distributed flexible resources to be traded to different power and energy markets. A hierarchical control architecture comprising a combination of centralized and decentralized control approaches is proposed to practically deploy the aggregated flexibility. The proposed method serves as a great operational tool for DSOs to decide themore » exact amount of required flexibilities from different network section(s) for solving grid constraint violations. The effectiveness of the proposed method is demonstrated through simulation of three operational scenarios in a real low voltage distribution system having high penetrations of electric vehicles and heat pumps. Finally, the simulation results demonstrated that the aggregation helps DSOs not only in taking faster operational decisions, but also in effectively utilizing the available flexibility.« less

Novel isotopic N, N-Dimethyl Leucine (iDiLeu) Reagents Enable Absolute Quantification of Peptides and Proteins Using a Standard Curve Approach

NASA Astrophysics Data System (ADS)

Greer, Tyler; Lietz, Christopher B.; Xiang, Feng; Li, Lingjun

2015-01-01

Absolute quantification of protein targets using liquid chromatography-mass spectrometry (LC-MS) is a key component of candidate biomarker validation. One popular method combines multiple reaction monitoring (MRM) using a triple quadrupole instrument with stable isotope-labeled standards (SIS) for absolute quantification (AQUA). LC-MRM AQUA assays are sensitive and specific, but they are also expensive because of the cost of synthesizing stable isotope peptide standards. While the chemical modification approach using mass differential tags for relative and absolute quantification (mTRAQ) represents a more economical approach when quantifying large numbers of peptides, these reagents are costly and still suffer from lower throughput because only two concentration values per peptide can be obtained in a single LC-MS run. Here, we have developed and applied a set of five novel mass difference reagents, isotopic N, N-dimethyl leucine (iDiLeu). These labels contain an amine reactive group, triazine ester, are cost effective because of their synthetic simplicity, and have increased throughput compared with previous LC-MS quantification methods by allowing construction of a four-point standard curve in one run. iDiLeu-labeled peptides show remarkably similar retention time shifts, slightly lower energy thresholds for higher-energy collisional dissociation (HCD) fragmentation, and high quantification accuracy for trypsin-digested protein samples (median errors <15%). By spiking in an iDiLeu-labeled neuropeptide, allatostatin, into mouse urine matrix, two quantification methods are validated. The first uses one labeled peptide as an internal standard to normalize labeled peptide peak areas across runs (<19% error), whereas the second enables standard curve creation and analyte quantification in one run (<8% error).

Size-Dependent Optoelectronic Properties and Controlled Doping of Semiconductor Quantum Dots

NASA Astrophysics Data System (ADS)

Engel, Jesse Hart

Given a rapidly developing world, the need exists for inexpensive renewable energy alternatives to help avoid drastic climate change. Photovoltaics have the potential to fill the energy needs of the future, but significant cost decreases are necessary for widespread adoption. Semiconductor nanocrystals, also known as quantum dots, are a nascent technology with long term potential to enable inexpensive and high efficiency photovoltaics. When deposited as a film, quantum dots form unique nanocomposites whose electronic and optical properties can be broadly tuned through manipulation of their individual constituents. The contents of this thesis explore methods to understand and optimize the optoelectronic properties of PbSe quantum dot films for use in photovoltaic applications. Systematic optimization of photovoltaic performance is demonstrated as a function of nanocrystal size, establishing the potential for utilizing extreme quantum confinement to improve device energetics and alignment. Detailed investigations of the mechanisms of electrical transport are performed, revealing that electronic coupling in quantum dot films is significantly less than often assumed based on optical shifts. A method is proposed to employ extended regions of built-in electrical field, through controlled doping, to sidestep issues of poor transport. To this end, treatments with chemical redox agents are found to effect profound and reversible doping within nanocrystal films, sufficient to enable their use as chemical sensors, but lacking the precision required for optoelectronic applications. Finally, a novel doping method employing "redox buffers" is presented to enact precise, stable, and reversible charge-transfer doping in porous semiconductor films. An example of oxidatively doping PbSe quantum dot thin films is presented, and the future potential for redox buffers in photovoltaic applications is examined.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Introducing natural thermoplastic shellac to microfluidics: A green fabrication method for point-of-care devices

PubMed Central

Lausecker, R.; Badilita, V.; Wallrabe, U.

2016-01-01

We present a sustainable fabrication method for cheap point-of-care microfluidic systems, employing hot embossing of natural shellac as a key feature of an energy-efficient fabrication method that exclusively uses renewable materials as consumables. Shellac is a low-cost renewable biomaterial that features medium hydrophilicity (e.g., a water contact angle of ca. 73°) and a high chemical stability with respect to common solvents such as cyclohexane or toluene, rendering it an interesting candidate for low-cost microfluidics and a competitor to well-known systems such as paper-based or polydimethylsiloxane-based microfluidics. Moreover, its high replication accuracy for small features down to 30 μm lateral feature size and its ability to form smooth surfaces (surface roughness Ra = 29 nm) at low embossing temperatures (glass transition temperature Tg = 42.2 °C) enable energy-efficient hot embossing of microfluidic structures. Proof-of-concept for the implementation of shellac hot embossing as a green fabrication method for microfluidic systems is demonstrated through the successful fabrication of a microfluidic test setup and the assessment of its resource consumption. PMID:27478525

Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

McCurdy, C. William; Lucchese, Robert L.; Greenman, Loren

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).

First principles statistical mechanics of alloys and magnetism

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Khan, Suffian N.; Li, Ying Wai

Modern high performance computing resources are enabling the exploration of the statistical physics of phase spaces with increasing size and higher fidelity of the Hamiltonian of the systems. For selected systems, this now allows the combination of Density Functional based first principles calculations with classical Monte Carlo methods for parameter free, predictive thermodynamics of materials. We combine our locally selfconsistent real space multiple scattering method for solving the Kohn-Sham equation with Wang-Landau Monte-Carlo calculations (WL-LSMS). In the past we have applied this method to the calculation of Curie temperatures in magnetic materials. Here we will present direct calculations of the chemical order - disorder transitions in alloys. We present our calculated transition temperature for the chemical ordering in CuZn and the temperature dependence of the short-range order parameter and specific heat. Finally we will present the extension of the WL-LSMS method to magnetic alloys, thus allowing the investigation of the interplay of magnetism, structure and chemical order in ferrous alloys. This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and it used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Energy Systems Integration News | Energy Systems Integration Facility |

Science.gov Websites

the electric grid. These control systems will enable real-time coordination between distributed energy with real-time voltage and frequency control at the level of the home or distributed energy resource least for electricity. A real-time connection to weather forecasts and energy prices would allow the

Large Scale PEM Electrolysis to Enable Renewable Hydrogen Fuel Production

DTIC Science & Technology

2010-02-10

PEM Fuel Cell Anode + -Cathode e- e- e- e- Electric load...BOP system. • Enables new product launch (C- Series) Proton PEM cell stack for UK Vanguard subs 18UNCLASSIFIED: Dist A. Approved for public release...UNCLASSIFIED: Dist A. Approved for public release “Large Scale PEM Electrolysis to Enable Renewable Hydrogen Fuel Production” Alternative Energy

Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.

PubMed

Wells, David B; Bhattacharya, Swati; Carr, Rogan; Maffeo, Christopher; Ho, Anthony; Comer, Jeffrey; Aksimentiev, Aleksei

2012-01-01

Molecular dynamics (MD) simulations have become a standard method for the rational design and interpretation of experimental studies of DNA translocation through nanopores. The MD method, however, offers a multitude of algorithms, parameters, and other protocol choices that can affect the accuracy of the resulting data as well as computational efficiency. In this chapter, we examine the most popular choices offered by the MD method, seeking an optimal set of parameters that enable the most computationally efficient and accurate simulations of DNA and ion transport through biological nanopores. In particular, we examine the influence of short-range cutoff, integration timestep and force field parameters on the temperature and concentration dependence of bulk ion conductivity, ion pairing, ion solvation energy, DNA structure, DNA-ion interactions, and the ionic current through a nanopore.

Correlative and multivariate analysis of increased radon concentration in underground laboratory.

PubMed

Maletić, Dimitrije M; Udovičić, Vladimir I; Banjanac, Radomir M; Joković, Dejan R; Dragić, Aleksandar L; Veselinović, Nikola B; Filipović, Jelena

2014-11-01

The results of analysis using correlative and multivariate methods, as developed for data analysis in high-energy physics and implemented in the Toolkit for Multivariate Analysis software package, of the relations of the variation of increased radon concentration with climate variables in shallow underground laboratory is presented. Multivariate regression analysis identified a number of multivariate methods which can give a good evaluation of increased radon concentrations based on climate variables. The use of the multivariate regression methods will enable the investigation of the relations of specific climate variable with increased radon concentrations by analysis of regression methods resulting in 'mapped' underlying functional behaviour of radon concentrations depending on a wide spectrum of climate variables. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Functional mesoporous materials for energy applications: solar cells, fuel cells, and batteries

NASA Astrophysics Data System (ADS)

Ye, Youngjin; Jo, Changshin; Jeong, Inyoung; Lee, Jinwoo

2013-05-01

This feature article presents recent progress made in the synthesis of functional ordered mesoporous materials and their application as high performance electrodes in dye-sensitized solar cells (DSCs) and quantum dot-sensitized solar cells (QDSCs), fuel cells, and Li-ion batteries. Ordered mesoporous materials have been mainly synthesized using two representative synthetic methods: the soft template and hard template methods. To overcome the limitations of these two methods, a new method called CASH was suggested. The CASH method combines the advantages of the soft and hard template methods by employing a diblock copolymer, PI-b-PEO, which contains a hydrophilic block and an sp2-hybridized-carbon-containing hydrophobic block as a structure-directing agent. After discussing general techniques used in the synthesis of mesoporous materials, this article presents recent applications of mesoporous materials as electrodes in DSCs and QDSCs, fuel cells, and Li-ion batteries. The role of material properties and mesostructures in device performance is discussed in each case. The developed soft and hard template methods, along with the CASH method, allow control of the pore size, wall composition, and pore structure, providing insight into material design and optimization for better electrode performances in these types of energy conversion devices. This paper concludes with an outlook on future research directions to enable breakthroughs and overcome current limitations in this field.

Functional mesoporous materials for energy applications: solar cells, fuel cells, and batteries.

PubMed

Ye, Youngjin; Jo, Changshin; Jeong, Inyoung; Lee, Jinwoo

2013-06-07

This feature article presents recent progress made in the synthesis of functional ordered mesoporous materials and their application as high performance electrodes in dye-sensitized solar cells (DSCs) and quantum dot-sensitized solar cells (QDSCs), fuel cells, and Li-ion batteries. Ordered mesoporous materials have been mainly synthesized using two representative synthetic methods: the soft template and hard template methods. To overcome the limitations of these two methods, a new method called CASH was suggested. The CASH method combines the advantages of the soft and hard template methods by employing a diblock copolymer, PI-b-PEO, which contains a hydrophilic block and an sp(2)-hybridized-carbon-containing hydrophobic block as a structure-directing agent. After discussing general techniques used in the synthesis of mesoporous materials, this article presents recent applications of mesoporous materials as electrodes in DSCs and QDSCs, fuel cells, and Li-ion batteries. The role of material properties and mesostructures in device performance is discussed in each case. The developed soft and hard template methods, along with the CASH method, allow control of the pore size, wall composition, and pore structure, providing insight into material design and optimization for better electrode performances in these types of energy conversion devices. This paper concludes with an outlook on future research directions to enable breakthroughs and overcome current limitations in this field.

78 FR 14519 - Proposed Agency Information Collection

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-06

... DEPARTMENT OF ENERGY Office of Energy Efficiency and Renewable Energy Proposed Agency Information... Energy has submitted to the OMB for clearance, a proposal for collection of information pursuant to the Paperwork Reduction Act of 1995. The collection would be used to develop information that will enable DOE to...

Geothermal Energy: Tapping the Potential

ERIC Educational Resources Information Center

Johnson, Bill

2008-01-01

Ground source geothermal energy enables one to tap into the earth's stored renewable energy for heating and cooling facilities. Proper application of ground-source geothermal technology can have a dramatic impact on the efficiency and financial performance of building energy utilization (30%+). At the same time, using this alternative energy…

The Transforming Mobility Ecosystem: Enabling in Energy-Efficient Future

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

None, None

Over the next decade, the transportation sector is poised for rapid change, propelled toward a new mobility future by strong technology currents and the confluence of prevailing megatrends. These major forces hold the promise of shaping a new mobility future – one that unlocks tremendous economic value, provides unprecedented gains in safety, offers affordable and equal accessibility, and enables the transition to energy-efficient transport of people and goods. They come, however, with cautionary viewpoints on energy consumption of the entire sector, necessitating the need to carefully guide the emergent future. This report examines four possible mobility futures that could existmore » in 2050 and the positive and negative impacts of these futures on energy consumption and the broader economy.« less

Selected Topics on the Synthesis, Properties and Applications of Multiwalled Carbon Nanotubes

PubMed Central

Stoner, B.R.; Brown, B.; Glass, J.T.

2014-01-01

Summary In summary, MWCNTs have been examined for a variety of electronic applications due to their unique structure and chemistry. Electrodes for field emission, energy and sensor applications hold particular interest. MWCNTs provide a very high surface area, relatively easy methods of surface modification, controllable and high concentration of reactive surface sites, and high specific capacitance. Combining MWCNTs with graphene structures, oxide and metal nanoparticles and certain polymers extends their performance and functionality. Such hybrid structures have been produced in situ during CNT growth and in two-step processes. Excellent progress on understanding the mechanisms of CNT growth has enabled numerous growth methods to all yield MWCNT structures in a variety of morphologies. PMID:24910503

Optimizing lighting, thermal performance, and energy production of building facades by using automated blinds and PV cells

NASA Astrophysics Data System (ADS)

Alzoubi, Hussain Hendi

Energy consumption in buildings has recently become a major concern for environmental designers. Within this field, daylighting and solar energy design are attractive strategies for saving energy. This study seeks the integrity and the optimality of building envelopes' performance. It focuses on the transparent parts of building facades, specifically, the windows and their shading devices. It suggests a new automated method of utilizing solar energy while keeping optimal solutions for indoor daylighting. The method utilizes a statistical approach to produce mathematical equations based on physical experimentation. A full-scale mock-up representing an actual office was built. Heat gain and lighting levels were measured empirically and correlated with blind angles. Computational methods were used to estimate the power production from photovoltaic cells. Mathematical formulas were derived from the results of the experiments; these formulas were utilized to construct curves as well as mathematical equations for the purpose of optimization. The mathematical equations resulting from the optimization process were coded using Java programming language to enable future users to deal with generic locations of buildings with a broader context of various climatic conditions. For the purpose of optimization by automation under different climatic conditions, a blind control system was developed based on the findings of this study. This system calibrates the blind angles instantaneously based upon the sun position, the indoor daylight, and the power production from the photovoltaic cells. The functions of this system guarantee full control of the projected solar energy on buildings' facades for indoor lighting and heat gain. In winter, the system automatically blows heat into the space, whereas it expels heat from the space during the summer season. The study showed that the optimality of building facades' performance is achievable for integrated thermal, energy, and lighting models in buildings. There are blind angles that produce maximum energy from the photovoltaic cells while keeping indoor light within the acceptable limits that prevent undesired heat gain in summer.

Forecasting of Energy Expenditure of Induced Seismicity with Use of Artificial Neural Network

NASA Astrophysics Data System (ADS)

Cichy, Tomasz; Banka, Piotr

2017-12-01

Coal mining in many Polish mines in the Upper Silesian Coal Basin is accompanied by high levels of induced seismicity. In mining plants, the methods of shock monitoring are improved, allowing for more accurate localization of the occurring phenomena and determining their seismic energy. Equally important is the development of ways of forecasting seismic hazards that may occur while implementing mine design projects. These methods, depending on the length of time for which the forecasts are made, can be divided into: longterm, medium-term, short-term and so-called alarm. Long-term forecasts are particularly useful for the design of seam exploitations. The paper presents a method of predicting changes in energy expenditure of shock using a properly trained artificial neural network. This method allows to make long-term forecasts at the stage of the mine’s exploitation design, thus enabling the mining work plans to be reviewed to minimize the potential for tremors. The information given at the input of the neural network is indicative of the specific energy changes of the elastic deformation occurring in the selected, thick, resistant rock layers (tremor-prone layers). Energy changes, taking place in one or more tremor-prone layers are considered. These indicators describe only the specific energy changes of the elastic deformation accumulating in the rock as a consequence of the mining operation, but does not determine the amount of energy released during the destruction of a given volume of rock. In this process, the potential energy of elastic strain transforms into other, non-measurable energy types, including the seismic energy of recorded tremors. In this way, potential energy changes affect the observed induced seismicity. The parameters used are characterized by increases (declines) of specific energy with separation to occur before the hypothetical destruction of the rock and after it. Additional input information is an index characterizing the rate of tectonic faults. This parameter was not included in previous research by authors. At the output of the artificial neural network, the values of the energy density of the mining tremors [J/m3] are obtained. An example of the predicted change in seismicity induced for a highly threatened region is presented. Relatively good predicted and observed energy expenditure of tremors was obtained. The presented method can complement existing methods (analytical and geophysical) forecasting seismic hazard. This method can be used primarily in those areas where the seismic level is determined by the configuration of the edges and residues in the operating seam, as well as in adjacent seams, and to a lesser extent, the geological structure of the rock The method is local, it means that the artificial neural network prediction can only be performed for the region from which the data have been used for its originated learning. The developed method cannot be used in areas where mining is just beginning and it is not possible to predict the level of seismicity induced in areas where no mining tremors have been recorded so far.

The free energy landscape of pseudorotation in 3'-5' and 2'-5' linked nucleic acids.

PubMed

Li, Li; Szostak, Jack W

2014-02-19

The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2'-endo and C3'-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2'-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3'-endo state. However, at a 2'-5' linkage, the minimum shifts to the C2'-endo conformation. The free energy of the C3'-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3'-endo to C2'-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2'-5' linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations.

Noncontact evaluation for interface states by photocarrier counting

NASA Astrophysics Data System (ADS)

Furuta, Masaaki; Shimizu, Kojiro; Maeta, Takahiro; Miyashita, Moriya; Izunome, Koji; Kubota, Hiroshi

2018-03-01

We have developed a noncontact measurement method that enables in-line measurement and does not have any test element group (TEG) formation. In this method, the number of photocarriers excited from the interface states are counted which is called “photocarrier counting”, and then the energy distribution of the interface states density (D it) is evaluated by spectral light excitation. In our previous experiment, the method used was a preliminary contact measurement method at the oxide on top of the Si wafer. We developed, at this time, a D it measurement method as a noncontact measurement with a gap between the probes and the wafer. The shallow trench isolation (STI) sidewall has more localized interface states than the region under the gate electrode. We demonstrate the noncontact measurement of trapped carriers from interface states using wafers of three different crystal plane orientations. The demonstration will pave the way for evaluating STI sidewall interface states in future studies.

Instructional Review: An Introduction to Optical Methods for Characterizing Liquid Crystals at Interfaces

PubMed Central

Miller, Daniel S.; Carlton, Rebecca J.; Mushenheim, Peter C.; Abbott, Nicholas L.

2013-01-01

This Instructional Review describes methods and underlying principles that can be used to characterize both the orientations assumed spontaneously by liquid crystals (LCs) at interfaces and the strength with which the LCs are held in those orientations (so-called anchoring energies). The application of these methods to several different classes of LC interfaces is described, including solid and aqueous interfaces as well as planar and non-planar interfaces (such as those that define a LC-in-water emulsion droplet). These methods, which enable fundamental studies of the ordering of LCs at polymeric, chemically-functionalized and biomolecular interfaces, are described in this article at a level that can be easily understood by a non-expert reader such as an undergraduate or graduate student. We focus on optical methods because they are based on instrumentation that is found widely in research and teaching laboratories. PMID:23347378

Communication: Charge-population based dispersion interactions for molecules and materials

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

Stöhr, Martin; Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching; Michelitsch, Georg S.

2016-04-21

We introduce a system-independent method to derive effective atomic C{sub 6} coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in electronic structure calculations without recourse to electron-density partitioning schemes and expands their applicability to semi-empirical methods and tight-binding Hamiltonians. We show that the accuracy of our method is en par with established electron-density partitioning based approaches in describing intermolecular C{sub 6} coefficients as well as dispersion energies of weakly bound molecular dimers, organic crystals, and supramolecular complexes. We showcase the utility of our approach by incorporation of the recentlymore » developed many-body dispersion method [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012)] into the semi-empirical density functional tight-binding method and propose the latter as a viable technique to study hybrid organic-inorganic interfaces.« less

Simulation of phase equilibria

NASA Astrophysics Data System (ADS)

Martin, Marcus Gary

The focus of this thesis is on the use of configurational bias Monte Carlo in the Gibbs ensemble. Unlike Metropolis Monte Carlo, which is reviewed in chapter I, configurational bias Monte Carlo uses an underlying Markov chain transition matrix which is asymmetric in such a way that it is more likely to attempt to move to a molecular conformation which has a lower energy than to one with a higher energy. Chapter II explains how this enables efficient simulation of molecules with complex architectures (long chains and branched molecules) for coexisting fluid phases (liquid, vapor, or supercritical), and also presents several of our recent extensions to this method. In chapter III we discuss the development of the Transferable Potentials for Phase Equilibria United Atom (TraPPE-UA) force field which accurately describes the fluid phase coexistence for linear and branched alkanes. Finally, in the fourth chapter the methods and the force field are applied to systems ranging from supercritical extraction to gas chromatography to illustrate the power and versatility of our approach.

Personalized anticancer therapy selection using molecular landscape topology and thermodynamics.

PubMed

Rietman, Edward A; Scott, Jacob G; Tuszynski, Jack A; Klement, Giannoula Lakka

2017-03-21

Personalized anticancer therapy requires continuous consolidation of emerging bioinformatics data into meaningful and accurate information streams. The use of novel mathematical and physical approaches, namely topology and thermodynamics can enable merging differing data types for improved accuracy in selecting therapeutic targets. We describe a method that uses chemical thermodynamics and two topology measures to link RNA-seq data from individual patients with academically curated protein-protein interaction networks to select clinically relevant targets for treatment of low-grade glioma (LGG). We show that while these three histologically distinct tumor types (astrocytoma, oligoastrocytoma, and oligodendroglioma) may share potential therapeutic targets, the majority of patients would benefit from more individualized therapies. The method involves computing Gibbs free energy of the protein-protein interaction network and applying a topological filtration on the energy landscape to produce a subnetwork known as persistent homology. We then determine the most likely best target for therapeutic intervention using a topological measure of the network known as Betti number. We describe the algorithm and discuss its application to several patients.

A review on bioconversion of lignocellulosic biomass to H2: Key challenges and new insights.

PubMed

Ren, Nan-Qi; Zhao, Lei; Chen, Chuan; Guo, Wan-Qian; Cao, Guang-Li

2016-09-01

With the increasing energy crisis and rising concern over climate change, the development of clean alternative energy sources is of great importance. Biohydrogen produced from lignocellulosic biomass is a promising candidate, because of its positives such as readily available, no harmful emissions, environment friendly, efficient, and renewable. However, obstacles still exist to enable the commercialization of biological hydrogen production from lignocellulosic biomass. Thus the objective of this work is to provide update information about the recent progress on lignocellulosic hydrogen conversion via dark fermentation. In this review, the most important technologies associated with lignocellulosic hydrogen fermentation were covered. Firstly, pretreatment methods for better utilization of lignocellulosic biomass are presented, at the same time, hydrolysis methods assisting to achieve efficient hydrogen fermentation were discussed. Afterwards, issues related to bioprocesses for hydrogen production purposes were presented. Additionally, the paper gave challenges and new insights of lignocellulosic biohydrogen production. Copyright © 2016. Published by Elsevier Ltd.

Two-stage optical recording: photoinduced birefringence and surface-mediated bits storage in bisazo-containing copolymers towards ultrahigh data memory.

PubMed

Hu, Yanlei; Wu, Dong; Li, Jiawen; Huang, Wenhao; Chu, Jiaru

2016-10-03

Ultrahigh density data storage is in high demand in the current age of big data and thus motivates many innovative storage technologies. Femtosecond laser induced multi-dimensional optical data storage is an appealing method to fulfill the demand of ultrahigh storage capacity. Here we report a femtosecond laser induced two-stage optical storage in bisazobenzene copolymer films by manipulating the recording energies. Different mechanisms can be selected for specified memory use: two-photon isomerization (TPI) and laser induced surface deformation. Giant birefringence can be generated by TPI and brings about high signal-to-noise ratio (>20 dB) multi-dimensional reversible storage. Polarization-dependent surface deformation arises when increasing the recording energy, which not only facilitates the multi-level storage by black bits (dots), but also enhances the bits' readout signal and storing stability. This facile bits recording method, which enables completely different recording mechanisms in an identical storage medium, paves the way for sustainable big data storage.

Protein crystal nucleation in pores.

PubMed

Nanev, Christo N; Saridakis, Emmanuel; Chayen, Naomi E

2017-01-16

The most powerful method for protein structure determination is X-ray crystallography which relies on the availability of high quality crystals. Obtaining protein crystals is a major bottleneck, and inducing their nucleation is of crucial importance in this field. An effective method to form crystals is to introduce nucleation-inducing heterologous materials into the crystallization solution. Porous materials are exceptionally effective at inducing nucleation. It is shown here that a combined diffusion-adsorption effect can increase protein concentration inside pores, which enables crystal nucleation even under conditions where heterogeneous nucleation on flat surfaces is absent. Provided the pore is sufficiently narrow, protein molecules approach its walls and adsorb more frequently than they can escape. The decrease in the nucleation energy barrier is calculated, exhibiting its quantitative dependence on the confinement space and the energy of interaction with the pore walls. These results provide a detailed explanation of the effectiveness of porous materials for nucleation of protein crystals, and will be useful for optimal design of such materials.

Iodine imaging using spectral analysis. [radiography for visualization of small blood vessels

NASA Technical Reports Server (NTRS)

Macovski, A.

1978-01-01

Existing radiographic imaging systems provide images which represent an integration or averaging over the energy spectrum. In order to provide noninvasive angiography it is necessary to image the relatively small amounts of iodine which are available following an intravenous administration. This is accomplished by making use of the special spectral characteristics of iodine. Two methods will be presented. One involves a special grating for encoding the iodine information in the form of a fine line pattern. This is subsequently decoded to provide images of iodinated structures which are otherwise almost invisible. The second method utilizes a scanned X-ray beam which is rapidly switched in the high energy region. In this region, iodine experiences significant variations in the attenuation coefficient while bone and soft tissue do not. An efficient and accurate X-ray detector can be used with scanned X-ray beams. This provides a high degree of sensitivity enabling the visualization of small vessels containing relatively dilute iodine.

Microhydraulic transducer technology for actuation and power generation

NASA Astrophysics Data System (ADS)

Hagood, Nesbitt W.; Roberts, David C.; Saggere, Laxminarayana; Breuer, Kenneth S.; Chen, Kuo-Shen; Carretero, Jorge A.; Li, Hanqing; Mlcak, Richard; Pulitzer, Seward W.; Schmidt, Martin A.; Spearing, S. Mark; Su, Yu-Hsuan

2000-06-01

The paper introduces a novel transducer technology, called the solid-state micro-hydraulic transducer, currently under development at MIT. The new technology is enabled through integration of micromachining technology, piezoelectrics, and microhydraulic concepts. These micro-hydraulic transducers are capable of bi-directional electromechanical energy conversion, i.e., they can operate as both an actuator that supplies high mechanical force in response to electrical input and an energy generator that transduces electrical energy from mechanical energy in the environment. These transducers are capable of transducing energy at very high specific power output in the order of 1 kW/kg, and thus, they have the potential to enable many novel applications. The concept, the design, and the potential applications of the transducers are presented. Present efforts towards the development of these transducers, and the challenges involved therein, are also discussed.

Fission Systems for Mars Exploration

NASA Technical Reports Server (NTRS)

Houts, Michael G.; Kim, T.; Dorney, D. J.; Swint, Marion Shayne

2012-01-01

Fission systems are used extensively on earth, and 34 such systems have flown in space. The energy density of fission is over 10 million times that of chemical reactions, giving fission the potential to eliminate energy density constraints for many space missions. Potential safety and operational concerns with fission systems are well understood, and strategies exist for affordably developing such systems. By enabling a power-rich environment and highly efficient propulsion, fission systems could enable affordable, sustainable exploration of Mars.

Energy conditions of high quality laser-oxygen cutting of mild steel

NASA Astrophysics Data System (ADS)

Shulyatyev, V. B.; Orishich, A. M.; Malikov, A. G.

2011-02-01

In our previous work we found experimentally the scaling laws for the oxygen-assisted laser cutting of low-carbon steel of 5 - 25 mm. No dross and minimal roughness of the cut surface were chosen as criteria of quality. Formulas were obtained to determine the optimum values of the laser power and cutting speed for the given sheet thickness. In the present paper, the energy balance of the oxygen-assisted laser cutting is studied experimentally at these optimum parameters. The absorbed laser energy and heat conduction losses and cut width were measured experimentally, and then the energy of exothermic reaction of oxidation was found from the balance equation. To define the integral coefficient of absorption, the laser power was measured on the cutting channel exit during the cutting. The heat conduction losses were measured by the calorimetric method. It has been established that the absorbed laser energy, oxidation energy, thermal losses and melting enthalpy related to a sheet thickness unit, do not depend on the sheet thickness at the cutting with the minimal roughness. The results enable to determine the fraction of the oxidized iron in the melt and thermal efficiency at the cutting with the minimal roughness. The share of the oxidation reaction energy is 50 - 60% in the total contributed energy.

Low-frequency meandering piezoelectric vibration energy harvester.

PubMed

Berdy, David F; Srisungsitthisunti, Pornsak; Jung, Byunghoo; Xu, Xianfan; Rhoads, Jeffrey F; Peroulis, Dimitrios

2012-05-01

The design, fabrication, and characterization of a novel low-frequency meandering piezoelectric vibration energy harvester is presented. The energy harvester is designed for sensor node applications where the node targets a width-to-length aspect ratio close to 1:1 while simultaneously achieving a low resonant frequency. The measured power output and normalized power density are 118 μW and 5.02 μW/mm(3)/g(2), respectively, when excited by an acceleration magnitude of 0.2 g at 49.7 Hz. The energy harvester consists of a laser-machined meandering PZT bimorph. Two methods, strain-matched electrode (SME) and strain-matched polarization (SMP), are utilized to mitigate the voltage cancellation caused by having both positive and negative strains in the piezoelectric layer during operation at the meander's first resonant frequency. We have performed finite element analysis and experimentally demonstrated a prototype harvester with a footprint of 27 x 23 mm and a height of 6.5 mm including the tip mass. The device achieves a low resonant frequency while maintaining a form factor suitable for sensor node applications. The meandering design enables energy harvesters to harvest energy from vibration sources with frequencies less than 100 Hz within a compact footprint.

Single-molecule spectroscopic methods.

PubMed

Haustein, Elke; Schwille, Petra

2004-10-01

Being praised for the mere fact of enabling the detection of individual fluorophores a dozen years ago, single-molecule techniques nowadays represent standard methods for the elucidation of the structural rearrangements of biologically relevant macromolecules. Single-molecule-sensitive techniques, such as fluorescence correlation spectroscopy, allow real-time access to a multitude of molecular parameters (e.g. diffusion coefficients, concentration and molecular interactions). As a result of various recent advances, this technique shows promise even for intracellular applications. Fluorescence imaging can reveal the spatial localization of fluorophores on nanometer length scales, whereas fluorescence resonance energy transfer supports a wide range of different applications, including real-time monitoring of conformational rearrangements (as in protein folding). Still in their infancy, single-molecule spectroscopic methods thus provide unprecedented insights into basic molecular mechanisms. Copyright 2004 Elsevier Ltd.

Plasmon absorption modulator systems and methods

DOEpatents

Kekatpure, Rohan Deodatta; Davids, Paul

2014-07-15

Plasmon absorption modulator systems and methods are disclosed. A plasmon absorption modulator system includes a semiconductor substrate, a plurality of quantum well layers stacked on a top surface of the semiconductor substrate, and a metal layer formed on a top surface of the stack of quantum well layers. A method for modulating plasmonic current includes enabling propagation of the plasmonic current along a metal layer, and applying a voltage across the stack of quantum well layers to cause absorption of a portion of energy of the plasmonic current by the stack of quantum well layers. A metamaterial switching system includes a semiconductor substrate, a plurality of quantum well layers stacked on a top surface of the semiconductor substrate, and at least one metamaterial structure formed on a top surface of the stack of quantum well layers.

Adjustment method for embedded metrology engine in an EM773 series microcontroller.

PubMed

Blazinšek, Iztok; Kotnik, Bojan; Chowdhury, Amor; Kačič, Zdravko

2015-09-01

This paper presents the problems of implementation and adjustment (calibration) of a metrology engine embedded in NXP's EM773 series microcontroller. The metrology engine is used in a smart metering application to collect data about energy utilization and is controlled with the use of metrology engine adjustment (calibration) parameters. The aim of this research is to develop a method which would enable the operators to find and verify the optimum parameters which would ensure the best possible accuracy. Properly adjusted (calibrated) metrology engines can then be used as a base for variety of products used in smart and intelligent environments. This paper focuses on the problems encountered in the development, partial automatisation, implementation and verification of this method. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Energy Systems Integration News | Energy Systems Integration Facility |

Science.gov Websites

NREL January 2018 Blockchain concept demonstrated Blockchain to Enable Energy Market in BlockCypher Partnership NREL is partnering with BlockCypher, a blockchain Web services provider, to demonstrate how blockchain technology can support distributed energy markets. For some, the language and

Clean Energy Manufacturing Initiative Industrial Efficiency and Energy Productivity

ScienceCinema

Selldorff, John; Atwell, Monte

2018-05-18

Industrial efficiency and low-cost energy resources are key components to increasing U.S. energy productivity and makes the U.S. manufacturing sector more competitive. Companies find a competitive advantage in implementing efficiency technologies and practices, and technologies developed and manufactured in the U.S. enable greater competitiveness economy-wide.

Extending density functional embedding theory for covalently bonded systems.

PubMed

Yu, Kuang; Carter, Emily A

2017-12-19

Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

Measuring and modeling C flux rates through the central metabolic pathways in microbial communities using position-specific 13C-labeled tracers

NASA Astrophysics Data System (ADS)

Dijkstra, P.; van Groenigen, K.; Hagerty, S.; Salpas, E.; Fairbanks, D. E.; Hungate, B. A.; KOCH, G. W.; Schwartz, E.

2012-12-01

The production of energy and metabolic precursors occurs in well-known processes such as glycolysis and Krebs cycle. We use position-specific 13C-labeled metabolic tracers, combined with models of microbial metabolic organization, to analyze the response of microbial community energy production, biosynthesis, and C use efficiency (CUE) in soils, decomposing litter, and aquatic communities. The method consists of adding position-specific 13C -labeled metabolic tracers to parallel soil incubations, in this case 1-13C and 2,3-13C pyruvate and 1-13C and U-13C glucose. The measurement of CO2 released from the labeled tracers is used to calculate the C flux rates through the various metabolic pathways. A simplified metabolic model consisting of 23 reactions is solved using results of the metabolic tracer experiments and assumptions of microbial precursor demand. This new method enables direct estimation of fundamental aspects of microbial energy production, CUE, and soil organic matter formation in relatively undisturbed microbial communities. We will present results showing the range of metabolic patterns observed in these communities and discuss results from testing metabolic models.

Room-temperature Electrochemical Synthesis of Carbide-derived Carbons and Related Materials

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

Gogotsi, Yury

2015-02-28

This project addresses room-temperature electrochemical etching as an energy-efficient route to synthesis of 3D nanoporous carbon networks and layered 2D carbons and related structures, as well as provides fundamental understanding of structure and properties of materials produced by this method. Carbide-derived-carbons (CDCs) are a growing class of nanostructured carbon materials with properties that are desirable for many applications, such as electrical energy and gas storage. The structure of these functional materials is tunable by the choice of the starting carbide precursor, synthesis method, and process parameters. Moving from high-temperature synthesis of CDCs through vacuum decomposition above 1400°C and chlorination abovemore » 400°C, our studies under the previous DOE BES support led to identification of precursor materials and processing conditions for CDC synthesis at temperatures as low as 200°C, resulting in amorphous and highly reactive porous carbons. We also investigated synthesis of monolithic CDC films from carbide films at 250-1200°C. The results of our early studies provided new insights into CDC formation, led to development of materials for capacitive energy storage, and enabled fundamental understanding of the electrolyte ions confinement in nanoporous carbons.« less

Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-11-01

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions) [P. A. Rikvold et al., Phys. Rev. B 93, 064109 (2016), 10.1103/PhysRevB.93.064109]. The results are obtained by a recently introduced, macroscopically constrained Wang-Landau Monte Carlo simulation method [Phys. Rev. E 95, 053302 (2017), 10.1103/PhysRevE.95.053302]. The method's computational efficiency enables calculation of thermodynamic quantities for a wide range of temperatures, applied fields, and long-range interaction strengths. For long-range interactions of intermediate strength, tricritical points in the phase diagrams are replaced by pairs of critical end points and mean-field critical points that give rise to horn-shaped regions of metastability. The corresponding free-energy landscapes offer insights into the nature of asymmetric, multiple hysteresis loops that have been experimentally observed in spin-crossover materials characterized by competing short-range interactions and long-range elastic interactions.

PSO Based PI Controller Design for a Solar Charger System

PubMed Central

Yau, Her-Terng; Lin, Chih-Jer; Liang, Qin-Cheng

2013-01-01

Due to global energy crisis and severe environmental pollution, the photovoltaic (PV) system has become one of the most important renewable energy sources. Many previous studies on solar charger integrated system only focus on load charge control or switching Maximum Power Point Tracking (MPPT) and charge control modes. This study used two-stage system, which allows the overall portable solar energy charging system to implement MPPT and optimal charge control of Li-ion battery simultaneously. First, this study designs a DC/DC boost converter of solar power generation, which uses variable step size incremental conductance method (VSINC) to enable the solar cell to track the maximum power point at any time. The voltage was exported from the DC/DC boost converter to the DC/DC buck converter, so that the voltage dropped to proper voltage for charging the battery. The charging system uses constant current/constant voltage (CC/CV) method to charge the lithium battery. In order to obtain the optimum PI charge controller parameters, this study used intelligent algorithm to determine the optimum parameters. According to the simulation and experimental results, the control parameters resulted from PSO have better performance than genetic algorithms (GAs). PMID:23766713

PSO based PI controller design for a solar charger system.

PubMed

Yau, Her-Terng; Lin, Chih-Jer; Liang, Qin-Cheng

2013-01-01

Due to global energy crisis and severe environmental pollution, the photovoltaic (PV) system has become one of the most important renewable energy sources. Many previous studies on solar charger integrated system only focus on load charge control or switching Maximum Power Point Tracking (MPPT) and charge control modes. This study used two-stage system, which allows the overall portable solar energy charging system to implement MPPT and optimal charge control of Li-ion battery simultaneously. First, this study designs a DC/DC boost converter of solar power generation, which uses variable step size incremental conductance method (VSINC) to enable the solar cell to track the maximum power point at any time. The voltage was exported from the DC/DC boost converter to the DC/DC buck converter, so that the voltage dropped to proper voltage for charging the battery. The charging system uses constant current/constant voltage (CC/CV) method to charge the lithium battery. In order to obtain the optimum PI charge controller parameters, this study used intelligent algorithm to determine the optimum parameters. According to the simulation and experimental results, the control parameters resulted from PSO have better performance than genetic algorithms (GAs).