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.

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.

Globally optimal superconducting magnets part I: minimum stored energy (MSE) current density map.

PubMed

Tieng, Quang M; Vegh, Viktor; Brereton, Ian M

2009-01-01

An optimal current density map is crucial in magnet design to provide the initial values within search spaces in an optimization process for determining the final coil arrangement of the magnet. A strategy for obtaining globally optimal current density maps for the purpose of designing magnets with coaxial cylindrical coils in which the stored energy is minimized within a constrained domain is outlined. The current density maps obtained utilising the proposed method suggests that peak current densities occur around the perimeter of the magnet domain, where the adjacent peaks have alternating current directions for the most compact designs. As the dimensions of the domain are increased, the current density maps yield traditional magnet designs of positive current alone. These unique current density maps are obtained by minimizing the stored magnetic energy cost function and therefore suggest magnet coil designs of minimal system energy. Current density maps are provided for a number of different domain arrangements to illustrate the flexibility of the method and the quality of the achievable designs.

Geometric versus numerical optimal control of a dissipative spin-(1/2) particle

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

Lapert, M.; Sugny, D.; Zhang, Y.

2010-12-15

We analyze the saturation of a nuclear magnetic resonance (NMR) signal using optimal magnetic fields. We consider both the problems of minimizing the duration of the control and its energy for a fixed duration. We solve the optimal control problems by using geometric methods and a purely numerical approach, the grape algorithm, the two methods being based on the application of the Pontryagin maximum principle. A very good agreement is obtained between the two results. The optimal solutions for the energy-minimization problem are finally implemented experimentally with available NMR techniques.

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics

DOE PAGES

White, Andrew D.; Dama, James F.; Voth, Gregory A.

2015-04-30

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. Previously we introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. We also introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psimore » angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. Finally, the example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.« less

Designing free energy surfaces that match experimental data with metadynamics.

PubMed

White, Andrew D; Dama, James F; Voth, Gregory A

2015-06-09

Creating models that are consistent with experimental data is essential in molecular modeling. This is often done by iteratively tuning the molecular force field of a simulation to match experimental data. An alternative method is to bias a simulation, leading to a hybrid model composed of the original force field and biasing terms. We previously introduced such a method called experiment directed simulation (EDS). EDS minimally biases simulations to match average values. In this work, we introduce a new method called experiment directed metadynamics (EDM) that creates minimal biases for matching entire free energy surfaces such as radial distribution functions and phi/psi angle free energies. It is also possible with EDM to create a tunable mixture of the experimental data and free energy of the unbiased ensemble with explicit ratios. EDM can be proven to be convergent, and we also present proof, via a maximum entropy argument, that the final bias is minimal and unique. Examples of its use are given in the construction of ensembles that follow a desired free energy. The example systems studied include a Lennard-Jones fluid made to match a radial distribution function, an atomistic model augmented with bioinformatics data, and a three-component electrolyte solution where ab initio simulation data is used to improve a classical empirical model.

Evaluation of the carotid artery stenosis based on minimization of mechanical energy loss of the blood flow.

PubMed

Sia, Sheau Fung; Zhao, Xihai; Li, Rui; Zhang, Yu; Chong, Winston; He, Le; Chen, Yu

2016-11-01

Internal carotid artery stenosis requires an accurate risk assessment for the prevention of stroke. Although the internal carotid artery area stenosis ratio at the common carotid artery bifurcation can be used as one of the diagnostic methods of internal carotid artery stenosis, the accuracy of results would still depend on the measurement techniques. The purpose of this study is to propose a novel method to estimate the effect of internal carotid artery stenosis on the blood flow based on the concept of minimization of energy loss. Eight internal carotid arteries from different medical centers were diagnosed as stenosed internal carotid arteries, as plaques were found at different locations on the vessel. A computational fluid dynamics solver was developed based on an open-source code (OpenFOAM) to test the flow ratio and energy loss of those stenosed internal carotid arteries. For comparison, a healthy internal carotid artery and an idealized internal carotid artery model have also been tested and compared with stenosed internal carotid artery in terms of flow ratio and energy loss. We found that at a given common carotid artery bifurcation, there must be a certain flow distribution in the internal carotid artery and external carotid artery, for which the total energy loss at the bifurcation is at a minimum; for a given common carotid artery flow rate, an irregular shaped plaque at the bifurcation constantly resulted in a large value of minimization of energy loss. Thus, minimization of energy loss can be used as an indicator for the estimation of internal carotid artery stenosis.

Deterministic and stochastic algorithms for resolving the flow fields in ducts and networks using energy minimization

NASA Astrophysics Data System (ADS)

Sochi, Taha

2016-09-01

Several deterministic and stochastic multi-variable global optimization algorithms (Conjugate Gradient, Nelder-Mead, Quasi-Newton and global) are investigated in conjunction with energy minimization principle to resolve the pressure and volumetric flow rate fields in single ducts and networks of interconnected ducts. The algorithms are tested with seven types of fluid: Newtonian, power law, Bingham, Herschel-Bulkley, Ellis, Ree-Eyring and Casson. The results obtained from all those algorithms for all these types of fluid agree very well with the analytically derived solutions as obtained from the traditional methods which are based on the conservation principles and fluid constitutive relations. The results confirm and generalize the findings of our previous investigations that the energy minimization principle is at the heart of the flow dynamics systems. The investigation also enriches the methods of computational fluid dynamics for solving the flow fields in tubes and networks for various types of Newtonian and non-Newtonian fluids.

A strategy to find minimal energy nanocluster structures.

PubMed

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.

Optimal RTP Based Power Scheduling for Residential Load in Smart Grid

NASA Astrophysics Data System (ADS)

Joshi, Hemant I.; Pandya, Vivek J.

2015-12-01

To match supply and demand, shifting of load from peak period to off-peak period is one of the effective solutions. Presently flat rate tariff is used in major part of the world. This type of tariff doesn't give incentives to the customers if they use electrical energy during off-peak period. If real time pricing (RTP) tariff is used, consumers can be encouraged to use energy during off-peak period. Due to advancement in information and communication technology, two-way communications is possible between consumers and utility. To implement this technique in smart grid, home energy controller (HEC), smart meters, home area network (HAN) and communication link between consumers and utility are required. HEC interacts automatically by running an algorithm to find optimal energy consumption schedule for each consumer. However, all the consumers are not allowed to shift their load simultaneously during off-peak period to avoid rebound peak condition. Peak to average ratio (PAR) is considered while carrying out minimization problem. Linear programming problem (LPP) method is used for minimization. The simulation results of this work show the effectiveness of the minimization method adopted. The hardware work is in progress and the program based on the method described here will be made to solve real problem.

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.

Principles of light energy management

NASA Astrophysics Data System (ADS)

Davis, N.

1994-03-01

Six methods used to minimize excess energy effects associated with lighting systems for plant growth chambers are reviewed in this report. The energy associated with wall transmission and chamber operating equipment and the experimental requirements, such as fresh air and internal equipment, are not considered here. Only the energy associated with providing and removing the energy for lighting is considered.

Principles of light energy management

NASA Technical Reports Server (NTRS)

Davis, N.

1994-01-01

Six methods used to minimize excess energy effects associated with lighting systems for plant growth chambers are reviewed in this report. The energy associated with wall transmission and chamber operating equipment and the experimental requirements, such as fresh air and internal equipment, are not considered here. Only the energy associated with providing and removing the energy for lighting is considered.

Concurrent optimization of material spatial distribution and material anisotropy repartition for two-dimensional structures

NASA Astrophysics Data System (ADS)

Ranaivomiarana, Narindra; Irisarri, François-Xavier; Bettebghor, Dimitri; Desmorat, Boris

2018-04-01

An optimization methodology to find concurrently material spatial distribution and material anisotropy repartition is proposed for orthotropic, linear and elastic two-dimensional membrane structures. The shape of the structure is parameterized by a density variable that determines the presence or absence of material. The polar method is used to parameterize a general orthotropic material by its elasticity tensor invariants by change of frame. A global structural stiffness maximization problem written as a compliance minimization problem is treated, and a volume constraint is applied. The compliance minimization can be put into a double minimization of complementary energy. An extension of the alternate directions algorithm is proposed to solve the double minimization problem. The algorithm iterates between local minimizations in each element of the structure and global minimizations. Thanks to the polar method, the local minimizations are solved explicitly providing analytical solutions. The global minimizations are performed with finite element calculations. The method is shown to be straightforward and efficient. Concurrent optimization of density and anisotropy distribution of a cantilever beam and a bridge are presented.

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields.

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

Armas-Perez, Julio C.; Londono-Hurtado, Alejandro; Guzman, Orlando

2015-07-27

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystalmore » droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.« less

Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields

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

Armas-Pérez, Julio C.; Londono-Hurtado, Alejandro; Guzmán, Orlando

2015-07-28

A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystalmore » droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.« less

Variational and PDE-Based Methods for Big Data Analysis, Classification and Image Processing Using Graphs

DTIC Science & Technology

2015-01-01

explain the accuracy and speed increase. Exploring the underlying connections of the energy evolution of these methods and the energy landscape for the...unwanted trivial global minimizers from the energy landscape . Note that the second eigenvector of the Laplacian already provides a solution to a cut...von Brecht. Convergence and energy landscape for Cheeger cut clustering. Advances in Neural Information Processing Systems, 25:1394– 1402, 2012. [13] X

A Multiobjective Approach Applied to the Protein Structure Prediction Problem

DTIC Science & Technology

2002-03-07

like a low energy search landscape . 2.1.1 Symbolic/Formalized Problem Domain Description. Every computer representable problem can also be embodied...method [60]. 3.4 Energy Minimization Methods The energy landscape algorithms are based on the idea that a protein’s final resting conformation is...in our GA used to search the PSP problem energy landscape ). 3.5.1 Simple GA. The main routine in a sGA, after encoding the problem, builds a

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.

An Improved Variational Method for Hyperspectral Image Pansharpening with the Constraint of Spectral Difference Minimization

NASA Astrophysics Data System (ADS)

Huang, Z.; Chen, Q.; Shen, Y.; Chen, Q.; Liu, X.

2017-09-01

Variational pansharpening can enhance the spatial resolution of a hyperspectral (HS) image using a high-resolution panchromatic (PAN) image. However, this technology may lead to spectral distortion that obviously affect the accuracy of data analysis. In this article, we propose an improved variational method for HS image pansharpening with the constraint of spectral difference minimization. We extend the energy function of the classic variational pansharpening method by adding a new spectral fidelity term. This fidelity term is designed following the definition of spectral angle mapper, which means that for every pixel, the spectral difference value of any two bands in the HS image is in equal proportion to that of the two corresponding bands in the pansharpened image. Gradient descent method is adopted to find the optimal solution of the modified energy function, and the pansharpened image can be reconstructed. Experimental results demonstrate that the constraint of spectral difference minimization is able to preserve the original spectral information well in HS images, and reduce the spectral distortion effectively. Compared to original variational method, our method performs better in both visual and quantitative evaluation, and achieves a good trade-off between spatial and spectral information.

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

PubMed

Cvitaš, Marko T

2018-03-13

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface of the exact quantum-dynamics methods is avoided. Nevertheless, the search for the MAP is usually the most time-consuming step in the standard numerical procedures. Recently, nudged elastic band (NEB) and string methods, originaly developed for locating minimum energy paths (MEPs), were adapted for the purpose of MAP finding with great efficiency gains [ J. Chem. Theory Comput. 2016 , 12 , 787 ]. In this work, we develop a new quadratic string method for locating instantons. The Euclidean action is minimized by propagating the initial guess (a path connecting two wells) over the quadratic potential energy surface approximated by means of updated Hessians. This allows the algorithm to take many minimization steps between the potential/gradient calls with further reductions in the computational effort, exploiting the smoothness of potential energy surface. The approach is general, as it uses Cartesian coordinates, and widely applicable, with computational effort of finding the instanton usually lower than that of determining the MEP. It can be combined with expensive potential energy surfaces or on-the-fly electronic-structure methods to explore a wide variety of molecular systems.

The exponentiated Hencky-logarithmic strain energy. Part II: Coercivity, planar polyconvexity and existence of minimizers

NASA Astrophysics Data System (ADS)

Neff, Patrizio; Lankeit, Johannes; Ghiba, Ionel-Dumitrel; Martin, Robert; Steigmann, David

2015-08-01

We consider a family of isotropic volumetric-isochoric decoupled strain energies based on the Hencky-logarithmic (true, natural) strain tensor log U, where μ > 0 is the infinitesimal shear modulus, is the infinitesimal bulk modulus with the first Lamé constant, are dimensionless parameters, is the gradient of deformation, is the right stretch tensor and is the deviatoric part (the projection onto the traceless tensors) of the strain tensor log U. For small elastic strains, the energies reduce to first order to the classical quadratic Hencky energy which is known to be not rank-one convex. The main result in this paper is that in plane elastostatics the energies of the family are polyconvex for , extending a previous finding on its rank-one convexity. Our method uses a judicious application of Steigmann's polyconvexity criteria based on the representation of the energy in terms of the principal invariants of the stretch tensor U. These energies also satisfy suitable growth and coercivity conditions. We formulate the equilibrium equations, and we prove the existence of minimizers by the direct methods of the calculus of variations.

Active shape models unleashed

NASA Astrophysics Data System (ADS)

Kirschner, Matthias; Wesarg, Stefan

2011-03-01

Active Shape Models (ASMs) are a popular family of segmentation algorithms which combine local appearance models for boundary detection with a statistical shape model (SSM). They are especially popular in medical imaging due to their ability for fast and accurate segmentation of anatomical structures even in large and noisy 3D images. A well-known limitation of ASMs is that the shape constraints are over-restrictive, because the segmentations are bounded by the Principal Component Analysis (PCA) subspace learned from the training data. To overcome this limitation, we propose a new energy minimization approach which combines an external image energy with an internal shape model energy. Our shape energy uses the Distance From Feature Space (DFFS) concept to allow deviations from the PCA subspace in a theoretically sound and computationally fast way. In contrast to previous approaches, our model does not rely on post-processing with constrained free-form deformation or additional complex local energy models. In addition to the energy minimization approach, we propose a new method for liver detection, a new method for initializing an SSM and an improved k-Nearest Neighbour (kNN)-classifier for boundary detection. Our ASM is evaluated with leave-one-out tests on a data set with 34 tomographic CT scans of the liver and is compared to an ASM with standard shape constraints. The quantitative results of our experiments show that we achieve higher segmentation accuracy with our energy minimization approach than with standard shape constraints.nym

Systems and methods for energy cost optimization in a building system

DOEpatents

Turney, Robert D.; Wenzel, Michael J.

2016-09-06

Methods and systems to minimize energy cost in response to time-varying energy prices are presented for a variety of different pricing scenarios. A cascaded model predictive control system is disclosed comprising an inner controller and an outer controller. The inner controller controls power use using a derivative of a temperature setpoint and the outer controller controls temperature via a power setpoint or power deferral. An optimization procedure is used to minimize a cost function within a time horizon subject to temperature constraints, equality constraints, and demand charge constraints. Equality constraints are formulated using system model information and system state information whereas demand charge constraints are formulated using system state information and pricing information. A masking procedure is used to invalidate demand charge constraints for inactive pricing periods including peak, partial-peak, off-peak, critical-peak, and real-time.

Energy minimization of mobile video devices with a hardware H.264/AVC encoder based on energy-rate-distortion optimization

NASA Astrophysics Data System (ADS)

Kang, Donghun; Lee, Jungeon; Jung, Jongpil; Lee, Chul-Hee; Kyung, Chong-Min

2014-09-01

In mobile video systems powered by battery, reducing the encoder's compression energy consumption is critical to prolong its lifetime. Previous Energy-rate-distortion (E-R-D) optimization methods based on a software codec is not suitable for practical mobile camera systems because the energy consumption is too large and encoding rate is too low. In this paper, we propose an E-R-D model for the hardware codec based on the gate-level simulation framework to measure the switching activity and the energy consumption. From the proposed E-R-D model, an energy minimizing algorithm for mobile video camera sensor have been developed with the GOP (Group of Pictures) size and QP(Quantization Parameter) as run-time control variables. Our experimental results show that the proposed algorithm provides up to 31.76% of energy consumption saving while satisfying the rate and distortion constraints.

Energy Expenditure during Physically Interactive Video Game Playing in Male College Students with Different Playing Experience

ERIC Educational Resources Information Center

Sell, Katie; Lillie, Tia; Taylor, Julie

2008-01-01

Objective: Researchers have yet to explore the effect of physically interactive video game playing on energy expenditure, despite its potential for meeting current minimal daily activity and energy expenditure recommendations. Participants and Methods: Nineteen male college students-12 experienced "Dance Dance Revolution" (DDR) players and 7…

Beyond Group: Multiple Person Tracking via Minimal Topology-Energy-Variation.

PubMed

Gao, Shan; Ye, Qixiang; Xing, Junliang; Kuijper, Arjan; Han, Zhenjun; Jiao, Jianbin; Ji, Xiangyang

2017-12-01

Tracking multiple persons is a challenging task when persons move in groups and occlude each other. Existing group-based methods have extensively investigated how to make group division more accurately in a tracking-by-detection framework; however, few of them quantify the group dynamics from the perspective of targets' spatial topology or consider the group in a dynamic view. Inspired by the sociological properties of pedestrians, we propose a novel socio-topology model with a topology-energy function to factor the group dynamics of moving persons and groups. In this model, minimizing the topology-energy-variance in a two-level energy form is expected to produce smooth topology transitions, stable group tracking, and accurate target association. To search for the strong minimum in energy variation, we design the discrete group-tracklet jump moves embedded in the gradient descent method, which ensures that the moves reduce the energy variation of group and trajectory alternately in the varying topology dimension. Experimental results on both RGB and RGB-D data sets show the superiority of our proposed model for multiple person tracking in crowd scenes.

Method for non-intrusively identifying a contained material utilizing uncollided nuclear transmission measurements

DOEpatents

Morrison, John L.; Stephens, Alan G.; Grover, S. Blaine

2001-11-20

An improved nuclear diagnostic method identifies a contained target material by measuring on-axis, mono-energetic uncollided particle radiation transmitted through a target material for two penetrating radiation beam energies, and applying specially developed algorithms to estimate a ratio of macroscopic neutron cross-sections for the uncollided particle radiation at the two energies, where the penetrating radiation is a neutron beam, or a ratio of linear attenuation coefficients for the uncollided particle radiation at the two energies, where the penetrating radiation is a gamma-ray beam. Alternatively, the measurements are used to derive a minimization formula based on the macroscopic neutron cross-sections for the uncollided particle radiation at the two neutron beam energies, or the linear attenuation coefficients for the uncollided particle radiation at the two gamma-ray beam energies. A candidate target material database, including known macroscopic neutron cross-sections or linear attenuation coefficients for target materials at the selected neutron or gamma-ray beam energies, is used to approximate the estimated ratio or to solve the minimization formula, such that the identity of the contained target material is discovered.

Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

Network Modeling and Energy-Efficiency Optimization for Advanced Machine-to-Machine Sensor Networks

PubMed Central

Jung, Sungmo; Kim, Jong Hyun; Kim, Seoksoo

2012-01-01

Wireless machine-to-machine sensor networks with multiple radio interfaces are expected to have several advantages, including high spatial scalability, low event detection latency, and low energy consumption. Here, we propose a network model design method involving network approximation and an optimized multi-tiered clustering algorithm that maximizes node lifespan by minimizing energy consumption in a non-uniformly distributed network. Simulation results show that the cluster scales and network parameters determined with the proposed method facilitate a more efficient performance compared to existing methods. PMID:23202190

Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation

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

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

2016-10-15

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

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

PubMed

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

Image denoising by a direct variational minimization

NASA Astrophysics Data System (ADS)

Janev, Marko; Atanacković, Teodor; Pilipović, Stevan; Obradović, Radovan

2011-12-01

In this article we introduce a novel method for the image de-noising which combines a mathematically well-posdenes of the variational modeling with the efficiency of a patch-based approach in the field of image processing. It based on a direct minimization of an energy functional containing a minimal surface regularizer that uses fractional gradient. The minimization is obtained on every predefined patch of the image, independently. By doing so, we avoid the use of an artificial time PDE model with its inherent problems of finding optimal stopping time, as well as the optimal time step. Moreover, we control the level of image smoothing on each patch (and thus on the whole image) by adapting the Lagrange multiplier using the information on the level of discontinuities on a particular patch, which we obtain by pre-processing. In order to reduce the average number of vectors in the approximation generator and still to obtain the minimal degradation, we combine a Ritz variational method for the actual minimization on a patch, and a complementary fractional variational principle. Thus, the proposed method becomes computationally feasible and applicable for practical purposes. We confirm our claims with experimental results, by comparing the proposed method with a couple of PDE-based methods, where we get significantly better denoising results specially on the oscillatory regions.

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.

Chapter 11: Sample Design Cross-Cutting 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; Khawaja, M. Sami; Rushton, Josh

Evaluating an energy efficiency program requires assessing the total energy and demand saved through all of the energy efficiency measures provided by the program. For large programs, the direct assessment of savings for each participant would be cost-prohibitive. Even if a program is small enough that a full census could be managed, such an undertaking would almost always be an inefficient use of evaluation resources. The bulk of this chapter describes methods for minimizing and quantifying sampling error. Measurement error and regression error are discussed in various contexts in other chapters.

Charge and energy minimization in electrical/magnetic stimulation of nervous tissue

NASA Astrophysics Data System (ADS)

Jezernik, Sašo; Sinkjaer, Thomas; Morari, Manfred

2010-08-01

In this work we address the problem of stimulating nervous tissue with the minimal necessary energy at reduced/minimal charge. Charge minimization is related to a valid safety concern (avoidance and reduction of stimulation-induced tissue and electrode damage). Energy minimization plays a role in battery-driven electrical or magnetic stimulation systems (increased lifetime, repetition rates, reduction of power requirements, thermal management). Extensive new theoretical results are derived by employing an optimal control theory framework. These results include derivation of the optimal electrical stimulation waveform for a mixed energy/charge minimization problem, derivation of the charge-balanced energy-minimal electrical stimulation waveform, solutions of a pure charge minimization problem with and without a constraint on the stimulation amplitude, and derivation of the energy-minimal magnetic stimulation waveform. Depending on the set stimulus pulse duration, energy and charge reductions of up to 80% are deemed possible. Results are verified in simulations with an active, mammalian-like nerve fiber model.

Charge and energy minimization in electrical/magnetic stimulation of nervous tissue.

PubMed

Jezernik, Saso; Sinkjaer, Thomas; Morari, Manfred

2010-08-01

In this work we address the problem of stimulating nervous tissue with the minimal necessary energy at reduced/minimal charge. Charge minimization is related to a valid safety concern (avoidance and reduction of stimulation-induced tissue and electrode damage). Energy minimization plays a role in battery-driven electrical or magnetic stimulation systems (increased lifetime, repetition rates, reduction of power requirements, thermal management). Extensive new theoretical results are derived by employing an optimal control theory framework. These results include derivation of the optimal electrical stimulation waveform for a mixed energy/charge minimization problem, derivation of the charge-balanced energy-minimal electrical stimulation waveform, solutions of a pure charge minimization problem with and without a constraint on the stimulation amplitude, and derivation of the energy-minimal magnetic stimulation waveform. Depending on the set stimulus pulse duration, energy and charge reductions of up to 80% are deemed possible. Results are verified in simulations with an active, mammalian-like nerve fiber model.

Cerebella segmentation on MR images of pediatric patients with medulloblastoma

NASA Astrophysics Data System (ADS)

Shan, Zu Y.; Ji, Qing; Glass, John; Gajjar, Amar; Reddick, Wilburn E.

2005-04-01

In this study, an automated method has been developed to identify the cerebellum from T1-weighted MR brain images of patients with medulloblastoma. A new objective function that is similar to Gibbs free energy in classic physics was defined; and the brain structure delineation was viewed as a process of minimizing Gibbs free energy. We used a rigid-body registration and an active contour (snake) method to minimize the Gibbs free energy in this study. The method was applied to 20 patient data sets to generate cerebellum images and volumetric results. The generated cerebellum images were compared with two manually drawn results. Strong correlations were found between the automatically and manually generated volumetric results, the correlation coefficients with each of manual results were 0.971 and 0.974, respectively. The average Jaccard similarities with each of two manual results were 0.89 and 0.88, respectively. The average Kappa indexes with each of two manual results were 0.94 and 0.93, respectively. These results showed this method was both robust and accurate for cerebellum segmentation. The method may be applied to various research and clinical investigation in which cerebellum segmentation and quantitative MR measurement of cerebellum are needed.

10 CFR 745.110 - Expedited review procedures for certain kinds of research involving no more than minimal risk...

Code of Federal Regulations, 2011 CFR

2011-01-01

... adopt a method for keeping all members advised of research proposals which have been approved under the... 10 Energy 4 2011-01-01 2011-01-01 false Expedited review procedures for certain kinds of research involving no more than minimal risk, and for minor changes in approved research. 745.110 Section 745.110...

10 CFR 745.110 - Expedited review procedures for certain kinds of research involving no more than minimal risk...

Code of Federal Regulations, 2010 CFR

2010-01-01

... adopt a method for keeping all members advised of research proposals which have been approved under the... 10 Energy 4 2010-01-01 2010-01-01 false Expedited review procedures for certain kinds of research involving no more than minimal risk, and for minor changes in approved research. 745.110 Section 745.110...

Controlled sound field with a dual layer loudspeaker array

NASA Astrophysics Data System (ADS)

Shin, Mincheol; Fazi, Filippo M.; Nelson, Philip A.; Hirono, Fabio C.

2014-08-01

Controlled sound interference has been extensively investigated using a prototype dual layer loudspeaker array comprised of 16 loudspeakers. Results are presented for measures of array performance such as input signal power, directivity of sound radiation and accuracy of sound reproduction resulting from the application of conventional control methods such as minimization of error in mean squared pressure, maximization of energy difference and minimization of weighted pressure error and energy. Procedures for selecting the tuning parameters have also been introduced. With these conventional concepts aimed at the production of acoustically bright and dark zones, all the control methods used require a trade-off between radiation directivity and reproduction accuracy in the bright zone. An alternative solution is proposed which can achieve better performance based on the measures presented simultaneously by inserting a low priority zone named as the “gray” zone. This involves the weighted minimization of mean-squared errors in both bright and dark zones together with the gray zone in which the minimization error is given less importance. This results in the production of directional bright zone in which the accuracy of sound reproduction is maintained with less required input power. The results of simulations and experiments are shown to be in excellent agreement.

Guidance and Control of an Autonomous Soaring Vehicle with Flight Test Results

NASA Technical Reports Server (NTRS)

Allen, Michael J.

2007-01-01

A guidance and control method was developed to detect and exploit thermals for energy gain. Latency in energy rate estimation degraded performance. The concept of a UAV harvesting energy from the atmosphere has been shown to be feasible with existing technology. Many UAVs have similar mission constraints to birds and sailplanes. a) Surveillance; b) Point to point flight with minimal energy; and c) Increased ground speed.

Deployment Analysis of a Simple Tape-Spring Hinge Using Probabilistic Methods

NASA Technical Reports Server (NTRS)

Lyle, Karen H.; Horta, Lucas G.

2012-01-01

Acceptance of new deployable structures architectures and concepts requires validated design methods to minimize the expense involved with technology validation flight testing. Deployable concepts for large lightweight spacecraft include booms, antennae, and masts. This paper explores the implementation of probabilistic methods in the design process for the deployment of a strain-energy mechanism, specifically a simple tape-spring hinge. Strain-energy mechanisms are attractive for deployment in very lightweight systems because they do not require the added mass and complexity associated with motors and controllers. However, designers are hesitant to include free deployment, strain-energy mechanisms because of the potential for uncontrolled behavior. In the example presented here, the tapespring cross-sectional dimensions have been varied and a target displacement during deployment has been selected as the design metric. Specifically, the tape-spring should reach the final position in the shortest time with the minimal amount of overshoot and oscillations. Surrogate models have been used to reduce computational expense. Parameter values to achieve the target response have been computed and used to demonstrate the approach. Based on these results, the application of probabilistic methods for design of a tape-spring hinge has shown promise as a means of designing strain-energy components for more complex space concepts.

Optimization of Operating Parameters for Minimum Mechanical Specific Energy in Drilling

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

Hamrick, Todd

2011-01-01

Efficiency in drilling is measured by Mechanical Specific Energy (MSE). MSE is the measure of the amount of energy input required to remove a unit volume of rock, expressed in units of energy input divided by volume removed. It can be expressed mathematically in terms of controllable parameters; Weight on Bit, Torque, Rate of Penetration, and RPM. It is well documented that minimizing MSE by optimizing controllable factors results in maximum Rate of Penetration. Current methods for computing MSE make it possible to minimize MSE in the field only through a trial-and-error process. This work makes it possible to computemore » the optimum drilling parameters that result in minimum MSE. The parameters that have been traditionally used to compute MSE are interdependent. Mathematical relationships between the parameters were established, and the conventional MSE equation was rewritten in terms of a single parameter, Weight on Bit, establishing a form that can be minimized mathematically. Once the optimum Weight on Bit was determined, the interdependent relationship that Weight on Bit has with Torque and Penetration per Revolution was used to determine optimum values for those parameters for a given drilling situation. The improved method was validated through laboratory experimentation and analysis of published data. Two rock types were subjected to four treatments each, and drilled in a controlled laboratory environment. The method was applied in each case, and the optimum parameters for minimum MSE were computed. The method demonstrated an accurate means to determine optimum drilling parameters of Weight on Bit, Torque, and Penetration per Revolution. A unique application of micro-cracking is also presented, which demonstrates that rock failure ahead of the bit is related to axial force more than to rotation speed.« less

Stochastic multi-objective model for optimal energy exchange optimization of networked microgrids with presence of renewable generation under risk-based strategies.

PubMed

Gazijahani, Farhad Samadi; Ravadanegh, Sajad Najafi; Salehi, Javad

2018-02-01

The inherent volatility and unpredictable nature of renewable generations and load demand pose considerable challenges for energy exchange optimization of microgrids (MG). To address these challenges, this paper proposes a new risk-based multi-objective energy exchange optimization for networked MGs from economic and reliability standpoints under load consumption and renewable power generation uncertainties. In so doing, three various risk-based strategies are distinguished by using conditional value at risk (CVaR) approach. The proposed model is specified as a two-distinct objective function. The first function minimizes the operation and maintenance costs, cost of power transaction between upstream network and MGs as well as power loss cost, whereas the second function minimizes the energy not supplied (ENS) value. Furthermore, the stochastic scenario-based approach is incorporated into the approach in order to handle the uncertainty. Also, Kantorovich distance scenario reduction method has been implemented to reduce the computational burden. Finally, non-dominated sorting genetic algorithm (NSGAII) is applied to minimize the objective functions simultaneously and the best solution is extracted by fuzzy satisfying method with respect to risk-based strategies. To indicate the performance of the proposed model, it is performed on the modified IEEE 33-bus distribution system and the obtained results show that the presented approach can be considered as an efficient tool for optimal energy exchange optimization of MGs. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

Free Energy Computations by Minimization of Kullback-Leibler Divergence: An Efficient Adaptive Biasing Potential Method for Sparse Representations

DTIC Science & Technology

2011-10-14

landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and...statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy...experimentally, to characterize global changes as well as investigate relative stabilities. In most applications, a brute- force computation based on

Theory of Disk-to-Vesicle Transformation

NASA Astrophysics Data System (ADS)

Li, Jianfeng; Shi, An-Chang

2009-03-01

Self-assembled membranes from amphiphilic molecules, such as lipids and block copolymers, can assume a variety of morphologies dictated by energy minimization of system. The membrane energy is characterized by a bending modulus (κ), a Gaussian modulus (κG), and the line tension (γ) of the edge. Two basic morphologies of membranes are flat disks that minimize the bending energy at the cost of the edge energy, and enclosed vesicles that minimize the edge energy at the cost of bending energy. In our work, the transition from disk to vesicle is studied theoretically using the string method, which is designed to find the minimum energy path (MEP) or the most probable transition path between two local minima of an energy landscape. Previous studies of disk-to-vesicle transition usually approximate the transitional states by a series of spherical cups, and found that the spherical cups do not correspond to stable or meta-stable states of the system. Our calculation demonstrates that the intermediate shapes along the MEP are very different from spherical cups. Furthermore, some of these transitional states can be meta-stable. The disk-to-vesicle transition pathways are governed by two scaled parameters, κG/κ and γR0/4κ, where R0 is the radius of the disk. In particular, a meta-stable intermediate state is predicted, which may correspond to the open morphologies observed in experiments and simulations.

Power Generation by Harvesting Ambient Energy with a Micro-Electromagnetic Generator

DTIC Science & Technology

2009-03-01

more applicable at the micro scale are also being investigated including piezoelectric and electrostatics. Solar energy harvesting is a proven method. It...with IC circuitry. 6.2.7 Piezoelectric Research. In Chapter 2, energy harvesting through the use of piezoelectric materials was briefly discussed. A... piezoelectric harvesters require minimal movement for power generation, whereas an electromagnet generator generally requires significant mechanical motion in

Smart HVAC Control in IoT: Energy Consumption Minimization with User Comfort Constraints

PubMed Central

Verikoukis, Christos

2014-01-01

Smart grid is one of the main applications of the Internet of Things (IoT) paradigm. Within this context, this paper addresses the efficient energy consumption management of heating, ventilation, and air conditioning (HVAC) systems in smart grids with variable energy price. To that end, first, we propose an energy scheduling method that minimizes the energy consumption cost for a particular time interval, taking into account the energy price and a set of comfort constraints, that is, a range of temperatures according to user's preferences for a given room. Then, we propose an energy scheduler where the user may select to relax the temperature constraints to save more energy. Moreover, thanks to the IoT paradigm, the user may interact remotely with the HVAC control system. In particular, the user may decide remotely the temperature of comfort, while the temperature and energy consumption information is sent through Internet and displayed at the end user's device. The proposed algorithms have been implemented in a real testbed, highlighting the potential gains that can be achieved in terms of both energy and cost. PMID:25054163

Smart HVAC control in IoT: energy consumption minimization with user comfort constraints.

PubMed

Serra, Jordi; Pubill, David; Antonopoulos, Angelos; Verikoukis, Christos

2014-01-01

Smart grid is one of the main applications of the Internet of Things (IoT) paradigm. Within this context, this paper addresses the efficient energy consumption management of heating, ventilation, and air conditioning (HVAC) systems in smart grids with variable energy price. To that end, first, we propose an energy scheduling method that minimizes the energy consumption cost for a particular time interval, taking into account the energy price and a set of comfort constraints, that is, a range of temperatures according to user's preferences for a given room. Then, we propose an energy scheduler where the user may select to relax the temperature constraints to save more energy. Moreover, thanks to the IoT paradigm, the user may interact remotely with the HVAC control system. In particular, the user may decide remotely the temperature of comfort, while the temperature and energy consumption information is sent through Internet and displayed at the end user's device. The proposed algorithms have been implemented in a real testbed, highlighting the potential gains that can be achieved in terms of both energy and cost.

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

Numerical solution of the nonlinear Schrodinger equation by feedforward neural networks

NASA Astrophysics Data System (ADS)

Shirvany, Yazdan; Hayati, Mohsen; Moradian, Rostam

2008-12-01

We present a method to solve boundary value problems using artificial neural networks (ANN). A trial solution of the differential equation is written as a feed-forward neural network containing adjustable parameters (the weights and biases). From the differential equation and its boundary conditions we prepare the energy function which is used in the back-propagation method with momentum term to update the network parameters. We improved energy function of ANN which is derived from Schrodinger equation and the boundary conditions. With this improvement of energy function we can use unsupervised training method in the ANN for solving the equation. Unsupervised training aims to minimize a non-negative energy function. We used the ANN method to solve Schrodinger equation for few quantum systems. Eigenfunctions and energy eigenvalues are calculated. Our numerical results are in agreement with their corresponding analytical solution and show the efficiency of ANN method for solving eigenvalue problems.

Method for protein structure alignment

DOEpatents

Blankenbecler, Richard; Ohlsson, Mattias; Peterson, Carsten; Ringner, Markus

2005-02-22

This invention provides a method for protein structure alignment. More particularly, the present invention provides a method for identification, classification and prediction of protein structures. The present invention involves two key ingredients. First, an energy or cost function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. Second, a minimization of the energy or cost function by an iterative method, where in each iteration (1) a mean field method is employed for the assignment variables and (2) exact rotation and/or translation of atomic coordinates is performed, weighted with the corresponding assignment variables.

Thermochemical Production of Hydrogen from Water.

ERIC Educational Resources Information Center

Bamberger, C. E.; And Others

1978-01-01

Discusses the possible advantages of decomposing water by means of thermochemical cycles. Explains that, if energy consumption can be minimized, this method is capable of producing hydrogen more efficiently than electrolysis. (GA)

NECAP 4.1: NASA's Energy-Cost Analysis Program fast input manual and example

NASA Technical Reports Server (NTRS)

Jensen, R. N.; Miner, D. L.

1982-01-01

NASA's Energy-Cost Analysis Program (NECAP) is a powerful computerized method to determine and to minimize building energy consumption. The program calculates hourly heat gain or losses taking into account the building thermal resistance and mass, using hourly weather and a response factor method. Internal temperatures are allowed to vary in accordance with thermostat settings and equipment capacity. NECAP 4.1 has a simplified input procedure and numerous other technical improvements. A very short input method is provided. It is limited to a single zone building. The user must still describe the building's outside geometry and select the type of system to be used.

Method of optimizing performance of Rankine cycle power plants

DOEpatents

Pope, William L.; Pines, Howard S.; Doyle, Padraic A.; Silvester, Lenard F.

1982-01-01

A method for efficiently operating a Rankine cycle power plant (10) to maximize fuel utilization efficiency or energy conversion efficiency or minimize costs by selecting a turbine (22) fluid inlet state which is substantially in the area adjacent and including the transposed critical temperature line (46).

Equilibrium of fluid membranes endowed with orientational order

NASA Astrophysics Data System (ADS)

Kumar Alageshan, Jaya; Chakrabarti, Buddhapriya; Hatwalne, Yashodhan

2017-04-01

Minimization of the low-temperature elastic free-energy functional of orientationlly ordered membranes involves independent variation of the membrane-shape, while keeping the orientational order on it (its texture) fixed. We propose an operational, coordinate-independent method for implementing such a variation. Using the Nelson-Peliti formulation of elasticity that emphasizes the interplay between geometry, topology, and thermal fluctuations of orientationally ordered membranes, we minimize the elastic free energy to obtain equations governing their equilibrium shape, together with associated free boundary conditions. Our results are essential for understanding and predicting equilibrium shapes as well as textures of membranes and vesicles; particularly under conditions in which shape deformations are large.

Spot-shadowing optimization to mitigate damage growth in a high-energy-laser amplifier chain.

PubMed

Bahk, Seung-Whan; Zuegel, Jonathan D; Fienup, James R; Widmayer, C Clay; Heebner, John

2008-12-10

A spot-shadowing technique to mitigate damage growth in a high-energy laser is studied. Its goal is to minimize the energy loss and undesirable hot spots in intermediate planes of the laser. A nonlinear optimization algorithm solves for the complex fields required to mitigate damage growth in the National Ignition Facility amplifier chain. The method is generally applicable to any large fusion laser.

Mechanical Properties of Porous, High Temperature Structural Materials: Sources of Toughness in Reaction Bonded Silicon Nitride.

DTIC Science & Technology

1995-10-15

tensile extension. At each level of externally imposed displacements, internal equilibrium was achieved by a conjugate gradient method of energy...indentation cracks viewed by TEM. This could be due to either weaker grain boundaries or due to grain level internal stresses of misfit. The fact... internally using the conjugate gradient method until the overall elastic strain energy function 4 was minimized for a unit level of border displacement which

Markov random field model-based edge-directed image interpolation.

PubMed

Li, Min; Nguyen, Truong Q

2008-07-01

This paper presents an edge-directed image interpolation algorithm. In the proposed algorithm, the edge directions are implicitly estimated with a statistical-based approach. In opposite to explicit edge directions, the local edge directions are indicated by length-16 weighting vectors. Implicitly, the weighting vectors are used to formulate geometric regularity (GR) constraint (smoothness along edges and sharpness across edges) and the GR constraint is imposed on the interpolated image through the Markov random field (MRF) model. Furthermore, under the maximum a posteriori-MRF framework, the desired interpolated image corresponds to the minimal energy state of a 2-D random field given the low-resolution image. Simulated annealing methods are used to search for the minimal energy state from the state space. To lower the computational complexity of MRF, a single-pass implementation is designed, which performs nearly as well as the iterative optimization. Simulation results show that the proposed MRF model-based edge-directed interpolation method produces edges with strong geometric regularity. Compared to traditional methods and other edge-directed interpolation methods, the proposed method improves the subjective quality of the interpolated edges while maintaining a high PSNR level.

Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

NASA Astrophysics Data System (ADS)

Leal, Allan M. M.; Kulik, Dmitrii A.; Kosakowski, Georg; Saar, Martin O.

2016-10-01

We present an extended law of mass-action (xLMA) method for multiphase equilibrium calculations and apply it in the context of reactive transport modeling. This extended LMA formulation differs from its conventional counterpart in that (i) it is directly derived from the Gibbs energy minimization (GEM) problem (i.e., the fundamental problem that describes the state of equilibrium of a chemical system under constant temperature and pressure); and (ii) it extends the conventional mass-action equations with Lagrange multipliers from the Gibbs energy minimization problem, which can be interpreted as stability indices of the chemical species. Accounting for these multipliers enables the method to determine all stable phases without presuming their types (e.g., aqueous, gaseous) or their presence in the equilibrium state. Therefore, the here proposed xLMA method inherits traits of Gibbs energy minimization algorithms that allow it to naturally detect the phases present in equilibrium, which can be single-component phases (e.g., pure solids or liquids) or non-ideal multi-component phases (e.g., aqueous, melts, gaseous, solid solutions, adsorption, or ion exchange). Moreover, our xLMA method requires no technique that tentatively adds or removes reactions based on phase stability indices (e.g., saturation indices for minerals), since the extended mass-action equations are valid even when their corresponding reactions involve unstable species. We successfully apply the proposed method to a reactive transport modeling problem in which we use PHREEQC and GEMS as alternative backends for the calculation of thermodynamic properties such as equilibrium constants of reactions, standard chemical potentials of species, and activity coefficients. Our tests show that our algorithm is efficient and robust for demanding applications, such as reactive transport modeling, where it converges within 1-3 iterations in most cases. The proposed xLMA method is implemented in Reaktoro, a unified open-source framework for modeling chemically reactive systems.

Method of optimizing performance of Rankine cycle power plants. [US DOE Patent

DOEpatents

Pope, W.L.; Pines, H.S.; Doyle, P.A.; Silvester, L.F.

1980-06-23

A method is described for efficiently operating a Rankine cycle power plant to maximize fuel utilization efficiency or energy conversion efficiency or minimize costs by selecting a turbine fluid inlet state which is substantially on the area adjacent and including the transposed critical temperature line.

Corrected black hole thermodynamics in Damour-Ruffini’s method with generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Zhou, Shiwei; Chen, Ge-Rui

Recently, some approaches to quantum gravity indicate that a minimal measurable length lp ˜ 10-35 should be considered, a direct implication of the minimal measurable length is the generalized uncertainty principle (GUP). Taking the effect of GUP into account, Hawking radiation of massless scalar particles from a Schwarzschild black hole is investigated by the use of Damour-Ruffini’s method. The original Klein-Gordon equation is modified. It is obtained that the corrected Hawking temperature is related to the energy of emitting particles. Some discussions appear in the last section.

Optimum Solar Conversion Cell Configurations

NASA Technical Reports Server (NTRS)

Chen, Bin (Inventor)

2015-01-01

Methods for maximizing a fraction of light energy absorbed in each of three classes of light concentrators (rectangular parallelepipeds, paraboloids and prisms) by choice of incident angle of radiation and of one or more geometrical or physical parameters (absorber thickness, paraboloid dimensions, location of paraboloid focus, prism angles, concentrator material, cladding, prism angles, etc.). Alternatively, the light energy absorbed plus the light energy that escapes through non-total internal reflection within the light concentrator can be minimized.

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

Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu; Phanish, Deepa

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-ordermore » finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.« less

Gauss Seidel-type methods for energy states of a multi-component Bose Einstein condensate

NASA Astrophysics Data System (ADS)

Chang, Shu-Ming; Lin, Wen-Wei; Shieh, Shih-Feng

2005-01-01

In this paper, we propose two iterative methods, a Jacobi-type iteration (JI) and a Gauss-Seidel-type iteration (GSI), for the computation of energy states of the time-independent vector Gross-Pitaevskii equation (VGPE) which describes a multi-component Bose-Einstein condensate (BEC). A discretization of the VGPE leads to a nonlinear algebraic eigenvalue problem (NAEP). We prove that the GSI method converges locally and linearly to a solution of the NAEP if and only if the associated minimized energy functional problem has a strictly local minimum. The GSI method can thus be used to compute ground states and positive bound states, as well as the corresponding energies of a multi-component BEC. Numerical experience shows that the GSI converges much faster than JI and converges globally within 10-20 steps.

NECAP 4.1: NASA's energy-cost analysis program user's manual

NASA Technical Reports Server (NTRS)

Jensen, R. N.; Henninger, R. H.; Miner, D. L.

1983-01-01

The Enery Cost Analysis Program (NECAP) is a powerful computerized method to determine and to minimize building energy consumption. The program calculates hourly heat gain or losses taking into account the building thermal resistance and mass, using hourly weather and a "response factor' method. Internal temperatures are allowed to vary in accordance with thermostat settings and equipment capacity. A simplified input procedure and numerous other technical improvements are presented. This Users Manual describes the program and provides examples.

Optimization of Stability Constrained Geometrically Nonlinear Shallow Trusses Using an Arc Length Sparse Method with a Strain Energy Density Approach

NASA Technical Reports Server (NTRS)

Hrinda, Glenn A.; Nguyen, Duc T.

2008-01-01

A technique for the optimization of stability constrained geometrically nonlinear shallow trusses with snap through behavior is demonstrated using the arc length method and a strain energy density approach within a discrete finite element formulation. The optimization method uses an iterative scheme that evaluates the design variables' performance and then updates them according to a recursive formula controlled by the arc length method. A minimum weight design is achieved when a uniform nonlinear strain energy density is found in all members. This minimal condition places the design load just below the critical limit load causing snap through of the structure. The optimization scheme is programmed into a nonlinear finite element algorithm to find the large strain energy at critical limit loads. Examples of highly nonlinear trusses found in literature are presented to verify the method.

MO-FG-204-01: Improved Noise Suppression for Dual-Energy CT Through Entropy Minimization

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

Petrongolo, M; Zhu, L

2015-06-15

Purpose: In dual energy CT (DECT), noise amplification during signal decomposition significantly limits the utility of basis material images. Since clinically relevant objects contain a limited number of materials, we propose to suppress noise for DECT based on image entropy minimization. An adaptive weighting scheme is employed during noise suppression to improve decomposition accuracy with limited effect on spatial resolution and image texture preservation. Methods: From decomposed images, we first generate a 2D plot of scattered data points, using basis material densities as coordinates. Data points representing the same material generate a highly asymmetric cluster. We orient an axis bymore » minimizing the entropy in a 1D histogram of these points projected onto the axis. To suppress noise, we replace pixel values of decomposed images with center-of-mass values in the direction perpendicular to the optimal axis. To limit errors due to cluster overlap, we weight each data point’s contribution based on its high and low energy CT values and location within the image. The proposed method’s performance is assessed on physical phantom studies. Electron density is used as the quality metric for decomposition accuracy. Our results are compared to those without noise suppression and with a recently developed iterative method. Results: The proposed method reduces noise standard deviations of the decomposed images by at least one order of magnitude. On the Catphan phantom, this method greatly preserves the spatial resolution and texture of the CT images and limits induced error in measured electron density to below 1.2%. In the head phantom study, the proposed method performs the best in retaining fine, intricate structures. Conclusion: The entropy minimization based algorithm with adaptive weighting substantially reduces DECT noise while preserving image spatial resolution and texture. Future investigations will include extensive investigations on material decomposition accuracy that go beyond the current electron density calculations. This work was supported in part by the National Institutes of Health (NIH) under Grant Number R21 EB012700.« less

An energy-optimal solution for transportation control of cranes with double pendulum dynamics: Design and experiments

NASA Astrophysics Data System (ADS)

Sun, Ning; Wu, Yiming; Chen, He; Fang, Yongchun

2018-03-01

Underactuated cranes play an important role in modern industry. Specifically, in most situations of practical applications, crane systems exhibit significant double pendulum characteristics, which makes the control problem quite challenging. Moreover, most existing planners/controllers obtained with standard methods/techniques for double pendulum cranes cannot minimize the energy consumption when fulfilling the transportation tasks. Therefore, from a practical perspective, this paper proposes an energy-optimal solution for transportation control of double pendulum cranes. By applying the presented approach, the transportation objective, including fast trolley positioning and swing elimination, is achieved with minimized energy consumption, and the residual oscillations are suppressed effectively with all the state constrains being satisfied during the entire transportation process. As far as we know, this is the first energy-optimal solution for transportation control of underactuated double pendulum cranes with various state and control constraints. Hardware experimental results are included to verify the effectiveness of the proposed approach, whose superior performance is reflected by being experimentally compared with some comparative controllers.

Shape-based diffeomorphic registration on hippocampal surfaces using Beltrami holomorphic flow.

PubMed

Lui, Lok Ming; Wong, Tsz Wai; Thompson, Paul; Chan, Tony; Gu, Xianfeng; Yau, Shing-Tung

2010-01-01

We develop a new algorithm to automatically register hippocampal (HP) surfaces with complete geometric matching, avoiding the need to manually label landmark features. A good registration depends on a reasonable choice of shape energy that measures the dissimilarity between surfaces. In our work, we first propose a complete shape index using the Beltrami coefficient and curvatures, which measures subtle local differences. The proposed shape energy is zero if and only if two shapes are identical up to a rigid motion. We then seek the best surface registration by minimizing the shape energy. We propose a simple representation of surface diffeomorphisms using Beltrami coefficients, which simplifies the optimization process. We then iteratively minimize the shape energy using the proposed Beltrami Holomorphic flow (BHF) method. Experimental results on 212 HP of normal and diseased (Alzheimer's disease) subjects show our proposed algorithm is effective in registering HP surfaces with complete geometric matching. The proposed shape energy can also capture local shape differences between HP for disease analysis.

What energy functions can be minimized via graph cuts?

PubMed

Kolmogorov, Vladimir; Zabih, Ramin

2004-02-01

In the last few years, several new algorithms based on graph cuts have been developed to solve energy minimization problems in computer vision. Each of these techniques constructs a graph such that the minimum cut on the graph also minimizes the energy. Yet, because these graph constructions are complex and highly specific to a particular energy function, graph cuts have seen limited application to date. In this paper, we give a characterization of the energy functions that can be minimized by graph cuts. Our results are restricted to functions of binary variables. However, our work generalizes many previous constructions and is easily applicable to vision problems that involve large numbers of labels, such as stereo, motion, image restoration, and scene reconstruction. We give a precise characterization of what energy functions can be minimized using graph cuts, among the energy functions that can be written as a sum of terms containing three or fewer binary variables. We also provide a general-purpose construction to minimize such an energy function. Finally, we give a necessary condition for any energy function of binary variables to be minimized by graph cuts. Researchers who are considering the use of graph cuts to optimize a particular energy function can use our results to determine if this is possible and then follow our construction to create the appropriate graph. A software implementation is freely available.

Utilization of Optimization for Design of Morphing Wing Structures for Enhanced Flight

NASA Astrophysics Data System (ADS)

Detrick, Matthew Scott

Conventional aircraft control surfaces constrain maneuverability. This work is a comprehensive study that looks at both smart material and conventional actuation methods to achieve wing twist to potentially improve flight capability using minimal actuation energy while allowing minimal wing deformation under aerodynamic loading. A continuous wing is used in order to reduce drag while allowing the aircraft to more closely approximate the wing deformation used by birds while loitering. The morphing wing for this work consists of a skin supported by an underlying truss structure whose goal is to achieve a given roll moment using less actuation energy than conventional control surfaces. A structural optimization code has been written in order to achieve minimal wing deformation under aerodynamic loading while allowing wing twist under actuation. The multi-objective cost function for the optimization consists of terms that ensure small deformation under aerodynamic loading, small change in airfoil shape during wing twist, a linear variation of wing twist along the length of the wing, small deviation from the desired wing twist, minimal number of truss members, minimal wing weight, and minimal actuation energy. Hydraulic cylinders and a two member linkage driven by a DC motor are tested separately to provide actuation. Since the goal of the current work is simply to provide a roll moment, only one actuator is implemented along the wing span. Optimization is also used to find the best location within the truss structure for the actuator. The active structure produced by optimization is then compared to simulated and experimental results from other researchers as well as characteristics of conventional aircraft.

Energy Savings in Cellular Networks Based on Space-Time Structure of Traffic Loads

NASA Astrophysics Data System (ADS)

Sun, Jingbo; Wang, Yue; Yuan, Jian; Shan, Xiuming

Since most of energy consumed by the telecommunication infrastructure is due to the Base Transceiver Station (BTS), switching off BTSs when traffic load is low has been recognized as an effective way of saving energy. In this letter, an energy saving scheme is proposed to minimize the number of active BTSs based on the space-time structure of traffic loads as determined by principal component analysis. Compared to existing methods, our approach models traffic loads more accurately, and has a much smaller input size. As it is implemented in an off-line manner, our scheme also avoids excessive communications and computing overheads. Simulation results show that the proposed method has a comparable performance in energy savings.

The trust-region self-consistent field method in Kohn-Sham density-functional theory.

PubMed

Thøgersen, Lea; Olsen, Jeppe; Köhn, Andreas; Jørgensen, Poul; Sałek, Paweł; Helgaker, Trygve

2005-08-15

The trust-region self-consistent field (TRSCF) method is extended to the optimization of the Kohn-Sham energy. In the TRSCF method, both the Roothaan-Hall step and the density-subspace minimization step are replaced by trust-region optimizations of local approximations to the Kohn-Sham energy, leading to a controlled, monotonic convergence towards the optimized energy. Previously the TRSCF method has been developed for optimization of the Hartree-Fock energy, which is a simple quadratic function in the density matrix. However, since the Kohn-Sham energy is a nonquadratic function of the density matrix, the local energy functions must be generalized for use with the Kohn-Sham model. Such a generalization, which contains the Hartree-Fock model as a special case, is presented here. For comparison, a rederivation of the popular direct inversion in the iterative subspace (DIIS) algorithm is performed, demonstrating that the DIIS method may be viewed as a quasi-Newton method, explaining its fast local convergence. In the global region the convergence behavior of DIIS is less predictable. The related energy DIIS technique is also discussed and shown to be inappropriate for the optimization of the Kohn-Sham energy.

The application of nonlinear programming and collocation to optimal aeroassisted orbital transfers

NASA Astrophysics Data System (ADS)

Shi, Y. Y.; Nelson, R. L.; Young, D. H.; Gill, P. E.; Murray, W.; Saunders, M. A.

1992-01-01

Sequential quadratic programming (SQP) and collocation of the differential equations of motion were applied to optimal aeroassisted orbital transfers. The Optimal Trajectory by Implicit Simulation (OTIS) computer program codes with updated nonlinear programming code (NZSOL) were used as a testbed for the SQP nonlinear programming (NLP) algorithms. The state-of-the-art sparse SQP method is considered to be effective for solving large problems with a sparse matrix. Sparse optimizers are characterized in terms of memory requirements and computational efficiency. For the OTIS problems, less than 10 percent of the Jacobian matrix elements are nonzero. The SQP method encompasses two phases: finding an initial feasible point by minimizing the sum of infeasibilities and minimizing the quadratic objective function within the feasible region. The orbital transfer problem under consideration involves the transfer from a high energy orbit to a low energy orbit.

Equivalency principle for magnetoelectroelastic multiferroics with arbitrary microstructure: The phase field approach

NASA Astrophysics Data System (ADS)

Ni, Yong; He, Linghui; Khachaturyan, Armen G.

2010-07-01

A phase field method is proposed to determine the equilibrium fields of a magnetoelectroelastic multiferroic with arbitrarily distributed constitutive constants under applied loadings. This method is based on a developed generalized Eshelby's equivalency principle, in which the elastic strain, electrostatic, and magnetostatic fields at the equilibrium in the original heterogeneous system are exactly the same as those in an equivalent homogeneous magnetoelectroelastic coupled or uncoupled system with properly chosen distributed effective eigenstrain, polarization, and magnetization fields. Finding these effective fields fully solves the equilibrium elasticity, electrostatics, and magnetostatics in the original heterogeneous multiferroic. The paper formulates a variational principle proving that the effective fields are minimizers of appropriate close-form energy functional. The proposed phase field approach produces the energy minimizing effective fields (and thus solving the general multiferroic problem) as a result of artificial relaxation process described by the Ginzburg-Landau-Khalatnikov kinetic equations.

An optimal open/closed-loop control method with application to a pre-stressed thin duralumin plate

NASA Astrophysics Data System (ADS)

Nadimpalli, Sruthi Raju

The excessive vibrations of a pre-stressed duralumin plate, suppressed by a combination of open-loop and closed-loop controls, also known as open/closed-loop control, is studied in this thesis. The two primary steps involved in this process are: Step (I) with an assumption that the closed-loop control law is proportional, obtain the optimal open-loop control by direct minimization of the performance measure consisting of energy at terminal time and a penalty on open-loop control force via calculus of variations. If the performance measure also involves a penalty on closed-loop control effort then a Fourier based method is utilized. Step (II) the energy at terminal time is minimized numerically to obtain optimal values of feedback gains. The optimal closed-loop control gains obtained are used to describe the displacement and the velocity of open-loop, closed-loop and open/closed-loop controlled duralumin plate.

Optimization of simultaneous tritium–radiocarbon internal gas proportional counting

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

Bonicalzi, R. M.; Aalseth, C. E.; Day, A. R.

Specific environmental applications can benefit from dual tritium and radiocarbon measurements in a single compound. Assuming typical environmental levels, it is often the low tritium activity relative to the higher radiocarbon activity that limits the dual measurement. In this paper, we explore the parameter space for a combined tritium and radiocarbon measurement using a methane sample mixed with an argon fill gas in low-background proportional counters of a specific design. We present an optimized methane percentage, detector fill pressure, and analysis energy windows to maximize measurement sensitivity while minimizing count time. The final optimized method uses a 9-atm fill ofmore » P35 (35% methane, 65% argon), and a tritium analysis window from 1.5 to 10.3 keV, which stops short of the tritium beta decay endpoint energy of 18.6 keV. This method optimizes tritium counting efficiency while minimizing radiocarbon beta decay interference.« less

Minimization of the energy loss of nuclear power plants in case of partial in-core monitoring system failure

NASA Astrophysics Data System (ADS)

Zagrebaev, A. M.; Ramazanov, R. N.; Lunegova, E. A.

2017-01-01

In this paper we consider the optimization problem minimize of the energy loss of nuclear power plants in case of partial in-core monitoring system failure. It is possible to continuation of reactor operation at reduced power or total replacement of the channel neutron measurements, requiring shutdown of the reactor and the stock of detectors. This article examines the reconstruction of the energy release in the core of a nuclear reactor on the basis of the indications of height sensors. The missing measurement information can be reconstructed by mathematical methods, and replacement of the failed sensors can be avoided. It is suggested that a set of ‘natural’ functions determined by means of statistical estimates obtained from archival data be constructed. The procedure proposed makes it possible to reconstruct the field even with a significant loss of measurement information. Improving the accuracy of the restoration of the neutron flux density in partial loss of measurement information to minimize the stock of necessary components and the associated losses.

A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates

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

Wang, Hanquan, E-mail: hanquan.wang@gmail.com; Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221

In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can bemore » computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.« less

Application of the moving frame method to deformed Willmore surfaces in space forms

NASA Astrophysics Data System (ADS)

Paragoda, Thanuja

2018-06-01

The main goal of this paper is to use the theory of exterior differential forms in deriving variations of the deformed Willmore energy in space forms and study the minimizers of the deformed Willmore energy in space forms. We derive both first and second order variations of deformed Willmore energy in space forms explicitly using moving frame method. We prove that the second order variation of deformed Willmore energy depends on the intrinsic Laplace Beltrami operator, the sectional curvature and some special operators along with mean and Gauss curvatures of the surface embedded in space forms, while the first order variation depends on the extrinsic Laplace Beltrami operator.

Characteristic features of a high-energy x-ray spectra estimation method based on the Waggener iterative perturbation principle

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

Iwasaki, Akira; Kubota, Mamoru; Hirota, Junichi

2006-11-15

We have redeveloped a high-energy x-ray spectra estimation method reported by Iwasaki et al. [A. Iwasaki, H. Matsutani, M. Kubota, A. Fujimori, K. Suzaki, and Y. Abe, Radiat. Phys. Chem. 67, 81-91 (2003)]. The method is based on the iterative perturbation principle to minimize differences between measured and calculated transmission curves, originally proposed by Waggener et al. [R. G. Waggener, M. M. Blough, J. A. Terry, D. Chen, N. E. Lee, S. Zhang, and W. D. McDavid, Med. Phys. 26, 1269-1278 (1999)]. The method can estimate spectra applicable for media at least from water to lead using only about tenmore » energy bins. Estimating spectra of 4-15 MV x-ray beams from a linear accelerator, we describe characteristic features of the method with regard to parameters including the prespectrum, number of transmission measurements, number of energy bins, energy bin widths, and artifactual bipeaked spectrum production.« less

Stability analysis for non-minimally coupled dark energy models in the Palatini formalism

NASA Astrophysics Data System (ADS)

Wang, Zuobin; Wu, Puxun; Yu, Hongwei

2018-06-01

In this paper, we use the method of global analysis to study the stability of de-Sitter solutions in an universe dominated by a scalar field dark energy, which couples non-minimally with the Ricci scalar defined in the Palatini formalism. Effective potential and phase-space diagrams are introduced to describe qualitatively the de-Sitter solutions and their stabilities. We find that for the simple power-law function V(φ)=V0φn there are no stable de-Sitter solutions. While for some more complicated potentials, i.e. V(φ)=V0φn+Λ and V(φ)=V0 (e ^{-λφ}+e^{λφ)2, stable de-Sitter solutions can exist.

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

PubMed

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model are in good agreement with the experimental values. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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.

Dimension Reduction for the Landau-de Gennes Model in Planar Nematic Thin Films

NASA Astrophysics Data System (ADS)

Golovaty, Dmitry; Montero, José Alberto; Sternberg, Peter

2015-12-01

We use the method of Γ -convergence to study the behavior of the Landau-de Gennes model for a nematic liquid crystalline film in the limit of vanishing thickness. In this asymptotic regime, surface energy plays a greater role, and we take particular care in understanding its influence on the structure of the minimizers of the derived two-dimensional energy. We assume general weak anchoring conditions on the top and the bottom surfaces of the film and the strong Dirichlet boundary conditions on the lateral boundary of the film. The constants in the weak anchoring conditions are chosen so as to enforce that a surface-energy-minimizing nematic Q-tensor has the normal to the film as one of its eigenvectors. We establish a general convergence result and then discuss the limiting problem in several parameter regimes.

FEM Modeling of a Magnetoelectric Transducer for Autonomous Micro Sensors in Medical Application

NASA Astrophysics Data System (ADS)

Yang, Gang; Talleb, Hakeim; Gensbittel, Aurélie; Ren, Zhuoxiang

2015-11-01

In the context of wireless and autonomous sensors, this paper presents the multiphysics modeling of an energy transducer based on magnetoelectric (ME) composite for biomedical applications. The study considers the power requirement of an implanted sensor, the communication distance, the size limit of the device for minimal invasive insertion as well as the electromagnetic exposure restriction of the human body. To minimize the electromagnetic absorption by the human body, the energy source is provided by an external reader emitting low frequency magnetic field. The modeling is carried out with the finite element method by solving simultaneously the multiple physics problems including the electric load of the conditioning circuit. The simulation results show that with the T-L mode of a trilayer laminated ME composite, the transducer can deliver the required energy in respecting different constraints.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

PubMed

van de Streek, Jacco; Neumann, Marcus A

2010-10-01

This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

Sculpting proteins interactively: continual energy minimization embedded in a graphical modeling system.

PubMed

Surles, M C; Richardson, J S; Richardson, D C; Brooks, F P

1994-02-01

We describe a new paradigm for modeling proteins in interactive computer graphics systems--continual maintenance of a physically valid representation, combined with direct user control and visualization. This is achieved by a fast algorithm for energy minimization, capable of real-time performance on all atoms of a small protein, plus graphically specified user tugs. The modeling system, called Sculpt, rigidly constrains bond lengths, bond angles, and planar groups (similar to existing interactive modeling programs), while it applies elastic restraints to minimize the potential energy due to torsions, hydrogen bonds, and van der Waals and electrostatic interactions (similar to existing batch minimization programs), and user-specified springs. The graphical interface can show bad and/or favorable contacts, and individual energy terms can be turned on or off to determine their effects and interactions. Sculpt finds a local minimum of the total energy that satisfies all the constraints using an augmented Lagrange-multiplier method; calculation time increases only linearly with the number of atoms because the matrix of constraint gradients is sparse and banded. On a 100-MHz MIPS R4000 processor (Silicon Graphics Indigo), Sculpt achieves 11 updates per second on a 20-residue fragment and 2 updates per second on an 80-residue protein, using all atoms except non-H-bonding hydrogens, and without electrostatic interactions. Applications of Sculpt are described: to reverse the direction of bundle packing in a designed 4-helix bundle protein, to fold up a 2-stranded beta-ribbon into an approximate beta-barrel, and to design the sequence and conformation of a 30-residue peptide that mimics one partner of a protein subunit interaction. Computer models that are both interactive and physically realistic (within the limitations of a given force field) have 2 significant advantages: (1) they make feasible the modeling of very large changes (such as needed for de novo design), and (2) they help the user understand how different energy terms interact to stabilize a given conformation. The Sculpt paradigm combines many of the best features of interactive graphical modeling, energy minimization, and actual physical models, and we propose it as an especially productive way to use current and future increases in computer speed.

A step by step selection method for the location and the size of a waste-to-energy facility targeting the maximum output energy and minimization of gate fee.

PubMed

Kyriakis, Efstathios; Psomopoulos, Constantinos; Kokkotis, Panagiotis; Bourtsalas, Athanasios; Themelis, Nikolaos

2017-06-23

This study attempts the development of an algorithm in order to present a step by step selection method for the location and the size of a waste-to-energy facility targeting the maximum output energy, also considering the basic obstacle which is in many cases, the gate fee. Various parameters identified and evaluated in order to formulate the proposed decision making method in the form of an algorithm. The principle simulation input is the amount of municipal solid wastes (MSW) available for incineration and along with its net calorific value are the most important factors for the feasibility of the plant. Moreover, the research is focused both on the parameters that could increase the energy production and those that affect the R1 energy efficiency factor. Estimation of the final gate fee is achieved through the economic analysis of the entire project by investigating both expenses and revenues which are expected according to the selected site and outputs of the facility. In this point, a number of commonly revenue methods were included in the algorithm. The developed algorithm has been validated using three case studies in Greece-Athens, Thessaloniki, and Central Greece, where the cities of Larisa and Volos have been selected for the application of the proposed decision making tool. These case studies were selected based on a previous publication made by two of the authors, in which these areas where examined. Results reveal that the development of a «solid» methodological approach in selecting the site and the size of waste-to-energy (WtE) facility can be feasible. However, the maximization of the energy efficiency factor R1 requires high utilization factors while the minimization of the final gate fee requires high R1 and high metals recovery from the bottom ash as well as economic exploitation of recovered raw materials if any.

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2003-12-01

The exact relativistic Hamiltonian for electronic states is expanded in terms of energy-independent linear operators within the regular approximation. An effective relativistic Hamiltonian has been obtained, which yields in lowest order directly the infinite-order regular approximation (IORA) rather than the zeroth-order regular approximation method. Further perturbational expansion of the exact relativistic electronic energy utilizing the effective Hamiltonian leads to new methods based on ordinary (IORAn) or double [IORAn(2)] perturbation theory (n: order of expansion), which provide improved energies in atomic calculations. Energies calculated with IORA4 and IORA3(2) are accurate up to c-20. Furthermore, IORA is improved by using the IORA wave function to calculate the Rayleigh quotient, which, if minimized, leads to the exact relativistic energy. The outstanding performance of this new IORA method coined scaled IORA is documented in atomic and molecular calculations.

Collective motion in prolate γ-rigid nuclei within minimal length concept via a quantum perturbation method

NASA Astrophysics Data System (ADS)

Chabab, M.; El Batoul, A.; Lahbas, A.; Oulne, M.

2018-05-01

Based on the minimal length concept, inspired by Heisenberg algebra, a closed analytical formula is derived for the energy spectrum of the prolate γ-rigid Bohr-Mottelson Hamiltonian of nuclei, within a quantum perturbation method (QPM), by considering a scaled Davidson potential in β shape variable. In the resulting solution, called X(3)-D-ML, the ground state and the first β-band are all studied as a function of the free parameters. The fact of introducing the minimal length concept with a QPM makes the model very flexible and a powerful approach to describe nuclear collective excitations of a variety of vibrational-like nuclei. The introduction of scaling parameters in the Davidson potential enables us to get a physical minimum of this latter in comparison with previous works. The analysis of the corrected wave function, as well as the probability density distribution, shows that the minimal length parameter has a physical upper bound limit.

Learning free energy landscapes using artificial neural networks.

PubMed

Sidky, Hythem; Whitmer, Jonathan K

2018-03-14

Existing adaptive bias techniques, which seek to estimate free energies and physical properties from molecular simulations, are limited by their reliance on fixed kernels or basis sets which hinder their ability to efficiently conform to varied free energy landscapes. Further, user-specified parameters are in general non-intuitive yet significantly affect the convergence rate and accuracy of the free energy estimate. Here we propose a novel method, wherein artificial neural networks (ANNs) are used to develop an adaptive biasing potential which learns free energy landscapes. We demonstrate that this method is capable of rapidly adapting to complex free energy landscapes and is not prone to boundary or oscillation problems. The method is made robust to hyperparameters and overfitting through Bayesian regularization which penalizes network weights and auto-regulates the number of effective parameters in the network. ANN sampling represents a promising innovative approach which can resolve complex free energy landscapes in less time than conventional approaches while requiring minimal user input.

Learning free energy landscapes using artificial neural networks

NASA Astrophysics Data System (ADS)

Sidky, Hythem; Whitmer, Jonathan K.

2018-03-01

Existing adaptive bias techniques, which seek to estimate free energies and physical properties from molecular simulations, are limited by their reliance on fixed kernels or basis sets which hinder their ability to efficiently conform to varied free energy landscapes. Further, user-specified parameters are in general non-intuitive yet significantly affect the convergence rate and accuracy of the free energy estimate. Here we propose a novel method, wherein artificial neural networks (ANNs) are used to develop an adaptive biasing potential which learns free energy landscapes. We demonstrate that this method is capable of rapidly adapting to complex free energy landscapes and is not prone to boundary or oscillation problems. The method is made robust to hyperparameters and overfitting through Bayesian regularization which penalizes network weights and auto-regulates the number of effective parameters in the network. ANN sampling represents a promising innovative approach which can resolve complex free energy landscapes in less time than conventional approaches while requiring minimal user input.

HOM frequency control of SRF cavity in high current ERLs

NASA Astrophysics Data System (ADS)

Xu, Chen; Ben-Zvi, Ilan

2018-03-01

The acceleration of high-current beam in Superconducting Radio Frequency (SRF) cavities is a challenging but essential for a variety of advanced accelerators. SRF cavities should be carefully designed to minimize the High Order Modes (HOM) power generated in the cavities by the beam current. The reduction of HOM power we demonstrate in a particular case can be quite large. This paper presents a method to systematically control the HOM resonance frequencies in the initial design phase to minimize the HOM power generation. This method is expected to be beneficial for the design of high SRF cavities addressing a variety of Energy Recovery Linac (ERL) applications.

Mesh refinement in finite element analysis by minimization of the stiffness matrix trace

NASA Technical Reports Server (NTRS)

Kittur, Madan G.; Huston, Ronald L.

1989-01-01

Most finite element packages provide means to generate meshes automatically. However, the user is usually confronted with the problem of not knowing whether the mesh generated is appropriate for the problem at hand. Since the accuracy of the finite element results is mesh dependent, mesh selection forms a very important step in the analysis. Indeed, in accurate analyses, meshes need to be refined or rezoned until the solution converges to a value so that the error is below a predetermined tolerance. A-posteriori methods use error indicators, developed by using the theory of interpolation and approximation theory, for mesh refinements. Some use other criterions, such as strain energy density variation and stress contours for example, to obtain near optimal meshes. Although these methods are adaptive, they are expensive. Alternatively, a priori methods, until now available, use geometrical parameters, for example, element aspect ratio. Therefore, they are not adaptive by nature. An adaptive a-priori method is developed. The criterion is that the minimization of the trace of the stiffness matrix with respect to the nodal coordinates, leads to a minimization of the potential energy, and as a consequence provide a good starting mesh. In a few examples the method is shown to provide the optimal mesh. The method is also shown to be relatively simple and amenable to development of computer algorithms. When the procedure is used in conjunction with a-posteriori methods of grid refinement, it is shown that fewer refinement iterations and fewer degrees of freedom are required for convergence as opposed to when the procedure is not used. The mesh obtained is shown to have uniform distribution of stiffness among the nodes and elements which, as a consequence, leads to uniform error distribution. Thus the mesh obtained meets the optimality criterion of uniform error distribution.

Nonlinear dynamics and control of a vibrating rectangular plate

NASA Technical Reports Server (NTRS)

Shebalin, J. V.

1983-01-01

The von Karman equations of nonlinear elasticity are solved for the case of a vibrating rectangular plate by meams of a Fourier spectral transform method. The amplification of a particular Fourier mode by nonlinear transfer of energy is demonstrated for this conservative system. The multi-mode system is reduced to a minimal (two mode) system, retaining the qualitative features of the multi-mode system. The effect of a modal control law on the dynamics of this minimal nonlinear elastic system is examined.

Direct Density Functional Energy Minimization using an Tetrahedral Finite Element Grid

NASA Astrophysics Data System (ADS)

Vaught, A.; Schmidt, K. E.; Chizmeshya, A. V. G.

1998-03-01

We describe an O(N) (N proportional to volume) technique for solving electronic structure problems using the finite element method (FEM). A real--space tetrahedral grid is used as a basis to represent the electronic density, of a free or periodic system and Poisson's equation is solved as a boundary value problem. Nuclear cusps are treated using a local grid consisting of radial elements. These features facilitate the implementation of complicated energy functionals and permit a direct (constrained) energy minimization with respect to the density. We demonstrate the usefulness of the scheme by calculating the binding trends and polarizabilities of a number of atoms and molecules using a number of recently proposed non--local, orbital--free kinetic energy functionals^1,2. Scaling behavior, computational efficiency and the generalization to band--structure will also be discussed. indent 0 pt øbeylines øbeyspaces skip 0 pt ^1 P. Garcia-Gonzalez, J.E. Alvarellos and E. Chacon, Phys. Rev. B 54, 1897 (1996). ^2 A. J. Thakkar, Phys.Rev.B 46, 6920 (1992).

Sparse RNA folding revisited: space-efficient minimum free energy structure prediction.

PubMed

Will, Sebastian; Jabbari, Hosna

2016-01-01

RNA secondary structure prediction by energy minimization is the central computational tool for the analysis of structural non-coding RNAs and their interactions. Sparsification has been successfully applied to improve the time efficiency of various structure prediction algorithms while guaranteeing the same result; however, for many such folding problems, space efficiency is of even greater concern, particularly for long RNA sequences. So far, space-efficient sparsified RNA folding with fold reconstruction was solved only for simple base-pair-based pseudo-energy models. Here, we revisit the problem of space-efficient free energy minimization. Whereas the space-efficient minimization of the free energy has been sketched before, the reconstruction of the optimum structure has not even been discussed. We show that this reconstruction is not possible in trivial extension of the method for simple energy models. Then, we present the time- and space-efficient sparsified free energy minimization algorithm SparseMFEFold that guarantees MFE structure prediction. In particular, this novel algorithm provides efficient fold reconstruction based on dynamically garbage-collected trace arrows. The complexity of our algorithm depends on two parameters, the number of candidates Z and the number of trace arrows T; both are bounded by [Formula: see text], but are typically much smaller. The time complexity of RNA folding is reduced from [Formula: see text] to [Formula: see text]; the space complexity, from [Formula: see text] to [Formula: see text]. Our empirical results show more than 80 % space savings over RNAfold [Vienna RNA package] on the long RNAs from the RNA STRAND database (≥2500 bases). The presented technique is intentionally generalizable to complex prediction algorithms; due to their high space demands, algorithms like pseudoknot prediction and RNA-RNA-interaction prediction are expected to profit even stronger than "standard" MFE folding. SparseMFEFold is free software, available at http://www.bioinf.uni-leipzig.de/~will/Software/SparseMFEFold.

The historical bases of the Rayleigh and Ritz methods

NASA Astrophysics Data System (ADS)

Leissa, A. W.

2005-11-01

Rayleigh's classical book Theory of Sound was first published in 1877. In it are many examples of calculating fundamental natural frequencies of free vibration of continuum systems (strings, bars, beams, membranes, plates) by assuming the mode shape, and setting the maximum values of potential and kinetic energy in a cycle of motion equal to each other. This procedure is well known as "Rayleigh's Method." In 1908, Ritz laid out his famous method for determining frequencies and mode shapes, choosing multiple admissible displacement functions, and minimizing a functional involving both potential and kinetic energies. He then demonstrated it in detail in 1909 for the completely free square plate. In 1911, Rayleigh wrote a paper congratulating Ritz on his work, but stating that he himself had used Ritz's method in many places in his book and in another publication. Subsequently, hundreds of research articles and many books have appeared which use the method, some calling it the "Ritz method" and others the "Rayleigh-Ritz method." The present article examines the method in detail, as Ritz presented it, and as Rayleigh claimed to have used it. It concludes that, although Rayleigh did solve a few problems which involved minimization of a frequency, these solutions were not by the straightforward, direct method presented by Ritz and used subsequently by others. Therefore, Rayleigh's name should not be attached to the method.

H∞ memory feedback control with input limitation minimization for offshore jacket platform stabilization

NASA Astrophysics Data System (ADS)

Yang, Jia Sheng

2018-06-01

In this paper, we investigate a H∞ memory controller with input limitation minimization (HMCIM) for offshore jacket platforms stabilization. The main objective of this study is to reduce the control consumption as well as protect the actuator when satisfying the requirement of the system performance. First, we introduce a dynamic model of offshore platform with low order main modes based on mode reduction method in numerical analysis. Then, based on H∞ control theory and matrix inequality techniques, we develop a novel H∞ memory controller with input limitation. Furthermore, a non-convex optimization model to minimize input energy consumption is proposed. Since it is difficult to solve this non-convex optimization model by optimization algorithm, we use a relaxation method with matrix operations to transform this non-convex optimization model to be a convex optimization model. Thus, it could be solved by a standard convex optimization solver in MATLAB or CPLEX. Finally, several numerical examples are given to validate the proposed models and methods.

Development of an integrated model for energy systems planning and carbon dioxide mitigation under uncertainty - Tradeoffs between two-level decision makers.

PubMed

Jin, S W; Li, Y P; Xu, L P

2018-07-01

A bi-level fuzzy programming (BFLP) method was developed for energy systems planning (ESP) and carbon dioxide (CO 2 ) mitigation under uncertainty. BFLP could handle fuzzy information and leader-follower problem in decision-making processes. It could also address the tradeoffs among different decision makers in two decision-making levels through prioritizing the most important goal. Then, a BFLP-ESP model was formulated for planning energy system of Beijing, in which the upper-level objective is to minimize CO 2 emission and the lower-level objective is to minimize the system cost. Results provided a range of decision alternatives that corresponded to a tradeoff between system optimality and reliability under uncertainty. Compared to the single-level model with a target to minimize system cost, the amounts of pollutant/CO 2 emissions from BFLP-ESP were reduced since the study system would prefer more clean energies (i.e. natural gas, LPG and electricity) to replace coal fuel. Decision alternatives from BFLP were more beneficial for supporting Beijing to adjust its energy mix and enact its emission-abatement policy. Results also revealed that the low-carbon policy for power plants (e.g., shutting down all coal-fired power plants) could lead to a potentially increment of imported energy for Beijing, which would increase the risk of energy shortage. The findings could help decision makers analyze the interactions between different stakeholders in ESP and provide useful information for policy design under uncertainty. Copyright © 2018 Elsevier Inc. All rights reserved.

Thermal control system and method for a passive solar storage wall

DOEpatents

Ortega, Joseph K. E.

1984-01-01

The invention provides a system and method for controlling the storing and elease of thermal energy from a thermal storage wall wherein said wall is capable of storing thermal energy from insolation of solar radiation. The system and method includes a device such as a plurality of louvers spaced a predetermined distance from the thermal wall for regulating the release of thermal energy from the thermal wall. This regulating device is made from a material which is substantially transparent to the incoming solar radiation so that when it is in any operative position, the thermal storage wall substantially receives all of the impacting solar radiation. The material in the regulating device is further capable of being substantially opaque to thermal energy so that when the device is substantially closed, thermal release of energy from the storage wall is substantially minimized. An adjustment device is interconnected with the regulating mechanism for selectively opening and closing it in order to regulate the release of thermal energy from the wall.

3D deformable image matching: a hierarchical approach over nested subspaces

NASA Astrophysics Data System (ADS)

Musse, Olivier; Heitz, Fabrice; Armspach, Jean-Paul

2000-06-01

This paper presents a fast hierarchical method to perform dense deformable inter-subject matching of 3D MR Images of the brain. To recover the complex morphological variations in neuroanatomy, a hierarchy of 3D deformations fields is estimated, by minimizing a global energy function over a sequence of nested subspaces. The nested subspaces, generated from a single scaling function, consist of deformation fields constrained at different scales. The highly non linear energy function, describing the interactions between the target and the source images, is minimized using a coarse-to-fine continuation strategy over this hierarchy. The resulting deformable matching method shows low sensitivity to local minima and is able to track large non-linear deformations, with moderate computational load. The performances of the approach are assessed both on simulated 3D transformations and on a real data base of 3D brain MR Images from different individuals. The method has shown efficient in putting into correspondence the principle anatomical structures of the brain. An application to atlas-based MRI segmentation, by transporting a labeled segmentation map on patient data, is also presented.

Method for materials deposition by ablation transfer processing

DOEpatents

Weiner, Kurt H.

1996-01-01

A method in which a thin layer of semiconducting, insulating, or metallic material is transferred by ablation from a source substrate, coated uniformly with a thin layer of said material, to a target substrate, where said material is desired, with a pulsed, high intensity, patternable beam of energy. The use of a patternable beam allows area-selective ablation from the source substrate resulting in additive deposition of the material onto the target substrate which may require a very low percentage of the area to be covered. Since material is placed only where it is required, material waste can be minimized by reusing the source substrate for depositions on multiple target substrates. Due to the use of a pulsed, high intensity energy source the target substrate remains at low temperature during the process, and thus low-temperature, low cost transparent glass or plastic can be used as the target substrate. The method can be carried out atmospheric pressures and at room temperatures, thus eliminating vacuum systems normally required in materials deposition processes. This invention has particular application in the flat panel display industry, as well as minimizing materials waste and associated costs.

Low-Temperature Extraction of Oil From Shale

NASA Technical Reports Server (NTRS)

Compton, L. E.

1985-01-01

Technique increases recovery and energy efficiency. Advantages of method greater product yield and, because of the relatively low temperatures, minimal gas formation, smaller amounts of char byproduct, and less carbonate-rock decomposition. Up to 94 percent by weight of organic material in shale extracted.

A convex optimization method for self-organization in dynamic (FSO/RF) wireless networks

NASA Astrophysics Data System (ADS)

Llorca, Jaime; Davis, Christopher C.; Milner, Stuart D.

2008-08-01

Next generation communication networks are becoming increasingly complex systems. Previously, we presented a novel physics-based approach to model dynamic wireless networks as physical systems which react to local forces exerted on network nodes. We showed that under clear atmospheric conditions the network communication energy can be modeled as the potential energy of an analogous spring system and presented a distributed mobility control algorithm where nodes react to local forces driving the network to energy minimizing configurations. This paper extends our previous work by including the effects of atmospheric attenuation and transmitted power constraints in the optimization problem. We show how our new formulation still results in a convex energy minimization problem. Accordingly, an updated force-driven mobility control algorithm is presented. Forces on mobile backbone nodes are computed as the negative gradient of the new energy function. Results show how in the presence of atmospheric obscuration stronger forces are exerted on network nodes that make them move closer to each other, avoiding loss of connectivity. We show results in terms of network coverage and backbone connectivity and compare the developed algorithms for different scenarios.

Energy efficient sensor scheduling with a mobile sink node for the target tracking application.

PubMed

Maheswararajah, Suhinthan; Halgamuge, Saman; Premaratne, Malin

2009-01-01

Measurement losses adversely affect the performance of target tracking. The sensor network's life span depends on how efficiently the sensor nodes consume energy. In this paper, we focus on minimizing the total energy consumed by the sensor nodes whilst avoiding measurement losses. Since transmitting data over a long distance consumes a significant amount of energy, a mobile sink node collects the measurements and transmits them to the base station. We assume that the default transmission range of the activated sensor node is limited and it can be increased to maximum range only if the mobile sink node is out-side the default transmission range. Moreover, the active sensor node can be changed after a certain time period. The problem is to select an optimal sensor sequence which minimizes the total energy consumed by the sensor nodes. In this paper, we consider two different problems depend on the mobile sink node's path. First, we assume that the mobile sink node's position is known for the entire time horizon and use the dynamic programming technique to solve the problem. Second, the position of the sink node is varied over time according to a known Markov chain, and the problem is solved by stochastic dynamic programming. We also present sub-optimal methods to solve our problem. A numerical example is presented in order to discuss the proposed methods' performance.

Energy Efficient Sensor Scheduling with a Mobile Sink Node for the Target Tracking Application

PubMed Central

Maheswararajah, Suhinthan; Halgamuge, Saman; Premaratne, Malin

2009-01-01

Measurement losses adversely affect the performance of target tracking. The sensor network's life span depends on how efficiently the sensor nodes consume energy. In this paper, we focus on minimizing the total energy consumed by the sensor nodes whilst avoiding measurement losses. Since transmitting data over a long distance consumes a significant amount of energy, a mobile sink node collects the measurements and transmits them to the base station. We assume that the default transmission range of the activated sensor node is limited and it can be increased to maximum range only if the mobile sink node is out-side the default transmission range. Moreover, the active sensor node can be changed after a certain time period. The problem is to select an optimal sensor sequence which minimizes the total energy consumed by the sensor nodes. In this paper, we consider two different problems depend on the mobile sink node's path. First, we assume that the mobile sink node's position is known for the entire time horizon and use the dynamic programming technique to solve the problem. Second, the position of the sink node is varied over time according to a known Markov chain, and the problem is solved by stochastic dynamic programming. We also present sub-optimal methods to solve our problem. A numerical example is presented in order to discuss the proposed methods' performance PMID:22399934

Renormalized stress-energy tensor for stationary black holes

NASA Astrophysics Data System (ADS)

Levi, Adam

2017-01-01

We continue the presentation of the pragmatic mode-sum regularization (PMR) method for computing the renormalized stress-energy tensor (RSET). We show in detail how to employ the t -splitting variant of the method, which was first presented for ⟨ϕ2⟩ren , to compute the RSET in a stationary, asymptotically flat background. This variant of the PMR method was recently used to compute the RSET for an evaporating spinning black hole. As an example for regularization, we demonstrate here the computation of the RSET for a minimally coupled, massless scalar field on Schwarzschild background in all three vacuum states. We discuss future work and possible improvements of the regularization schemes in the PMR method.

Minimal energy configurations of gravitationally interacting rigid bodies

NASA Astrophysics Data System (ADS)

Moeckel, Richard

2017-05-01

Consider a collection of n rigid, massive bodies interacting according to their mutual gravitational attraction. A relative equilibrium motion is one where the entire configuration rotates rigidly and uniformly about a fixed axis in R^3. Such a motion is possible only for special positions and orientations of the bodies. A minimal energy motion is one which has the minimum possible energy in its fixed angular momentum level. While every minimal energy motion is a relative equilibrium motion, the main result here is that a relative equilibrium motion of n≥3 disjoint rigid bodies is never an energy minimizer. This generalizes a known result about point masses to the case of rigid bodies.

Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation

NASA Astrophysics Data System (ADS)

Zhao, Yanxiang; Kwan, Yuen-Yick; Che, Jianwei; Li, Bo; McCammon, J. Andrew

2013-07-01

A phase-field variational implicit-solvent approach is developed for the solvation of charged molecules. The starting point of such an approach is the representation of a solute-solvent interface by a phase field that takes one value in the solute region and another in the solvent region, with a smooth transition from one to the other on a small transition layer. The minimization of an effective free-energy functional of all possible phase fields determines the equilibrium conformations and free energies of an underlying molecular system. All the surface energy, the solute-solvent van der Waals interaction, and the electrostatic interaction are coupled together self-consistently through a phase field. The surface energy results from the minimization of a double-well potential and the gradient of a field. The electrostatic interaction is described by the Coulomb-field approximation. Accurate and efficient methods are designed and implemented to numerically relax an underlying charged molecular system. Applications to single ions, a two-plate system, and a two-domain protein reveal that the new theory and methods can capture capillary evaporation in hydrophobic confinement and corresponding multiple equilibrium states as found in molecular dynamics simulations. Comparisons of the phase-field and the original sharp-interface variational approaches are discussed.

Method of controlling switching of a multiphase inductor-converter bridge

DOEpatents

Kustom, Robert L.; Fuja, Raymond E.

1981-01-01

In an inductor-convertor circuit for transferring electrical energy between a storage coil and a load coil using a storage thyristor bridge, a load thyristor bridge, and a set of commutating capacitors, operation is improved by a method of changing the rate of delivery of energy in a given direction. The change in rate corresponds to a predetermined change in phase angle between the load bridge and the storage bridge and comprises changing the phase of the bridge by two steps, each equal to half the predetermined change and occurring 180.degree. apart. The method assures commutation and minimizes imbalances that lead otherwise to overvoltages.

Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace.

PubMed

Zhang, Cheng; Lai, Chun-Liang; Pettitt, B Montgomery

The weighted histogram analysis method (WHAM) for free energy calculations is a valuable tool to produce free energy differences with the minimal errors. Given multiple simulations, WHAM obtains from the distribution overlaps the optimal statistical estimator of the density of states, from which the free energy differences can be computed. The WHAM equations are often solved by an iterative procedure. In this work, we use a well-known linear algebra algorithm which allows for more rapid convergence to the solution. We find that the computational complexity of the iterative solution to WHAM and the closely-related multiple Bennett acceptance ratio (MBAR) method can be improved by using the method of direct inversion in the iterative subspace. We give examples from a lattice model, a simple liquid and an aqueous protein solution.

An Efficient Power Regeneration and Drive Method of an Induction Motor by Means of an Optimal Torque Derived by Variational Method

NASA Astrophysics Data System (ADS)

Inoue, Kaoru; Ogata, Kenji; Kato, Toshiji

When the motor speed is reduced by using a regenerative brake, the mechanical energy of rotation is converted to the electrical energy. When the regenerative torque is large, the corresponding current increases so that the copper loss also becomes large. On the other hand, the damping effect of rotation increases according to the time elapse when the regenerative torque is small. In order to use the limited energy effectively, an optimal regenerative torque should be discussed in order to regenerate electrical energy as much as possible. This paper proposes a design methodology of a regenerative torque for an induction motor to maximize the regenerative electric energy by means of the variational method. Similarly, an optimal torque for acceleration is derived in order to minimize the energy to drive. Finally, an efficient motor drive system with the proposed optimal torque and the power storage system stabilizing the DC link voltage will be proposed. The effectiveness of the proposed methods are illustrated by both simulations and experiments.

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials.

PubMed

Bistafa, Carlos; Kitamura, Yukichi; Martins-Costa, Marilia T C; Nagaoka, Masataka; Ruiz-López, Manuel F

2018-06-12

We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials.

A sustainable manufacturing system design: A fuzzy multi-objective optimization model.

PubMed

Nujoom, Reda; Mohammed, Ahmed; Wang, Qian

2017-08-10

In the past decade, there has been a growing concern about the environmental protection in public society as governments almost all over the world have initiated certain rules and regulations to promote energy saving and minimize the production of carbon dioxide (CO 2 ) emissions in many manufacturing industries. The development of sustainable manufacturing systems is considered as one of the effective solutions to minimize the environmental impact. Lean approach is also considered as a proper method for achieving sustainability as it can reduce manufacturing wastes and increase the system efficiency and productivity. However, the lean approach does not include environmental waste of such as energy consumption and CO 2 emissions when designing a lean manufacturing system. This paper addresses these issues by evaluating a sustainable manufacturing system design considering a measurement of energy consumption and CO 2 emissions using different sources of energy (oil as direct energy source to generate thermal energy and oil or solar as indirect energy source to generate electricity). To this aim, a multi-objective mathematical model is developed incorporating the economic and ecological constraints aimed for minimization of the total cost, energy consumption, and CO 2 emissions for a manufacturing system design. For the real world scenario, the uncertainty in a number of input parameters was handled through the development of a fuzzy multi-objective model. The study also addresses decision-making in the number of machines, the number of air-conditioning units, and the number of bulbs involved in each process of a manufacturing system in conjunction with a quantity of material flow for processed products. A real case study was used for examining the validation and applicability of the developed sustainable manufacturing system model using the fuzzy multi-objective approach.

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

High-resolution comparative modeling with RosettaCM.

PubMed

Song, Yifan; DiMaio, Frank; Wang, Ray Yu-Ruei; Kim, David; Miles, Chris; Brunette, Tj; Thompson, James; Baker, David

2013-10-08

We describe an improved method for comparative modeling, RosettaCM, which optimizes a physically realistic all-atom energy function over the conformational space defined by homologous structures. Given a set of sequence alignments, RosettaCM assembles topologies by recombining aligned segments in Cartesian space and building unaligned regions de novo in torsion space. The junctions between segments are regularized using a loop closure method combining fragment superposition with gradient-based minimization. The energies of the resulting models are optimized by all-atom refinement, and the most representative low-energy model is selected. The CASP10 experiment suggests that RosettaCM yields models with more accurate side-chain and backbone conformations than other methods when the sequence identity to the templates is greater than ∼15%. Copyright © 2013 Elsevier Ltd. All rights reserved.

Graph cuts via l1 norm minimization.

PubMed

Bhusnurmath, Arvind; Taylor, Camillo J

2008-10-01

Graph cuts have become an increasingly important tool for solving a number of energy minimization problems in computer vision and other fields. In this paper, the graph cut problem is reformulated as an unconstrained l1 norm minimization that can be solved effectively using interior point methods. This reformulation exposes connections between the graph cuts and other related continuous optimization problems. Eventually the problem is reduced to solving a sequence of sparse linear systems involving the Laplacian of the underlying graph. The proposed procedure exploits the structure of these linear systems in a manner that is easily amenable to parallel implementations. Experimental results obtained by applying the procedure to graphs derived from image processing problems are provided.

Modeling of electrical and mesoscopic circuits at quantum nanoscale from heat momentum operator

NASA Astrophysics Data System (ADS)

El-Nabulsi, Rami Ahmad

2018-04-01

We develop a new method to study electrical circuits at quantum nanoscale by introducing a heat momentum operator which reproduces quantum effects similar to those obtained in Suykens's nonlocal-in-time kinetic energy approach for the case of reversible motion. The series expansion of the heat momentum operator is similar to the momentum operator obtained in the framework of minimal length phenomenologies characterized by the deformation of Heisenberg algebra. The quantization of both LC and mesoscopic circuits revealed a number of motivating features like the emergence of a generalized uncertainty relation and a minimal charge similar to those obtained in the framework of minimal length theories. Additional features were obtained and discussed accordingly.

Quantum scattering in one-dimensional systems satisfying the minimal length uncertainty relation

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

Bernardo, Reginald Christian S., E-mail: rcbernardo@nip.upd.edu.ph; Esguerra, Jose Perico H., E-mail: jesguerra@nip.upd.edu.ph

In quantum gravity theories, when the scattering energy is comparable to the Planck energy the Heisenberg uncertainty principle breaks down and is replaced by the minimal length uncertainty relation. In this paper, the consequences of the minimal length uncertainty relation on one-dimensional quantum scattering are studied using an approach involving a recently proposed second-order differential equation. An exact analytical expression for the tunneling probability through a locally-periodic rectangular potential barrier system is obtained. Results show that the existence of a non-zero minimal length uncertainty tends to shift the resonant tunneling energies to the positive direction. Scattering through a locally-periodic potentialmore » composed of double-rectangular potential barriers shows that the first band of resonant tunneling energies widens for minimal length cases when the double-rectangular potential barrier is symmetric but narrows down when the double-rectangular potential barrier is asymmetric. A numerical solution which exploits the use of Wronskians is used to calculate the transmission probabilities through the Pöschl–Teller well, Gaussian barrier, and double-Gaussian barrier. Results show that the probability of passage through the Pöschl–Teller well and Gaussian barrier is smaller in the minimal length cases compared to the non-minimal length case. For the double-Gaussian barrier, the probability of passage for energies that are more positive than the resonant tunneling energy is larger in the minimal length cases compared to the non-minimal length case. The approach is exact and applicable to many types of scattering potential.« less

HOM frequency control of SRF cavity in high current ERLs

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

Xu, Chen; Ben-Zvi, Ilan

The acceleration of high-current beam in Superconducting Radio Frequency (SRF) cavities is a challenging but essential for a variety of advanced accelerators. SRF cavities should be carefully designed to minimize the High Order Modes (HOM) power generated in the cavities by the beam current. The reduction of HOM power we demonstrate in a particular case can be quite large. This paper presents a method to systematically control the HOM resonance frequencies in the initial design phase to minimize the HOM power generation. This method is expected to be beneficial for the design of high SRF cavities addressing a variety ofmore » Energy Recovery Linac (ERL) applications.« less

HOM frequency control of SRF cavity in high current ERLs

DOE PAGES

Xu, Chen; Ben-Zvi, Ilan

2017-12-06

The acceleration of high-current beam in Superconducting Radio Frequency (SRF) cavities is a challenging but essential for a variety of advanced accelerators. SRF cavities should be carefully designed to minimize the High Order Modes (HOM) power generated in the cavities by the beam current. The reduction of HOM power we demonstrate in a particular case can be quite large. This paper presents a method to systematically control the HOM resonance frequencies in the initial design phase to minimize the HOM power generation. This method is expected to be beneficial for the design of high SRF cavities addressing a variety ofmore » Energy Recovery Linac (ERL) applications.« less

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

PubMed

Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

2018-03-26

Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

Common Uses and Cited Complications of Energy in Surgery

PubMed Central

Sankaranarayanan, Ganesh; Resapu, Rajeswara R.; Jones, Daniel B.; Schwaitzberg, Steven; De, Suvranu

2013-01-01

Background Instruments that apply energy to cut, coagulate and dissect tissue with minimal bleeding facilitate surgery. The improper use of energy devices may increase patient morbidity and mortality. The current article reviews various energy sources in terms of their common uses and safe practices. Methods For the purpose of this review, a general search was conducted through NCBI, SpringerLink and Google. Articles describing laparoscopic or minimally invasive surgeries using a single or multiple energy sources are considered, as are the articles comparing various commercial energy devices in laboratory settings. Keywords such as ‘laparoscopy’, ‘energy’, ‘laser’, ‘electrosurgery’, ‘monopolar’, ‘bipolar’, ‘harmonic’, ‘ultrasonic’, ‘cryosurgery’, ‘argon beam’, ‘laser’, ‘complications’, and ‘death’ were used in the search. Results and Conclusion A review of the literature shows that the performance of the energy devices depends upon the type of procedure. There is no consensus as to which device is optimal for a given procedure. The technical skill level of the surgeon and the knowledge about the devices are both important factors in deciding safe outcomes. As new energy devices enter the market increases, surgeons should be aware of their indicated use in laparoscopic, endoscopic and open surgery. PMID:23609857

Derivation of the Energy and Flux Morphology in an Aurora Observed at Midlatitude Using Multispectral Imaging

NASA Astrophysics Data System (ADS)

Aryal, Saurav; Finn, Susanna C.; Hewawasam, Kuravi; Maguire, Ryan; Geddes, George; Cook, Timothy; Martel, Jason; Baumgardner, Jeffrey L.; Chakrabarti, Supriya

2018-05-01

Energies and fluxes of precipitating electrons in an aurora over Lowell, MA on 22-23 June 2015 were derived based on simultaneous, high-resolution (≈ 0.02 nm) brightness measurements of N2+ (427.8 nm, blue line), OI (557.7 nm, green line), and OI (630.0 nm, red line) emissions. The electron energies and energy fluxes as a function of time and look direction were derived by nonlinear minimization of model predictions with respect to the measurements. Three different methods were compared; in the first two methods, we constrained the modeled brightnesses and brightness ratios, respectively, with measurements to simultaneously derive energies and fluxes. Then we used a hybrid method where we constrained the individual modeled brightness ratios with measurements to derive energies and then constrained modeled brightnesses with measurements to derive fluxes. Derived energy, assuming Maxwellian distribution, during this storm ranged from 109 to 262 eV and the total energy flux ranged from 0.8 to 2.2 ergs·cm-2·s-1. This approach provides a way to estimate energies and energy fluxes of the precipitating electrons using simultaneous multispectral measurements.

[Possible changes in energy-minimizer mechanisms of locomotion due to chronic low back pain - a literature review].

PubMed

de Carvalho, Alberito Rodrigo; Andrade, Alexandro; Peyré-Tartaruga, Leonardo Alexandre

2015-01-01

One goal of the locomotion is to move the body in the space at the most economical way possible. However, little is known about the mechanical and energetic aspects of locomotion that are affected by low back pain. And in case of occurring some damage, little is known about how the mechanical and energetic characteristics of the locomotion are manifested in functional activities, especially with respect to the energy-minimizer mechanisms during locomotion. This study aimed: a) to describe the main energy-minimizer mechanisms of locomotion; b) to check if there are signs of damage on the mechanical and energetic characteristics of the locomotion due to chronic low back pain (CLBP) which may endanger the energy-minimizer mechanisms. This study is characterized as a narrative literature review. The main theory that explains the minimization of energy expenditure during the locomotion is the inverted pendulum mechanism, by which the energy-minimizer mechanism converts kinetic energy into potential energy of the center of mass and vice-versa during the step. This mechanism is strongly influenced by spatio-temporal gait (locomotion) parameters such as step length and preferred walking speed, which, in turn, may be severely altered in patients with chronic low back pain. However, much remains to be understood about the effects of chronic low back pain on the individual's ability to practice an economic locomotion, because functional impairment may compromise the mechanical and energetic characteristics of this type of gait, making it more costly. Thus, there are indications that such changes may compromise the functional energy-minimizer mechanisms. Copyright © 2014 Elsevier Editora Ltda. All rights reserved.

Robust linear quadratic designs with respect to parameter uncertainty

NASA Technical Reports Server (NTRS)

Douglas, Joel; Athans, Michael

1992-01-01

The authors derive a linear quadratic regulator (LQR) which is robust to parametric uncertainty by using the overbounding method of I. R. Petersen and C. V. Hollot (1986). The resulting controller is determined from the solution of a single modified Riccati equation. It is shown that, when applied to a structural system, the controller gains add robustness by minimizing the potential energy of uncertain stiffness elements, and minimizing the rate of dissipation of energy through uncertain damping elements. A worst-case disturbance in the direction of the uncertainty is also considered. It is proved that performance robustness has been increased with the robust LQR when compared to a mismatched LQR design where the controller is designed on the nominal system, but applied to the actual uncertain system.

Fluctuating local field method probed for a description of small classical correlated lattices

NASA Astrophysics Data System (ADS)

Rubtsov, Alexey N.

2018-05-01

Thermal-equilibrated finite classical lattices are considered as a minimal model of the systems showing an interplay between low-energy collective fluctuations and single-site degrees of freedom. Standard local field approach, as well as classical limit of the bosonic DMFT method, do not provide a satisfactory description of Ising and Heisenberg small lattices subjected to an external polarizing field. We show that a dramatic improvement can be achieved within a simple approach, in which the local field appears to be a fluctuating quantity related to the low-energy degree(s) of freedom.

Rapid computation of chemical equilibrium composition - An application to hydrocarbon combustion

NASA Technical Reports Server (NTRS)

Erickson, W. D.; Prabhu, R. K.

1986-01-01

A scheme for rapidly computing the chemical equilibrium composition of hydrocarbon combustion products is derived. A set of ten governing equations is reduced to a single equation that is solved by the Newton iteration method. Computation speeds are approximately 80 times faster than the often used free-energy minimization method. The general approach also has application to many other chemical systems.

From metadynamics to dynamics.

PubMed

Tiwary, Pratyush; Parrinello, Michele

2013-12-06

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

From Metadynamics to Dynamics

NASA Astrophysics Data System (ADS)

Tiwary, Pratyush; Parrinello, Michele

2013-12-01

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables it can explore complex free energy surfaces characterized by several metastable states separated by large free energy barriers. Here we extend its scope by introducing a simple yet powerful method for calculating the rates of transition between different metastable states. The method does not rely on a previous knowledge of the transition states or reaction coordinates, as long as collective variables are known that can distinguish between the various stable minima in free energy space. We demonstrate that our method recovers the correct escape rates out of these stable states and also preserves the correct sequence of state-to-state transitions, with minimal extra computational effort needed over ordinary metadynamics. We apply the formalism to three different problems and in each case find excellent agreement with the results of long unbiased molecular dynamics runs.

A System of Systems (SoS) Approach to Sustainable Energy Planning

NASA Astrophysics Data System (ADS)

Madani, Kaveh; Hadian, Saeed

2015-04-01

The general policy of mandating fossil fuel replacement with "green" energies may not be as effective and environmental-friendly as perceived, due to the secondary impacts of renewable energies on different natural resources. An integrated systems analysis framework is essential to developing sustainable energy supply systems with minimal unintended impacts on valuable natural resources such as water, climate, and ecosystem. This presentation discusses how a system of systems (SoS) framework can be developed to quantitatively evaluate the desirability of different energy supply alternatives with respect to different sustainability criteria under uncertainty. Relative Aggregate Footprint (RAF) scores of a range of renewable and nonrenewable energy alternatives are determined using their performance values under four sustainability criteria, namely carbon footprint, water footprint, land footprint, and cost of energy production. Our results suggest that despite their lower emissions, some renewable energy sources are less promising than non-renewable energy sources from a SoS perspective that considers the trade-offs between carbon footprint of energies and their effects on water, ecosystem, and economic resources. A new framework based on the Modern Portfolio Theory (MPT) is also proposed for analyzing the overall sustainability of different energy mixes for different risk of return levels with respect to the trade-offs involved. It is discussed how the proposed finance-based sustainability evaluation method can help policy makers maximize the energy portfolio's expected sustainability for a given amount of portfolio risk, or equivalently minimize risk for a given level of expected sustainability level, by revising the energy mix.

Method to compute the stress-energy tensor for a quantum field outside a black hole that forms from collapse

NASA Astrophysics Data System (ADS)

Anderson, Paul; Evans, Charles

2017-01-01

A method to compute the stress-energy tensor for a quantized massless minimally coupled scalar field outside the event horizon of a 4-D black hole that forms from the collapse of a spherically symmetric null shell is given. The method is illustrated in the corresponding 2-D case which is mathematically similar but is simple enough that the calculations can be done analytically. The approach to the Unruh state at late times is discussed. National Science Foundation Grant No. PHY-1505875 to Wake Forest University and National Science Foundation Grant No. PHY-1506182 to the University of North Carolina, Chapel Hill

Method of controlling switching of a multiphase inductor-converter bridge. [Patent application

DOEpatents

Kustom, R.L.; Fuja, R.E.

In an inductor-convertor circuit for transferring electrical energy between a storage coil and a load coil through a storage thyristor bridge, a load thyristor bridge, and a set of commutating capacitors, operation is improved by a method of changing the rate of delivery of energy in a given direction. The change in rate corresponds to a predetermined change in phase angle between the load bridge and the storage bridge, and comprises changing the phase of the bridge by two steps, each equal to half the predetermined change and occurring 180/sup 0/ apart. The method assures commutation and minimizes imbalances that lead otherwise to overvoltages. 11 figures.

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for License Termination § 20.1406 Minimization of contamination. (a) Applicants for licenses, other than early...

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for License Termination § 20.1406 Minimization of contamination. (a) Applicants for licenses, other than early...

Computer program determines chemical composition of physical system at equilibrium

NASA Technical Reports Server (NTRS)

Kwong, S. S.

1966-01-01

FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

Teaching the Concept of Gibbs Energy Minimization through Its Application to Phase-Equilibrium Calculation

ERIC Educational Resources Information Center

Privat, Romain; Jaubert, Jean-Noe¨l; Berger, Etienne; Coniglio, Lucie; Lemaitre, Ce´cile; Meimaroglou, Dimitrios; Warth, Vale´rie

2016-01-01

Robust and fast methods for chemical or multiphase equilibrium calculation are routinely needed by chemical-process engineers working on sizing or simulation aspects. Yet, while industrial applications essentially require calculation tools capable of discriminating between stable and nonstable states and converging to nontrivial solutions,…

Committor of elementary reactions on multistate systems

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

An Approach to Quad Meshing Based On Cross Valued Maps and the Ginzburg-Landau Theory

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

Viertel, Ryan; Osting, Braxton

2017-08-01

A generalization of vector fields, referred to as N-direction fields or cross fields when N=4, has been recently introduced and studied for geometry processing, with applications in quadrilateral (quad) meshing, texture mapping, and parameterization. We make the observation that cross field design for two-dimensional quad meshing is related to the well-known Ginzburg-Landau problem from mathematical physics. This identification yields a variety of theoretical tools for efficiently computing boundary-aligned quad meshes, with provable guarantees on the resulting mesh, for example, the number of mesh defects and bounds on the defect locations. The procedure for generating the quad mesh is to (i)more » find a complex-valued "representation" field that minimizes the Dirichlet energy subject to a boundary constraint, (ii) convert the representation field into a boundary-aligned, smooth cross field, (iii) use separatrices of the cross field to partition the domain into four sided regions, and (iv) mesh each of these four-sided regions using standard techniques. Under certain assumptions on the geometry of the domain, we prove that this procedure can be used to produce a cross field whose separatrices partition the domain into four sided regions. To solve the energy minimization problem for the representation field, we use an extension of the Merriman-Bence-Osher (MBO) threshold dynamics method, originally conceived as an algorithm to simulate motion by mean curvature, to minimize the Ginzburg-Landau energy for the optimal representation field. Lastly, we demonstrate the method on a variety of test domains.« less

Simulation of short-term electric load using an artificial neural network

NASA Astrophysics Data System (ADS)

Ivanin, O. A.

2018-01-01

While solving the task of optimizing operation modes and equipment composition of small energy complexes or other tasks connected with energy planning, it is necessary to have data on energy loads of a consumer. Usually, there is a problem with obtaining real load charts and detailed information about the consumer, because a method of load-charts simulation on the basis of minimal information should be developed. The analysis of work devoted to short-term loads prediction allows choosing artificial neural networks as a most suitable mathematical instrument for solving this problem. The article provides an overview of applied short-term load simulation methods; it describes the advantages of artificial neural networks and offers a neural network structure for electric loads of residential buildings simulation. The results of modeling loads with proposed method and the estimation of its error are presented.

A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity

PubMed Central

Hayik, Seth A.; Dunbrack, Roland; Merz, Kenneth M.

2010-01-01

Computational methods for predicting protein-ligand binding free energy continue to be popular as a potential cost-cutting method in the drug discovery process. However, accurate predictions are often difficult to make as estimates must be made for certain electronic and entropic terms in conventional force field based scoring functions. Mixed quantum mechanics/molecular mechanics (QM/MM) methods allow electronic effects for a small region of the protein to be calculated, treating the remaining atoms as a fixed charge background for the active site. Such a semi-empirical QM/MM scoring function has been implemented in AMBER using DivCon and tested on a set of 23 metalloprotein-ligand complexes, where QM/MM methods provide a particular advantage in the modeling of the metal ion. The binding affinity of this set of proteins can be calculated with an R2 of 0.64 and a standard deviation of 1.88 kcal/mol without fitting and 0.71 and a standard deviation of 1.69 kcal/mol with fitted weighting of the individual scoring terms. In this study we explore using various methods to calculate terms in the binding free energy equation, including entropy estimates and minimization standards. From these studies we found that using the rotational bond estimate to ligand entropy results in a reasonable R2 of 0.63 without fitting. We also found that using the ESCF energy of the proteins without minimization resulted in an R2 of 0.57, when using the rotatable bond entropy estimate. PMID:21221417

Alternative Derivations of the Statistical Mechanical Distribution Laws

PubMed Central

Wall, Frederick T.

1971-01-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems. PMID:16578712

Alternative derivations of the statistical mechanical distribution laws.

PubMed

Wall, F T

1971-08-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems.

CO2 Capture Using Electric Fields: Low-Cost Electrochromic Film on Plastic for Net-Zero Energy Building

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

None

2010-01-01

Broad Funding Opportunity Announcement Project: Two faculty members at Lehigh University created a new technique called supercapacitive swing adsorption (SSA) that uses electrical charges to encourage materials to capture and release CO2. Current CO2 capture methods include expensive processes that involve changes in temperature or pressure. Lehigh University’s approach uses electric fields to improve the ability of inexpensive carbon sorbents to trap CO2. Because this process uses electric fields and not electric current, the overall energy consumption is projected to be much lower than conventional methods. Lehigh University is now optimizing the materials to maximize CO2 capture and minimize themore » energy needed for the process.« less

Fast de novo discovery of low-energy protein loop conformations.

PubMed

Wong, Samuel W K; Liu, Jun S; Kou, S C

2017-08-01

In the prediction of protein structure from amino acid sequence, loops are challenging regions for computational methods. Since loops are often located on the protein surface, they can have significant roles in determining protein functions and binding properties. Loop prediction without the aid of a structural template requires extensive conformational sampling and energy minimization, which are computationally difficult. In this article we present a new de novo loop sampling method, the Parallely filtered Energy Targeted All-atom Loop Sampler (PETALS) to rapidly locate low energy conformations. PETALS explores both backbone and side-chain positions of the loop region simultaneously according to the energy function selected by the user, and constructs a nonredundant ensemble of low energy loop conformations using filtering criteria. The method is illustrated with the DFIRE potential and DiSGro energy function for loops, and shown to be highly effective at discovering conformations with near-native (or better) energy. Using the same energy function as the DiSGro algorithm, PETALS samples conformations with both lower RMSDs and lower energies. PETALS is also useful for assessing the accuracy of different energy functions. PETALS runs rapidly, requiring an average time cost of 10 minutes for a length 12 loop on a single 3.2 GHz processor core, comparable to the fastest existing de novo methods for generating an ensemble of conformations. Proteins 2017; 85:1402-1412. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Development of a Hampton University Program for Novel Breast Cancer Imaging and Therapy Research

DTIC Science & Technology

2015-06-01

student ( Nanda Karthik) involved…. Should be able to give you some text!]. Aim 2 Develop and test a practical method for application of a magnetic field ...a Department of Energy (DOE) nuclear physics research facility operated by Jefferson Science Associates LLC. Jefferson Lab resources for this...minimally affected by breast density because of the higher energy photons of 99mTc. In a recent study that included patients who had inconclusive

Design optimization of a fuzzy distributed generation (DG) system with multiple renewable energy sources

NASA Astrophysics Data System (ADS)

Ganesan, T.; Elamvazuthi, I.; Shaari, Ku Zilati Ku; Vasant, P.

2012-09-01

The global rise in energy demands brings major obstacles to many energy organizations in providing adequate energy supply. Hence, many techniques to generate cost effective, reliable and environmentally friendly alternative energy source are being explored. One such method is the integration of photovoltaic cells, wind turbine generators and fuel-based generators, included with storage batteries. This sort of power systems are known as distributed generation (DG) power system. However, the application of DG power systems raise certain issues such as cost effectiveness, environmental impact and reliability. The modelling as well as the optimization of this DG power system was successfully performed in the previous work using Particle Swarm Optimization (PSO). The central idea of that work was to minimize cost, minimize emissions and maximize reliability (multi-objective (MO) setting) with respect to the power balance and design requirements. In this work, we introduce a fuzzy model that takes into account the uncertain nature of certain variables in the DG system which are dependent on the weather conditions (such as; the insolation and wind speed profiles). The MO optimization in a fuzzy environment was performed by applying the Hopfield Recurrent Neural Network (HNN). Analysis on the optimized results was then carried out.

The Multiple-Minima Problem in Protein Folding

NASA Astrophysics Data System (ADS)

Scheraga, Harold A.

1991-10-01

The conformational energy surface of a polypeptide or protein has many local minima, and conventional energy minimization procedures reach only a local minimum (near the starting point of the optimization algorithm) instead of the global minimum (the multiple-minima problem). Several procedures have been developed to surmount this problem, the most promising of which are: (a) build up procedure, (b) optimization of electrostatics, (c) Monte Carlo-plus-energy minimization, (d) electrostatically-driven Monte Carlo, (e) inclusion of distance restraints, (f) adaptive importance-sampling Monte Carlo, (g) relaxation of dimensionality, (h) pattern-recognition, and (i) diffusion equation method. These procedures have been applied to a variety of polypeptide structural problems, and the results of such computations are presented. These include the computation of the structures of open-chain and cyclic peptides, fibrous proteins and globular proteins. Present efforts are being devoted to scaling up these procedures from small polypeptides to proteins, to try to compute the three-dimensional structure of a protein from its amino sequence.

Optimal Operation Method of Smart House by Controllable Loads based on Smart Grid Topology

NASA Astrophysics Data System (ADS)

Yoza, Akihiro; Uchida, Kosuke; Yona, Atsushi; Senju, Tomonobu

2013-08-01

From the perspective of global warming suppression and depletion of energy resources, renewable energy such as wind generation (WG) and photovoltaic generation (PV) are getting attention in distribution systems. Additionally, all electrification apartment house or residence such as DC smart house have increased in recent years. However, due to fluctuating power from renewable energy sources and loads, supply-demand balancing fluctuations of power system become problematic. Therefore, "smart grid" has become very popular in the worldwide. This article presents a methodology for optimal operation of a smart grid to minimize the interconnection point power flow fluctuations. To achieve the proposed optimal operation, we use distributed controllable loads such as battery and heat pump. By minimizing the interconnection point power flow fluctuations, it is possible to reduce the maximum electric power consumption and the electric cost. This system consists of photovoltaics generator, heat pump, battery, solar collector, and load. In order to verify the effectiveness of the proposed system, MATLAB is used in simulations.

Discretized energy minimization in a wave guide with point sources

NASA Technical Reports Server (NTRS)

Propst, G.

1994-01-01

An anti-noise problem on a finite time interval is solved by minimization of a quadratic functional on the Hilbert space of square integrable controls. To this end, the one-dimensional wave equation with point sources and pointwise reflecting boundary conditions is decomposed into a system for the two propagating components of waves. Wellposedness of this system is proved for a class of data that includes piecewise linear initial conditions and piecewise constant forcing functions. It is shown that for such data the optimal piecewise constant control is the solution of a sparse linear system. Methods for its computational treatment are presented as well as examples of their applicability. The convergence of discrete approximations to the general optimization problem is demonstrated by finite element methods.

Interaction of 308-nm excimer laser light with temporomandibular joint related structures

NASA Astrophysics Data System (ADS)

Liesenhoff, Tim; Funk, Armin

1994-02-01

Arthroscopy of TMJ has become a clinically important and more and more accepted method for diagnosis and treatment of TMJ alteration. This minimal invasive method is clearly limited by the anatomical dimensions of the TMJ. A 308 nm excimer laserlight has already found clinical applications in angioplasty, ophthalmology, and dentistry. The aim of the presented study was to find out if it is possible to ablate TMJ related structures under arthroscopic conditions. It also aims to evaluate the energy-threshold for ablation and the maximal possible rate of ablation. Contrary to other laser systems it offers a unique combination of minimal tissue alteration, precise tissue ablation guidability through optical fibers, and a good transmission through water.

Conformational Sampling of a Biomolecular Rugged Energy Landscape.

PubMed

Rydzewski, Jakub; Jakubowski, Rafal; Nicosia, Giuseppe; Nowak, Wieslaw

2018-01-01

The protein structure refinement using conformational sampling is important in hitherto protein studies. In this paper, we examined the protein structure refinement by means of potential energy minimization using immune computing as a method of sampling conformations. The method was tested on the x-ray structure and 30 decoys of the mutant of [Leu]Enkephalin, a paradigmatic example of the biomolecular multiple-minima problem. In order to score the refined conformations, we used a standard potential energy function with the OPLSAA force field. The effectiveness of the search was assessed using a variety of methods. The robustness of sampling was checked by the energy yield function which measures quantitatively the number of the peptide decoys residing in an energetic funnel. Furthermore, the potential energy-dependent Pareto fronts were calculated to elucidate dissimilarities between peptide conformations and the native state as observed by x-ray crystallography. Our results showed that the probed potential energy landscape of [Leu]Enkephalin is self-similar on different metric scales and that the local potential energy minima of the peptide decoys are metastable, thus they can be refined to conformations whose potential energy is decreased by approximately 250 kJ/mol.

Method and apparatus for extracting water from air using a desiccant

DOEpatents

Spletzer, Barry L.; Callow, Diane Schafer

2003-01-01

The present invention provides a method and apparatus for extracting liquid water from moist air using minimal energy input. The method can be considered as four phases: (1) adsorbing water from air into a desiccant, (2) isolating the water-laden desiccant from the air source, (3) desorbing water as vapor from the desiccant into a chamber, and (4) isolating the desiccant from the chamber, and compressing the vapor in the chamber to form liquid condensate. The liquid condensate can be removed for use. Careful design of the dead volumes and pressure balances can minimize the energy required. The dried air can be exchanged for fresh moist air and the process repeated. An apparatus comprises a first chamber in fluid communication with a desiccant, and having ports to intake moist air and exhaust dried air. The apparatus also comprises a second chamber in fluid communication with the desiccant. The second chamber allows variable internal pressure, and has a port for removal of liquid condensate. Each chamber can be configured to be isolated or in communication with the desiccant. The first chamber can be configured to be isolated or in communication with a course of moist air. Various arrangements of valves, pistons, and chambers are described.

Method for materials deposition by ablation transfer processing

DOEpatents

Weiner, K.H.

1996-04-16

A method in which a thin layer of semiconducting, insulating, or metallic material is transferred by ablation from a source substrate, coated uniformly with a thin layer of said material, to a target substrate, where said material is desired, with a pulsed, high intensity, patternable beam of energy. The use of a patternable beam allows area-selective ablation from the source substrate resulting in additive deposition of the material onto the target substrate which may require a very low percentage of the area to be covered. Since material is placed only where it is required, material waste can be minimized by reusing the source substrate for depositions on multiple target substrates. Due to the use of a pulsed, high intensity energy source the target substrate remains at low temperature during the process, and thus low-temperature, low cost transparent glass or plastic can be used as the target substrate. The method can be carried out atmospheric pressures and at room temperatures, thus eliminating vacuum systems normally required in materials deposition processes. This invention has particular application in the flat panel display industry, as well as minimizing materials waste and associated costs. 1 fig.

Non-Rocket Earth-Moon Transport System

NASA Technical Reports Server (NTRS)

Bolonkin, Alexander

2002-01-01

This paper proposes a new method and transportation system to travel to the Moon. This transportation system uses a mechanical energy transfer and requires only minimal energy so that it provides a 'Free Trip' into space. The method uses the rotary and kinetic energy of the Moon. This paper presents the theory and results of computations for the project provided Free Trips (without rockets and spend a big energy) to the Moon for six thousand people annually. The project uses artificial materials like nanotubes and whiskers that have a ratio of tensile strength to density equal 4 million meters. In the future, nanotubes will be produced that can reach a specific stress up 100 millions meter and will significantly improve the parameters of suggested project. The author is prepared to discuss the problems with serious organizations that want to research and develop these innovations.

Energy minimization for self-organized structure formation and actuation

NASA Astrophysics Data System (ADS)

Kofod, Guggi; Wirges, Werner; Paajanen, Mika; Bauer, Siegfried

2007-02-01

An approach for creating complex structures with embedded actuation in planar manufacturing steps is presented. Self-organization and energy minimization are central to this approach, illustrated with a model based on minimization of the hyperelastic free energy strain function of a stretched elastomer and the bending elastic energy of a plastic frame. A tulip-shaped gripper structure illustrates the technological potential of the approach. Advantages are simplicity of manufacture, complexity of final structures, and the ease with which any electroactive material can be exploited as means of actuation.

Bond breaking in epoxy systems: A combined QM/MM approach

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

Barr, Stephen A.; Ecker, Allison M.; Berry, Rajiv J., E-mail: Rajiv.Berry@us.af.mil

2016-06-28

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required. In the method presented here, strain is applied to the system using a classical force field, and all bond lengths are monitored.more » When a bond is stretched past a threshold value, a zone surrounding the bond is used in a QM energy minimization to determine which, if any, bonds break. The QM results are then used to reconstitute the system to continue the classical simulation at progressively larger strain until another QM calculation is triggered. In this way, a QM calculation is only computed when and where needed, allowing for efficient simulations. A robust QM method for energy minimization has been determined, as well as appropriate values for the QM zone size and the threshold bond length. Compute times do not differ dramatically from classical molecular mechanical simulations.« less

Prediction-based Dynamic Energy Management in Wireless Sensor Networks

PubMed Central

Wang, Xue; Ma, Jun-Jie; Wang, Sheng; Bi, Dao-Wei

2007-01-01

Energy consumption is a critical constraint in wireless sensor networks. Focusing on the energy efficiency problem of wireless sensor networks, this paper proposes a method of prediction-based dynamic energy management. A particle filter was introduced to predict a target state, which was adopted to awaken wireless sensor nodes so that their sleep time was prolonged. With the distributed computing capability of nodes, an optimization approach of distributed genetic algorithm and simulated annealing was proposed to minimize the energy consumption of measurement. Considering the application of target tracking, we implemented target position prediction, node sleep scheduling and optimal sensing node selection. Moreover, a routing scheme of forwarding nodes was presented to achieve extra energy conservation. Experimental results of target tracking verified that energy-efficiency is enhanced by prediction-based dynamic energy management.

Prediction-based manufacturing center self-adaptive demand side energy optimization in cyber physical systems

NASA Astrophysics Data System (ADS)

Sun, Xinyao; Wang, Xue; Wu, Jiangwei; Liu, Youda

2014-05-01

Cyber physical systems(CPS) recently emerge as a new technology which can provide promising approaches to demand side management(DSM), an important capability in industrial power systems. Meanwhile, the manufacturing center is a typical industrial power subsystem with dozens of high energy consumption devices which have complex physical dynamics. DSM, integrated with CPS, is an effective methodology for solving energy optimization problems in manufacturing center. This paper presents a prediction-based manufacturing center self-adaptive energy optimization method for demand side management in cyber physical systems. To gain prior knowledge of DSM operating results, a sparse Bayesian learning based componential forecasting method is introduced to predict 24-hour electric load levels for specific industrial areas in China. From this data, a pricing strategy is designed based on short-term load forecasting results. To minimize total energy costs while guaranteeing manufacturing center service quality, an adaptive demand side energy optimization algorithm is presented. The proposed scheme is tested in a machining center energy optimization experiment. An AMI sensing system is then used to measure the demand side energy consumption of the manufacturing center. Based on the data collected from the sensing system, the load prediction-based energy optimization scheme is implemented. By employing both the PSO and the CPSO method, the problem of DSM in the manufacturing center is solved. The results of the experiment show the self-adaptive CPSO energy optimization method enhances optimization by 5% compared with the traditional PSO optimization method.

A minimization principle for the description of modes associated with finite-time instabilities

PubMed Central

Babaee, H.

2016-01-01

We introduce a minimization formulation for the determination of a finite-dimensional, time-dependent, orthonormal basis that captures directions of the phase space associated with transient instabilities. While these instabilities have finite lifetime, they can play a crucial role either by altering the system dynamics through the activation of other instabilities or by creating sudden nonlinear energy transfers that lead to extreme responses. However, their essentially transient character makes their description a particularly challenging task. We develop a minimization framework that focuses on the optimal approximation of the system dynamics in the neighbourhood of the system state. This minimization formulation results in differential equations that evolve a time-dependent basis so that it optimally approximates the most unstable directions. We demonstrate the capability of the method for two families of problems: (i) linear systems, including the advection–diffusion operator in a strongly non-normal regime as well as the Orr–Sommerfeld/Squire operator, and (ii) nonlinear problems, including a low-dimensional system with transient instabilities and the vertical jet in cross-flow. We demonstrate that the time-dependent subspace captures the strongly transient non-normal energy growth (in the short-time regime), while for longer times the modes capture the expected asymptotic behaviour. PMID:27118900

Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

ERIC Educational Resources Information Center

Wai, C. M.; Hutchinson, S. G.

1989-01-01

Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

Passive designs and renewable energy systems optimization of a net zero energy building in Embrun/France

NASA Astrophysics Data System (ADS)

Harkouss, F.; Biwole, P. H.; Fardoun, F.

2018-05-01

Buildings’ optimization is a smart method to inspect the available design choices starting from passive strategies, to energy efficient systems and finally towards the adequate renewable energy system to be implemented. This paper outlines the methodology and the cost-effectiveness potential for optimizing the design of net-zero energy building in a French city; Embrun. The non-dominated sorting genetic algorithm is chosen in order to minimize thermal, electrical demands and life cycle cost while reaching the net zero energy balance; and thus getting the Pareto-front. Elimination and Choice Expressing the Reality decision making method is applied to the Pareto-front so as to obtain one optimal solution. A wide range of energy efficiency measures are investigated, besides solar energy systems are employed to produce required electricity and hot water for domestic purposes. The results indicate that the appropriate selection of the passive parameters is very important and critical in reducing the building energy consumption. The optimum design parameters yield to a decrease of building’s thermal loads and life cycle cost by 32.96% and 14.47% respectively.

Minimization of energy and surface roughness of the products machined by milling

NASA Astrophysics Data System (ADS)

Belloufi, A.; Abdelkrim, M.; Bouakba, M.; Rezgui, I.

2017-08-01

Metal cutting represents a large portion in the manufacturing industries, which makes this process the largest consumer of energy. Energy consumption is an indirect source of carbon footprint, we know that CO2 emissions come from the production of energy. Therefore high energy consumption requires a large production, which leads to high cost and a large amount of CO2 emissions. At this day, a lot of researches done on the Metal cutting, but the environmental problems of the processes are rarely discussed. The right selection of cutting parameters is an effective method to reduce energy consumption because of the direct relationship between energy consumption and cutting parameters in machining processes. Therefore, one of the objectives of this research is to propose an optimization strategy suitable for machining processes (milling) to achieve the optimum cutting conditions based on the criterion of the energy consumed during the milling. In this paper the problem of energy consumed in milling is solved by an optimization method chosen. The optimization is done according to the different requirements in the process of roughing and finishing under various technological constraints.

Energy-optimal path planning in the coastal ocean

NASA Astrophysics Data System (ADS)

Subramani, Deepak N.; Haley, Patrick J.; Lermusiaux, Pierre F. J.

2017-05-01

We integrate data-driven ocean modeling with the stochastic Dynamically Orthogonal (DO) level-set optimization methodology to compute and study energy-optimal paths, speeds, and headings for ocean vehicles in the Middle-Atlantic Bight (MAB) region. We hindcast the energy-optimal paths from among exact time-optimal paths for the period 28 August 2006 to 9 September 2006. To do so, we first obtain a data-assimilative multiscale reanalysis, combining ocean observations with implicit two-way nested multiresolution primitive-equation simulations of the tidal-to-mesoscale dynamics in the region. Second, we solve the reduced-order stochastic DO level-set partial differential equations (PDEs) to compute the joint probability of minimum arrival time, vehicle-speed time series, and total energy utilized. Third, for each arrival time, we select the vehicle-speed time series that minimize the total energy utilization from the marginal probability of vehicle-speed and total energy. The corresponding energy-optimal path and headings are obtained through the exact particle-backtracking equation. Theoretically, the present methodology is PDE-based and provides fundamental energy-optimal predictions without heuristics. Computationally, it is 3-4 orders of magnitude faster than direct Monte Carlo methods. For the missions considered, we analyze the effects of the regional tidal currents, strong wind events, coastal jets, shelfbreak front, and other local circulations on the energy-optimal paths. Results showcase the opportunities for vehicles that intelligently utilize the ocean environment to minimize energy usage, rigorously integrating ocean forecasting with optimal control of autonomous vehicles.

Statistical physics inspired energy-efficient coded-modulation for optical communications.

PubMed

Djordjevic, Ivan B; Xu, Lei; Wang, Ting

2012-04-15

Because Shannon's entropy can be obtained by Stirling's approximation of thermodynamics entropy, the statistical physics energy minimization methods are directly applicable to the signal constellation design. We demonstrate that statistical physics inspired energy-efficient (EE) signal constellation designs, in combination with large-girth low-density parity-check (LDPC) codes, significantly outperform conventional LDPC-coded polarization-division multiplexed quadrature amplitude modulation schemes. We also describe an EE signal constellation design algorithm. Finally, we propose the discrete-time implementation of D-dimensional transceiver and corresponding EE polarization-division multiplexed system. © 2012 Optical Society of America

Designing single- and multiple-shell sampling schemes for diffusion MRI using spherical code.

PubMed

Cheng, Jian; Shen, Dinggang; Yap, Pew-Thian

2014-01-01

In diffusion MRI (dMRI), determining an appropriate sampling scheme is crucial for acquiring the maximal amount of information for data reconstruction and analysis using the minimal amount of time. For single-shell acquisition, uniform sampling without directional preference is usually favored. To achieve this, a commonly used approach is the Electrostatic Energy Minimization (EEM) method introduced in dMRI by Jones et al. However, the electrostatic energy formulation in EEM is not directly related to the goal of optimal sampling-scheme design, i.e., achieving large angular separation between sampling points. A mathematically more natural approach is to consider the Spherical Code (SC) formulation, which aims to achieve uniform sampling by maximizing the minimal angular difference between sampling points on the unit sphere. Although SC is well studied in the mathematical literature, its current formulation is limited to a single shell and is not applicable to multiple shells. Moreover, SC, or more precisely continuous SC (CSC), currently can only be applied on the continuous unit sphere and hence cannot be used in situations where one or several subsets of sampling points need to be determined from an existing sampling scheme. In this case, discrete SC (DSC) is required. In this paper, we propose novel DSC and CSC methods for designing uniform single-/multi-shell sampling schemes. The DSC and CSC formulations are solved respectively by Mixed Integer Linear Programming (MILP) and a gradient descent approach. A fast greedy incremental solution is also provided for both DSC and CSC. To our knowledge, this is the first work to use SC formulation for designing sampling schemes in dMRI. Experimental results indicate that our methods obtain larger angular separation and better rotational invariance than the generalized EEM (gEEM) method currently used in the Human Connectome Project (HCP).

Carbon dioxide absorber and regeneration assemblies useful for power plant flue gas

DOEpatents

Vimalchand, Pannalal; Liu, Guohai; Peng, Wan Wang

2012-11-06

Disclosed are apparatus and method to treat large amounts of flue gas from a pulverized coal combustion power plant. The flue gas is contacted with solid sorbents to selectively absorb CO.sub.2, which is then released as a nearly pure CO.sub.2 gas stream upon regeneration at higher temperature. The method is capable of handling the necessary sorbent circulation rates of tens of millions of lbs/hr to separate CO.sub.2 from a power plant's flue gas stream. Because pressurizing large amounts of flue gas is cost prohibitive, the method of this invention minimizes the overall pressure drop in the absorption section to less than 25 inches of water column. The internal circulation of sorbent within the absorber assembly in the proposed method not only minimizes temperature increases in the absorber to less than 25.degree. F., but also increases the CO.sub.2 concentration in the sorbent to near saturation levels. Saturating the sorbent with CO.sub.2 in the absorber section minimizes the heat energy needed for sorbent regeneration. The commercial embodiments of the proposed method can be optimized for sorbents with slower or faster absorption kinetics, low or high heat release rates, low or high saturation capacities and slower or faster regeneration kinetics.

A method to assess the population-level consequences of wind energy facilities on bird and bat species: Chapter

USGS Publications Warehouse

Diffendorfer, James E.; Beston, Julie A.; Merrill, Matthew; Stanton, Jessica C.; Corum, Margo D.; Loss, Scott R.; Thogmartin, Wayne E.; Johnson, Douglas H.; Erickson, Richard A.; Heist, Kevin W.

2016-01-01

For this study, a methodology was developed for assessing impacts of wind energy generation on populations of birds and bats at regional to national scales. The approach combines existing methods in applied ecology for prioritizing species in terms of their potential risk from wind energy facilities and estimating impacts of fatalities on population status and trend caused by collisions with wind energy infrastructure. Methods include a qualitative prioritization approach, demographic models, and potential biological removal. The approach can be used to prioritize species in need of more thorough study as well as to identify species with minimal risk. However, the components of this methodology require simplifying assumptions and the data required may be unavailable or of poor quality for some species. These issues should be carefully considered before using the methodology. The approach will increase in value as more data become available and will broaden the understanding of anthropogenic sources of mortality on bird and bat populations.

Development of energy saving automatic air conditioner

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

Okada, T.; Iijima, T.; Kakinuma, A.

1986-01-01

This paper discusses an automatic air conditioner which adopts a new energy saving control method for controlling heat exchange at the heater and the cooler instead of the conventional reheat air-mix one. In this new air conditioner, the cooler does not work when the passenger room is heated and similarly the heater does not work when the passenger room is cooled, minimizing the use rate of the cooler which accounts for the most of the air conditioner's power consumption. Nonetheless, the heat released from the air conditioner to the room can be adjusted smoothly from maximum cooling to maximum heatingmore » just the same as in the conventional type. The results of on-vehicle comparison tests of the above two methods have shown that the energy saving control method saves nearly half of the energy which is consumed in a year with the conventional one, with the room being kept around 25/sup 0/C (77/sup 0/F).« less

A permanent magnet tubular linear generator for wave energy conversion

NASA Astrophysics Data System (ADS)

Yu, Haitao; Liu, Chunyuan; Yuan, Bang; Hu, Minqiang; Huang, Lei; Zhou, Shigui

2012-04-01

A novel three-phase permanent magnet tubular linear generator (PMTLG) with Halbach array is proposed for the sea wave energy conversion. Non-linear axi-symmetrical finite element method (FEM) is implemented to calculate the magnetic fields along air-gap for different Halbach arrays of PMTLGs. The PMTLG characteristics are analyzed and the simulation results are validated by the experiment. An assistant tooth is implemented to greatly minimize the end and cogging effects which cause the oscillatory detent force.

A Series of Molecular Dynamics and Homology Modeling Computer Labs for an Undergraduate Molecular Modeling Course

ERIC Educational Resources Information Center

Elmore, Donald E.; Guayasamin, Ryann C.; Kieffer, Madeleine E.

2010-01-01

As computational modeling plays an increasingly central role in biochemical research, it is important to provide students with exposure to common modeling methods in their undergraduate curriculum. This article describes a series of computer labs designed to introduce undergraduate students to energy minimization, molecular dynamics simulations,…

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

Mayle, Scott; Gupta, Tanuj; Davis, Sam

Monitoring of the intrinsic temperature and the thermal management is discussed for the carbon nanotube nano-circuits. The experimental results concerning fabricating and testing of a thermometer able to monitor the intrinsic temperature on nanoscale are reported. We also suggest a model which describes a bi-metal multilayer system able to filter the heat flow, based on separating the electron and phonon components one from another. The bi-metal multilayer structure minimizes the phonon component of the heat flow, while retaining the electronic part. The method allows one to improve the overall performance of the electronic nano-circuits due to minimizing the energy dissipation.

Nonlocal low-rank and sparse matrix decomposition for spectral CT reconstruction

NASA Astrophysics Data System (ADS)

Niu, Shanzhou; Yu, Gaohang; Ma, Jianhua; Wang, Jing

2018-02-01

Spectral computed tomography (CT) has been a promising technique in research and clinics because of its ability to produce improved energy resolution images with narrow energy bins. However, the narrow energy bin image is often affected by serious quantum noise because of the limited number of photons used in the corresponding energy bin. To address this problem, we present an iterative reconstruction method for spectral CT using nonlocal low-rank and sparse matrix decomposition (NLSMD), which exploits the self-similarity of patches that are collected in multi-energy images. Specifically, each set of patches can be decomposed into a low-rank component and a sparse component, and the low-rank component represents the stationary background over different energy bins, while the sparse component represents the rest of the different spectral features in individual energy bins. Subsequently, an effective alternating optimization algorithm was developed to minimize the associated objective function. To validate and evaluate the NLSMD method, qualitative and quantitative studies were conducted by using simulated and real spectral CT data. Experimental results show that the NLSMD method improves spectral CT images in terms of noise reduction, artifact suppression and resolution preservation.

Credit Risk Evaluation of Power Market Players with Random Forest

NASA Astrophysics Data System (ADS)

Umezawa, Yasushi; Mori, Hiroyuki

A new method is proposed for credit risk evaluation in a power market. The credit risk evaluation is to measure the bankruptcy risk of the company. The power system liberalization results in new environment that puts emphasis on the profit maximization and the risk minimization. There is a high probability that the electricity transaction causes a risk between companies. So, power market players are concerned with the risk minimization. As a management strategy, a risk index is requested to evaluate the worth of the business partner. This paper proposes a new method for evaluating the credit risk with Random Forest (RF) that makes ensemble learning for the decision tree. RF is one of efficient data mining technique in clustering data and extracting relationship between input and output data. In addition, the method of generating pseudo-measurements is proposed to improve the performance of RF. The proposed method is successfully applied to real financial data of energy utilities in the power market. A comparison is made between the proposed and the conventional methods.

Crocin loaded nano-emulsions: Factors affecting emulsion properties in spontaneous emulsification.

PubMed

Mehrnia, Mohammad-Amin; Jafari, Seid-Mahdi; Makhmal-Zadeh, Behzad S; Maghsoudlou, Yahya

2016-03-01

Spontaneous emulsification may be used for encapsulating bioactive compounds in food and pharmaceutical industry. It has several advantages over high energy and other low energy methods including, protecting sensitive compounds against severe conditions of high energy method and its ability to minimize surfactant, removal of cosurfactant and thermal stability compared with other low energy methods. In this study, we examined possibility of encapsulating highly soluble crocin in W/O micro-emulsions using spontaneous method which further could be used for making double emulsions. Nonionic surfactants of Span 80 and polyglycerol polyricinoleate (PGPR) were used for making micro-emulsions that showed the high potential of PGPR for spontaneous method. Surfactant to water ratio (SWR%) was evaluated to find the highest amount of aqueous phase which can be dispersed in organic phase. Droplet size decreased by increasing SWR toward the SWR=100% which had the smallest droplet size and then increased at higher levels of surfactant. By increasing SWR, shear viscosity increased which showed the high effect of PGPR on rheological properties. This study shows in addition to W/O micro-emulsions, spontaneous method could be used for preparing stable O/W micro-emulsions. Copyright © 2015 Elsevier B.V. All rights reserved.

Sensitivity analysis and optimization method for the fabrication of one-dimensional beam-splitting phase gratings

PubMed Central

Pacheco, Shaun; Brand, Jonathan F.; Zaverton, Melissa; Milster, Tom; Liang, Rongguang

2015-01-01

A method to design one-dimensional beam-spitting phase gratings with low sensitivity to fabrication errors is described. The method optimizes the phase function of a grating by minimizing the integrated variance of the energy of each output beam over a range of fabrication errors. Numerical results for three 1x9 beam splitting phase gratings are given. Two optimized gratings with low sensitivity to fabrication errors were compared with a grating designed for optimal efficiency. These three gratings were fabricated using gray-scale photolithography. The standard deviation of the 9 outgoing beam energies in the optimized gratings were 2.3 and 3.4 times lower than the optimal efficiency grating. PMID:25969268

Life cycle optimization model for integrated cogeneration and energy systems applications in buildings

NASA Astrophysics Data System (ADS)

Osman, Ayat E.

Energy use in commercial buildings constitutes a major proportion of the energy consumption and anthropogenic emissions in the USA. Cogeneration systems offer an opportunity to meet a building's electrical and thermal demands from a single energy source. To answer the question of what is the most beneficial and cost effective energy source(s) that can be used to meet the energy demands of the building, optimizations techniques have been implemented in some studies to find the optimum energy system based on reducing cost and maximizing revenues. Due to the significant environmental impacts that can result from meeting the energy demands in buildings, building design should incorporate environmental criteria in the decision making criteria. The objective of this research is to develop a framework and model to optimize a building's operation by integrating congregation systems and utility systems in order to meet the electrical, heating, and cooling demand by considering the potential life cycle environmental impact that might result from meeting those demands as well as the economical implications. Two LCA Optimization models have been developed within a framework that uses hourly building energy data, life cycle assessment (LCA), and mixed-integer linear programming (MILP). The objective functions that are used in the formulation of the problems include: (1) Minimizing life cycle primary energy consumption, (2) Minimizing global warming potential, (3) Minimizing tropospheric ozone precursor potential, (4) Minimizing acidification potential, (5) Minimizing NOx, SO 2 and CO2, and (6) Minimizing life cycle costs, considering a study period of ten years and the lifetime of equipment. The two LCA optimization models can be used for: (a) long term planning and operational analysis in buildings by analyzing the hourly energy use of a building during a day and (b) design and quick analysis of building operation based on periodic analysis of energy use of a building in a year. A Pareto-optimal frontier is also derived, which defines the minimum cost required to achieve any level of environmental emission or primary energy usage value or inversely the minimum environmental indicator and primary energy usage value that can be achieved and the cost required to achieve that value.

Technology Utilization House Study Report. [For Energy Conservation

NASA Technical Reports Server (NTRS)

1974-01-01

The objectives of Project TECH are: (1) to construct a single family detached dwelling for demonstrating the application of advanced technology and minimizing the requirement for energy and utility services, and (2) to help influence future development in home construction by defining the interaction of integrated energy and water management systems with building configuration and construction materials. Components and methods expected to be cost effective over a 20 year span were studied. Emphasis was placed on the utilization of natural heating and cooling characteristics. Orientation and location of windows, landscaping, natural ventilation, and characteristics of the local climate and microclimate were intended to be used to best advantage. Energy conserving homes are most efficient when design for specific sites, therefore project TECH should not be considered a prototype design suitable for all locations. However, it does provide ideas and analytical methods which can be applied to some degree in all housing.

Variational Approach to Enhanced Sampling and Free Energy Calculations

NASA Astrophysics Data System (ADS)

Valsson, Omar; Parrinello, Michele

2014-08-01

The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

New Approaches to Minimum-Energy Design of Integer- and Fractional-Order Perfect Control Algorithms

NASA Astrophysics Data System (ADS)

Hunek, Wojciech P.; Wach, Łukasz

2017-10-01

In this paper the new methods concerning the energy-based minimization of the perfect control inputs is presented. For that reason the multivariable integer- and fractional-order models are applied which can be used for describing a various real world processes. Up to now, the classical approaches have been used in forms of minimum-norm/least squares inverses. Notwithstanding, the above-mentioned tool do not guarantee the optimal control corresponding to optimal input energy. Therefore the new class of inversebased methods has been introduced, in particular the new σ- and H-inverse of nonsquare parameter and polynomial matrices. Thus a proposed solution remarkably outperforms the typical ones in systems where the control runs can be understood in terms of different physical quantities, for example heat and mass transfer, electricity etc. A simulation study performed in Matlab/Simulink environment confirms the big potential of the new energy-based approaches.

Conversion of laser energy to gas kinetic energy

NASA Technical Reports Server (NTRS)

Caledonia, G. E.

1976-01-01

Techniques for the gas phase absorption of laser radiation for ultimate conversion to gas kinetic energy are discussed. Particular emphasis is placed on absorption by the vibration rotation bands of diatomic molecules at high pressures. This high pressure absorption appears to offer efficient conversion of laser energy to gas translational energy. Bleaching and chemical effects are minimized and the variation of the total absorption coefficient with temperature is minimal.

The variational method in quantum mechanics: an elementary introduction

NASA Astrophysics Data System (ADS)

Borghi, Riccardo

2018-05-01

Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: ‘completion of square’ and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.

Optimal trajectories for aeroassisted orbital transfer

NASA Technical Reports Server (NTRS)

Miele, A.; Venkataraman, P.

1983-01-01

Consideration is given to classical and minimax problems involved in aeroassisted transfer from high earth orbit (HEO) to low earth orbit (LEO). The transfer is restricted to coplanar operation, with trajectory control effected by means of lift modulation. The performance of the maneuver is indexed to the energy expenditure or, alternatively, the time integral of the heating rate. Firist-order optimality conditions are defined for the classical approach, as are a sequential gradient-restoration algorithm and a combined gradient-restoration algorithm. Minimization techniques are presented for the aeroassisted transfer energy consumption and time-delay integral of the heating rate, as well as minimization of the pressure. It is shown that the eigenvalues of the Jacobian matrix of the differential system is both stiff and unstable, implying that the sequential gradient restoration algorithm in its present version is unsuitable. A new method, involving a multipoint approach to the two-poing boundary value problem, is recommended.

Optimality Principles for Model-Based Prediction of Human Gait

PubMed Central

Ackermann, Marko; van den Bogert, Antonie J.

2010-01-01

Although humans have a large repertoire of potential movements, gait patterns tend to be stereotypical and appear to be selected according to optimality principles such as minimal energy. When applied to dynamic musculoskeletal models such optimality principles might be used to predict how a patient’s gait adapts to mechanical interventions such as prosthetic devices or surgery. In this paper we study the effects of different performance criteria on predicted gait patterns using a 2D musculoskeletal model. The associated optimal control problem for a family of different cost functions was solved utilizing the direct collocation method. It was found that fatigue-like cost functions produced realistic gait, with stance phase knee flexion, as opposed to energy-related cost functions which avoided knee flexion during the stance phase. We conclude that fatigue minimization may be one of the primary optimality principles governing human gait. PMID:20074736

Modeling chain folding in protein-constrained circular DNA.

PubMed Central

Martino, J A; Olson, W K

1998-01-01

An efficient method for sampling equilibrium configurations of DNA chains binding one or more DNA-bending proteins is presented. The technique is applied to obtain the tertiary structures of minimal bending energy for a selection of dinucleosomal minichromosomes that differ in degree of protein-DNA interaction, protein spacing along the DNA chain contour, and ring size. The protein-bound portions of the DNA chains are represented by tight, left-handed supercoils of fixed geometry. The protein-free regions are modeled individually as elastic rods. For each random spatial arrangement of the two nucleosomes assumed during a stochastic search for the global minimum, the paths of the flexible connecting DNA segments are determined through a numerical solution of the equations of equilibrium for torsionally relaxed elastic rods. The minimal energy forms reveal how protein binding and spacing and plasmid size differentially affect folding and offer new insights into experimental minichromosome systems. PMID:9591675

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

PubMed

Wu, Guosheng; Robertson, Daniel H; Brooks, Charles L; Vieth, Michal

2003-10-01

The influence of various factors on the accuracy of protein-ligand docking is examined. The factors investigated include the role of a grid representation of protein-ligand interactions, the initial ligand conformation and orientation, the sampling rate of the energy hyper-surface, and the final minimization. A representative docking method is used to study these factors, namely, CDOCKER, a molecular dynamics (MD) simulated-annealing-based algorithm. A major emphasis in these studies is to compare the relative performance and accuracy of various grid-based approximations to explicit all-atom force field calculations. In these docking studies, the protein is kept rigid while the ligands are treated as fully flexible and a final minimization step is used to refine the docked poses. A docking success rate of 74% is observed when an explicit all-atom representation of the protein (full force field) is used, while a lower accuracy of 66-76% is observed for grid-based methods. All docking experiments considered a 41-member protein-ligand validation set. A significant improvement in accuracy (76 vs. 66%) for the grid-based docking is achieved if the explicit all-atom force field is used in a final minimization step to refine the docking poses. Statistical analysis shows that even lower-accuracy grid-based energy representations can be effectively used when followed with full force field minimization. The results of these grid-based protocols are statistically indistinguishable from the detailed atomic dockings and provide up to a sixfold reduction in computation time. For the test case examined here, improving the docking accuracy did not necessarily enhance the ability to estimate binding affinities using the docked structures. Copyright 2003 Wiley Periodicals, Inc.

Reproducing the Ensemble Average Polar Solvation Energy of a Protein from a Single Structure: Gaussian-Based Smooth Dielectric Function for Macromolecular Modeling.

PubMed

Chakravorty, Arghya; Jia, Zhe; Li, Lin; Zhao, Shan; Alexov, Emil

2018-02-13

Typically, the ensemble average polar component of solvation energy (ΔG polar solv ) of a macromolecule is computed using molecular dynamics (MD) or Monte Carlo (MC) simulations to generate conformational ensemble and then single/rigid conformation solvation energy calculation is performed on each snapshot. The primary objective of this work is to demonstrate that Poisson-Boltzmann (PB)-based approach using a Gaussian-based smooth dielectric function for macromolecular modeling previously developed by us (Li et al. J. Chem. Theory Comput. 2013, 9 (4), 2126-2136) can reproduce that ensemble average (ΔG polar solv ) of a protein from a single structure. We show that the Gaussian-based dielectric model reproduces the ensemble average ΔG polar solv (⟨ΔG polar solv ⟩) from an energy-minimized structure of a protein regardless of the minimization environment (structure minimized in vacuo, implicit or explicit waters, or crystal structure); the best case, however, is when it is paired with an in vacuo-minimized structure. In other minimization environments (implicit or explicit waters or crystal structure), the traditional two-dielectric model can still be selected with which the model produces correct solvation energies. Our observations from this work reflect how the ability to appropriately mimic the motion of residues, especially the salt bridge residues, influences a dielectric model's ability to reproduce the ensemble average value of polar solvation free energy from a single in vacuo-minimized structure.

Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

NASA Astrophysics Data System (ADS)

Stefanucci, G.; Pavlyukh, Y.; Uimonen, A.-M.; van Leeuwen, R.

2014-09-01

We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a straightforward inclusion of vertex diagrams beyond the GW approximation. Our approach consists of a two-step procedure: We first express the approximate many-body self-energy as a product of half-diagrams and then identify the minimal number of half-diagrams to add in order to form a perfect square. The resulting self-energy is an unconventional sum of self-energy diagrams in which the internal lines of half a diagram are time-ordered Green's functions, whereas those of the other half are anti-time-ordered Green's functions, and the lines joining the two halves are either lesser or greater Green's functions. The theory is developed using noninteracting Green's functions and subsequently extended to self-consistent Green's functions. Issues related to the conserving properties of diagrammatic approximations with positive spectral functions are also addressed. As a major application of the formalism we derive the minimal set of additional diagrams to make positive the spectral function of the GW approximation with lowest-order vertex corrections and screened interactions. The method is then applied to vertex corrections in the three-dimensional homogeneous electron gas by using a combination of analytical frequency integrations and numerical Monte Carlo momentum integrations to evaluate the diagrams.

A fast and sensitive TLD method for measurement of energy and homogeneity of electron beams using transmitted radiation through lead.

PubMed

Pradhan, A S; Quast, U; Sharma, P K

1994-09-01

A simple and fast, but sensitive TLD method for the measurement of energy and homogeneity of therapeutically used electron beams has been developed and tested. This method is based on the fact that when small thicknesses of high-Z absorbers such as lead are interposed in the high-energy electron beams, the transmitted radiation increases with the energy of the electron beams. Consequently, the ratio of readouts of TLDS held on the two sides of a lead plate varied sharply (by factor of 70) with a change in energy of the electron beam from 5 MeV to 18 MeV, offering a very sensitive method for the measurement of the energy of electron beams. By using the ratio of TL readouts of two types of TLD ribbon with widely different sensitivities, LiF TLD-700 ribbons on the upstream side and highly sensitive CaF2:Dy TLD-200 ribbons on the downstream side, an electron energy discrimination of better than +/- 0.1 MeV could be achieved. The homogeneity of the electron beam energy and the absorbed dose was measured by using a jig in which the TLDS were held in the desired array on both sides of a 4 mm thick lead plate. The method takes minimal beam time and makes it possible to carry out measurements for the audit of the quality of electron beams as well as for intercomparison of beams by mail.

Dimension Reduction for the Landau-de Gennes Model on Curved Nematic Thin Films

NASA Astrophysics Data System (ADS)

Golovaty, Dmitry; Montero, José Alberto; Sternberg, Peter

2017-12-01

We use the method of Γ -convergence to study the behavior of the Landau-de Gennes model for a nematic liquid crystalline film attached to a general fixed surface in the limit of vanishing thickness. This paper generalizes the approach in Golovaty et al. (J Nonlinear Sci 25(6):1431-1451, 2015) where we considered a similar problem for a planar surface. Since the anchoring energy dominates when the thickness of the film is small, it is essential to understand its influence on the structure of the minimizers of the limiting energy. In particular, the anchoring energy dictates the class of admissible competitors and the structure of the limiting problem. We assume general weak anchoring conditions on the top and the bottom surfaces of the film and strong Dirichlet boundary conditions on the lateral boundary of the film when the surface is not closed. We establish a general convergence result to an energy defined on the surface that involves a somewhat surprising remnant of the normal component of the tensor gradient. Then we exhibit one effect of curvature through an analysis of the behavior of minimizers to the limiting problem when the substrate is a frustum.

Radial Symmetry of p-Harmonic Minimizers

NASA Astrophysics Data System (ADS)

Koski, Aleksis; Onninen, Jani

2018-03-01

"It is still not known if the radial cavitating minimizers obtained by uc(Ball) (Philos Trans R Soc Lond A 306:557-611, 1982) (and subsequently by many others) are global minimizers of any physically reasonable nonlinearly elastic energy". This quotation is from uc(Sivaloganathan) and uc(Spector) (Ann Inst Henri Poincaré Anal Non Linéaire 25(1):201-213, 2008) and seems to be still accurate. The model case of the p-harmonic energy is considered here. We prove that the planar radial minimizers are indeed the global minimizers provided we prescribe the admissible deformations on the boundary. In the traction free setting, however, even the identity map need not be a global minimizer.

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

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Influence of water quality on the embodied energy of drinking water treatment.

PubMed

Santana, Mark V E; Zhang, Qiong; Mihelcic, James R

2014-01-01

Urban water treatment plants rely on energy intensive processes to provide safe, reliable water to users. Changes in influent water quality may alter the operation of a water treatment plant and its associated energy use or embodied energy. Therefore the objective of this study is to estimate the effect of influent water quality on the operational embodied energy of drinking water, using the city of Tampa, Florida as a case study. Water quality and water treatment data were obtained from the David L Tippin Water Treatment Facility (Tippin WTF). Life cycle energy analysis (LCEA) was conducted to calculate treatment chemical embodied energy values. Statistical methods including Pearson's correlation, linear regression, and relative importance were used to determine the influence of water quality on treatment plant operation and subsequently, embodied energy. Results showed that influent water quality was responsible for about 14.5% of the total operational embodied energy, mainly due to changes in treatment chemical dosages. The method used in this study can be applied to other urban drinking water contexts to determine if drinking water source quality control or modification of treatment processes will significantly minimize drinking water treatment embodied energy.

Optimum vibration control of flexible beams by piezo-electric actuators

NASA Technical Reports Server (NTRS)

Baz, A.; Poh, S.; Studer, P.

1988-01-01

The utilization of piezoelectric actuators in controlling the structural vibrations of flexible beams is examined. A Modified Independent Modal Space Control (MIMSC) method is devised to enable the selection of the optimal location, control gains and excitation voltage of the piezoelectric actuators in a way that would minimize the amplitudes of vibrations of beams to which these actuators are bonded, as well as the input control energy necessary to suppress these vibrations. The developed method accounts for the effects that the piezoelectric actuators have on changing the elastic and inertial properties of the flexible beams. Numerical examples are presented to illustrate the application of the developed MIMSC method in minimizing the structural vibrations of beams of different materials when subjected to different loading and end conditions using ceramic or polymeric piezoelectric actuators. The obtained results emphasize the importance of the devised method in designing more realistic active control systems for flexible beams, in particular, and large flexible structures in general.

Optimum vibration control of flexible beams by piezo-electric actuators

NASA Technical Reports Server (NTRS)

Baz, A.; Poh, S.

1987-01-01

The utilization of piezoelectric actuators in controlling the structural vibrations of flexible beams is examined. A Modified Independent Modal Space Control (MIMSC) method is devised to enable the selection of the optimal location, control gains and excitation voltage of the piezoelectric actuators in a way that would minimize the amplitudes of vibrations of beams to which these actuators are bonded, as well as the input control energy necessary to suppress these vibrations. The developed method accounts for the effects that the piezoelectric actuators have on changing the elastic and inertial properties of the flexible beams. Numerical examples are presented to illustrate the application of the developed MIMSC method in minimizing the structural vibrations of beams of different materials when subjected to different loading and end conditions using ceramic or polymeric piezoelectric actuators. The obtained results emphasize the importance of the devised method in designing more realistic active control systems for flexible beams, in particular, and large flexible structures in general.

Video Extrapolation Method Based on Time-Varying Energy Optimization and CIP.

PubMed

Sakaino, Hidetomo

2016-09-01

Video extrapolation/prediction methods are often used to synthesize new videos from images. For fluid-like images and dynamic textures as well as moving rigid objects, most state-of-the-art video extrapolation methods use non-physics-based models that learn orthogonal bases from a number of images but at high computation cost. Unfortunately, data truncation can cause image degradation, i.e., blur, artifact, and insufficient motion changes. To extrapolate videos that more strictly follow physical rules, this paper proposes a physics-based method that needs only a few images and is truncation-free. We utilize physics-based equations with image intensity and velocity: optical flow, Navier-Stokes, continuity, and advection equations. These allow us to use partial difference equations to deal with the local image feature changes. Image degradation during extrapolation is minimized by updating model parameters, where a novel time-varying energy balancer model that uses energy based image features, i.e., texture, velocity, and edge. Moreover, the advection equation is discretized by high-order constrained interpolation profile for lower quantization error than can be achieved by the previous finite difference method in long-term videos. Experiments show that the proposed energy based video extrapolation method outperforms the state-of-the-art video extrapolation methods in terms of image quality and computation cost.

Energy stability of droplets and dry spots in a thin film model of hanging drops

NASA Astrophysics Data System (ADS)

Cheung, Ka-Luen; Chou, Kai-Seng

2017-10-01

The 2-D thin film equation describing the evolution of hang drops is studied. All radially symmetric steady states are classified, and their energy stability is determined. It is shown that the droplet with zero contact angle is the only global energy minimizer and the dry spot with zero contact angle is a strict local energy minimizer.

Estimation of the effective heating systems radius as a method of the reliability improving and energy efficiency

NASA Astrophysics Data System (ADS)

Akhmetova, I. G.; Chichirova, N. D.

2017-11-01

When conducting an energy survey of heat supply enterprise operating several boilers located not far from each other, it is advisable to assess the degree of heat supply efficiency from individual boiler, the possibility of energy consumption reducing in the whole enterprise by switching consumers to a more efficient source, to close in effective boilers. It is necessary to consider the temporal dynamics of perspective load connection, conditions in the market changes. To solve this problem the radius calculation of the effective heat supply from the thermal energy source can be used. The disadvantage of existing methods is the high complexity, the need to collect large amounts of source data and conduct a significant amount of computational efforts. When conducting an energy survey of heat supply enterprise operating a large number of thermal energy sources, rapid assessment of the magnitude of the effective heating radius requires. Taking into account the specifics of conduct and objectives of the energy survey method of calculation of effective heating systems radius, to use while conducting the energy audit should be based on data available heat supply organization in open access, minimize efforts, but the result should be to match the results obtained by other methods. To determine the efficiency radius of Kazan heat supply system were determined share of cost for generation and transmission of thermal energy, capital investment to connect new consumers. The result were compared with the values obtained with the previously known methods. The suggested Express-method allows to determine the effective radius of the centralized heat supply from heat sources, in conducting energy audits with the effort minimum and the required accuracy.

Manufacturing of mushroom-shaped structures and its hydrophobic robustness analysis based on energy minimization approach

NASA Astrophysics Data System (ADS)

Wang, Li; Yang, Xiaonan; Wang, Quandai; Yang, Zhiqiang; Duan, Hui; Lu, Bingheng

2017-07-01

The construction of stable hydrophobic surfaces has increasingly gained attention owing to its wide range of potential applications. However, these surfaces may become wet and lose their slip effect owing to insufficient hydrophobic stability. Pillars with a mushroom-shaped tip are believed to enhance hydrophobicity stability. This work presents a facile method of manufacturing mushroom-shaped structures, where, compared with the previously used method, the modulation of the cap thickness, cap diameter, and stem height of the structures is more convenient. The effects of the development time on the cap diameter and overhanging angle are investigated and well-defined mushroom-shaped structures are demonstrated. The effect of the microstructure geometry on the contact state of a droplet is predicted by taking an energy minimization approach and is experimentally validated with nonvolatile ultraviolet-curable polymer with a low surface tension by inspecting the profiles of liquid-vapor interface deformation and tracking the trace of the receding contact line after exposure to ultraviolet light. Theoretical and experimental results show that, compared with regular pillar arrays having a vertical sidewall, the mushroom-like structures can effectively enhance hydrophobic stability. The proposed manufacturing method will be useful for fabricating robust hydrophobic surfaces in a cost-effective and convenient manner.

Primal-dual methods of shape sensitivity analysis for curvilinear cracks with nonpenetration

NASA Astrophysics Data System (ADS)

Kovtunenko, V. A.

2006-10-01

Based on a level-set description of a crack moving with a given velocity, the problem of shape perturb-ation of the crack is considered. Nonpenetration conditions are imposed between opposite crack surfaces which result in a constrained minimization problem describing equilibrium of a solid with the crack. We suggest a minimax formulation of the state problem thus allowing curvilinear (nonplanar) cracks for the consideration. Utilizing primal-dual methods of shape sensitivity analysis we obtain the general formula for a shape derivative of the potential energy, which describes an energy-release rate for the curvilinear cracks. The conditions sufficient to rewrite it in the form of a path-independent integral (J-integral) are derived.

Structure and thermodynamics of asymmetric molecules: Application to linear triatomic dipolar molecules

NASA Astrophysics Data System (ADS)

Nichols, Albert L., III; Calef, Daniel F.

A new method to solve the reference HNC equations is developed to treat systems with both asymmetric short-range and long-range interactions. This method is motivated by the work of Patey and co-workers and uses Lado's free-energy minimizing optimization criteria for the reference HNC approximation. The properties of several fluids composed of linear triatomic molecules with various dipole moments or hard-sphere molecules with different-length dipoles are investigated.

Minimum energy information fusion in sensor networks

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

Chapline, G

1999-05-11

In this paper we consider how to organize the sharing of information in a distributed network of sensors and data processors so as to provide explanations for sensor readings with minimal expenditure of energy. We point out that the Minimum Description Length principle provides an approach to information fusion that is more naturally suited to energy minimization than traditional Bayesian approaches. In addition we show that for networks consisting of a large number of identical sensors Kohonen self-organization provides an exact solution to the problem of combing the sensor outputs into minimal description length explanations.

Simplified DFT methods for consistent structures and energies of large systems

NASA Astrophysics Data System (ADS)

Caldeweyher, Eike; Gerit Brandenburg, Jan

2018-05-01

Kohn–Sham density functional theory (DFT) is routinely used for the fast electronic structure computation of large systems and will most likely continue to be the method of choice for the generation of reliable geometries in the foreseeable future. Here, we present a hierarchy of simplified DFT methods designed for consistent structures and non-covalent interactions of large systems with particular focus on molecular crystals. The covered methods are a minimal basis set Hartree–Fock (HF-3c), a small basis set screened exchange hybrid functional (HSE-3c), and a generalized gradient approximated functional evaluated in a medium-sized basis set (B97-3c), all augmented with semi-classical correction potentials. We give an overview on the methods design, a comprehensive evaluation on established benchmark sets for geometries and lattice energies of molecular crystals, and highlight some realistic applications on large organic crystals with several hundreds of atoms in the primitive unit cell.

Casimir effect in presence of spontaneous Lorentz symmetry breaking

NASA Astrophysics Data System (ADS)

Escobar, C. A.

2018-01-01

The Casimir effect is one of the most remarkable consequences of the nonzero vacuum energy predicted by quantum field theory. In this contribution we study the Lorentz-violation effects of the minimal standard-model extension on the Casimir force between two parallel conducting plates in the vacuum. Using a perturbative method, we compute the relevant Green’s function which satisfies given boundary conditions. The standard point-splitting technique allow us to express the vacuum expectation value of the stress-energy tensor in terms of this Green’s function. Finally, we study the Casimir energy and the Casimir force paying particular attention to the quantum effects as approaching the plates.

Optimal apodization design for medical ultrasound using constrained least squares part I: theory.

PubMed

Guenther, Drake A; Walker, William F

2007-02-01

Aperture weighting functions are critical design parameters in the development of ultrasound systems because beam characteristics affect the contrast and point resolution of the final output image. In previous work by our group, we developed a metric that quantifies a broadband imaging system's contrast resolution performance. We now use this metric to formulate a novel general ultrasound beamformer design method. In our algorithm, we use constrained least squares (CLS) techniques and a linear algebra formulation to describe the system point spread function (PSF) as a function of the aperture weightings. In one approach, we minimize the energy of the PSF outside a certain boundary and impose a linear constraint on the aperture weights. In a second approach, we minimize the energy of the PSF outside a certain boundary while imposing a quadratic constraint on the energy of the PSF inside the boundary. We present detailed analysis for an arbitrary ultrasound imaging system and discuss several possible applications of the CLS techniques, such as designing aperture weightings to maximize contrast resolution and improve the system depth of field.

A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energies.

PubMed

Li, Hong Zhi; Hu, Li Hong; Tao, Wei; Gao, Ting; Li, Hui; Lu, Ying Hua; Su, Zhong Min

2012-01-01

A DFT-SOFM-RBFNN method is proposed to improve the accuracy of DFT calculations on Y-NO (Y = C, N, O, S) homolysis bond dissociation energies (BDE) by combining density functional theory (DFT) and artificial intelligence/machine learning methods, which consist of self-organizing feature mapping neural networks (SOFMNN) and radial basis function neural networks (RBFNN). A descriptor refinement step including SOFMNN clustering analysis and correlation analysis is implemented. The SOFMNN clustering analysis is applied to classify descriptors, and the representative descriptors in the groups are selected as neural network inputs according to their closeness to the experimental values through correlation analysis. Redundant descriptors and intuitively biased choices of descriptors can be avoided by this newly introduced step. Using RBFNN calculation with the selected descriptors, chemical accuracy (≤1 kcal·mol(-1)) is achieved for all 92 calculated organic Y-NO homolysis BDE calculated by DFT-B3LYP, and the mean absolute deviations (MADs) of the B3LYP/6-31G(d) and B3LYP/STO-3G methods are reduced from 4.45 and 10.53 kcal·mol(-1) to 0.15 and 0.18 kcal·mol(-1), respectively. The improved results for the minimal basis set STO-3G reach the same accuracy as those of 6-31G(d), and thus B3LYP calculation with the minimal basis set is recommended to be used for minimizing the computational cost and to expand the applications to large molecular systems. Further extrapolation tests are performed with six molecules (two containing Si-NO bonds and two containing fluorine), and the accuracy of the tests was within 1 kcal·mol(-1). This study shows that DFT-SOFM-RBFNN is an efficient and highly accurate method for Y-NO homolysis BDE. The method may be used as a tool to design new NO carrier molecules.

A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies

PubMed Central

Li, Hong Zhi; Hu, Li Hong; Tao, Wei; Gao, Ting; Li, Hui; Lu, Ying Hua; Su, Zhong Min

2012-01-01

A DFT-SOFM-RBFNN method is proposed to improve the accuracy of DFT calculations on Y-NO (Y = C, N, O, S) homolysis bond dissociation energies (BDE) by combining density functional theory (DFT) and artificial intelligence/machine learning methods, which consist of self-organizing feature mapping neural networks (SOFMNN) and radial basis function neural networks (RBFNN). A descriptor refinement step including SOFMNN clustering analysis and correlation analysis is implemented. The SOFMNN clustering analysis is applied to classify descriptors, and the representative descriptors in the groups are selected as neural network inputs according to their closeness to the experimental values through correlation analysis. Redundant descriptors and intuitively biased choices of descriptors can be avoided by this newly introduced step. Using RBFNN calculation with the selected descriptors, chemical accuracy (≤1 kcal·mol−1) is achieved for all 92 calculated organic Y-NO homolysis BDE calculated by DFT-B3LYP, and the mean absolute deviations (MADs) of the B3LYP/6-31G(d) and B3LYP/STO-3G methods are reduced from 4.45 and 10.53 kcal·mol−1 to 0.15 and 0.18 kcal·mol−1, respectively. The improved results for the minimal basis set STO-3G reach the same accuracy as those of 6-31G(d), and thus B3LYP calculation with the minimal basis set is recommended to be used for minimizing the computational cost and to expand the applications to large molecular systems. Further extrapolation tests are performed with six molecules (two containing Si-NO bonds and two containing fluorine), and the accuracy of the tests was within 1 kcal·mol−1. This study shows that DFT-SOFM-RBFNN is an efficient and highly accurate method for Y-NO homolysis BDE. The method may be used as a tool to design new NO carrier molecules. PMID:22942689

Estimation of evaporation from open water - A review of selected studies, summary of U.S. Army Corps of Engineers data collection and methods, and evaluation of two methods for estimation of evaporation from five reservoirs in Texas

USGS Publications Warehouse

Harwell, Glenn R.

2012-01-01

Organizations responsible for the management of water resources, such as the U.S. Army Corps of Engineers (USACE), are tasked with estimation of evaporation for water-budgeting and planning purposes. The USACE has historically used Class A pan evaporation data (pan data) to estimate evaporation from reservoirs but many USACE Districts have been experimenting with other techniques for an alternative to collecting pan data. The energy-budget method generally is considered the preferred method for accurate estimation of open-water evaporation from lakes and reservoirs. Complex equations to estimate evaporation, such as the Penman, DeBruin-Keijman, and Priestley-Taylor, perform well when compared with energy-budget method estimates when all of the important energy terms are included in the equations and ideal data are collected. However, sometimes nonideal data are collected and energy terms, such as the change in the amount of stored energy and advected energy, are not included in the equations. When this is done, the corresponding errors in evaporation estimates are not quantifiable. Much simpler methods, such as the Hamon method and a method developed by the U.S. Weather Bureau (USWB) (renamed the National Weather Service in 1970), have been shown to provide reasonable estimates of evaporation when compared to energy-budget method estimates. Data requirements for the Hamon and USWB methods are minimal and sometimes perform well with remotely collected data. The Hamon method requires average daily air temperature, and the USWB method requires daily averages of air temperature, relative humidity, wind speed, and solar radiation. Estimates of annual lake evaporation from pan data are frequently within 20 percent of energy-budget method estimates. Results of evaporation estimates from the Hamon method and the USWB method were compared against historical pan data at five selected reservoirs in Texas (Benbrook Lake, Canyon Lake, Granger Lake, Hords Creek Lake, and Sam Rayburn Lake) to evaluate their performance and to develop coefficients to minimize bias for the purpose of estimating reservoir evaporation with accuracies similar to estimates of evaporation obtained from pan data. The modified Hamon method estimates of reservoir evaporation were similar to estimates of reservoir evaporation from pan data for daily, monthly, and annual time periods. The modified Hamon method estimates of annual reservoir evaporation were always within 20 percent of annual reservoir evaporation from pan data. Unmodified and modified USWB method estimates of annual reservoir evaporation were within 20 percent of annual reservoir evaporation from pan data for about 91 percent of the years compared. Average daily differences between modified USWB method estimates and estimates from pan data as a percentage of the average amount of daily evaporation from pan data were within 20 percent for 98 percent of the months. Without any modification to the USWB method, average daily differences as a percentage of the average amount of daily evaporation from pan data were within 20 percent for 73 percent of the months. Use of the unmodified USWB method is appealing because it means estimates of average daily reservoir evaporation can be made from air temperature, relative humidity, wind speed, and solar radiation data collected from remote weather stations without the need to develop site-specific coefficients from historical pan data. Site-specific coefficients would need to be developed for the modified version of the Hamon method.

COMPARISONS OF THE FINITE-ELEMENT-WITH-DISCONTIGUOUS-SUPPORT METHOD TO CONTINUOUS-ENERGY MONTE CARLO FOR PIN-CELL PROBLEMS

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

A. T. Till; M. Hanuš; J. Lou

The standard multigroup (MG) method for energy discretization of the transport equation can be sensitive to approximations in the weighting spectrum chosen for cross-section averaging. As a result, MG often inaccurately treats important phenomena such as self-shielding variations across a material. From a finite-element viewpoint, MG uses a single fixed basis function (the pre-selected spectrum) within each group, with no mechanism to adapt to local solution behavior. In this work, we introduce the Finite-Element-with-Discontiguous-Support (FEDS) method, whose only approximation with respect to energy is that the angular flux is a linear combination of unknowns multiplied by basis functions. A basismore » function is non-zero only in the discontiguous set of energy intervals associated with its energy element. Discontiguous energy elements are generalizations of bands and are determined by minimizing a norm of the difference between snapshot spectra and their averages over the energy elements. We begin by presenting the theory of the FEDS method. We then compare to continuous-energy Monte Carlo for one-dimensional slab and two-dimensional pin-cell problem. We find FEDS to be accurate and efficient at producing quantities of interest such as reaction rates and eigenvalues. Results show that FEDS converges at a rate that is approximately first-order in the number of energy elements and that FEDS is less sensitive to weighting spectrum than standard MG.« less

Ideas That Work! The Midnight Audit

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

Parker, Steven A.

The midnight audit provides valuable insight toward identifying opportunities to reduce energy consumption—insight that can be easily overlooked during the normal (daytime) energy auditing process. The purpose of the midnight audit is to observe after-hour operation with the mindset of seeking ways to further minimize energy consumption during the unoccupied mode and minimize energy waste by reducing unnecessary operation. The midnight audit should be used to verify that equipment is off when it is supposed to be, or operating in set-back mode when applicable. Even a facility that operates 2 shifts per day, 5 days per week experiences fewer annualmore » hours in occupied mode than it does during unoccupied mode. Minimizing energy loads during unoccupied hours can save significant energy, which is why the midnight audit is an Idea That Works.« less

Thermometry and thermal management of carbon nanotube circuits

NASA Astrophysics Data System (ADS)

Mayle, Scott; Gupta, Tanuj; Davis, Sam; Chandrasekhar, Venkat; Shafraniuk, Serhii

2015-05-01

Monitoring of the intrinsic temperature and the thermal management is discussed for the carbon nanotube nano-circuits. The experimental results concerning fabricating and testing of a thermometer able to monitor the intrinsic temperature on nanoscale are reported. We also suggest a model which describes a bi-metal multilayer system able to filter the heat flow, based on separating the electron and phonon components one from another. The bi-metal multilayer structure minimizes the phonon component of the heat flow, while retaining the electronic part. The method allows one to improve the overall performance of the electronic nano-circuits due to minimizing the energy dissipation.

Methods for finding transition states on reduced potential energy surfaces

NASA Astrophysics Data System (ADS)

Burger, Steven K.; Ayers, Paul W.

2010-06-01

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Methods for finding transition states on reduced potential energy surfaces.

PubMed

Burger, Steven K; Ayers, Paul W

2010-06-21

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Tensor-based Dictionary Learning for Spectral CT Reconstruction

PubMed Central

Zhang, Yanbo; Wang, Ge

2016-01-01

Spectral computed tomography (CT) produces an energy-discriminative attenuation map of an object, extending a conventional image volume with a spectral dimension. In spectral CT, an image can be sparsely represented in each of multiple energy channels, and are highly correlated among energy channels. According to this characteristics, we propose a tensor-based dictionary learning method for spectral CT reconstruction. In our method, tensor patches are extracted from an image tensor, which is reconstructed using the filtered backprojection (FBP), to form a training dataset. With the Candecomp/Parafac decomposition, a tensor-based dictionary is trained, in which each atom is a rank-one tensor. Then, the trained dictionary is used to sparsely represent image tensor patches during an iterative reconstruction process, and the alternating minimization scheme is adapted for optimization. The effectiveness of our proposed method is validated with both numerically simulated and real preclinical mouse datasets. The results demonstrate that the proposed tensor-based method generally produces superior image quality, and leads to more accurate material decomposition than the currently popular popular methods. PMID:27541628

Design and modeling of sustainable bioethanol supply chain by minimizing the total ecological footprint in life cycle perspective.

PubMed

Ren, Jingzheng; Manzardo, Alessandro; Toniolo, Sara; Scipioni, Antonio; Tan, Shiyu; Dong, Lichun; Gao, Suzhao

2013-10-01

The purpose of this paper is to develop a model for designing the most sustainable bioethanol supply chain. Taking into consideration of the possibility of multiple-feedstock, multiple transportation modes, multiple alternative technologies, multiple transport patterns and multiple waste disposal manners in bioethanol systems, this study developed a model for designing the most sustainable bioethanol supply chain by minimizing the total ecological footprint under some prerequisite constraints including satisfying the goal of the stakeholders', the limitation of resources and energy, the capacity of warehouses, the market demand and some technological constraints. And an illustrative case of multiple-feedstock bioethanol system has been studied by the proposed method, and a global best solution by which the total ecological footprint is the minimal has been obtained. Copyright © 2013 Elsevier Ltd. All rights reserved.

Influence of boundary conditions on the existence and stability of minimal surfaces of revolution made of soap films

NASA Astrophysics Data System (ADS)

Salkin, Louis; Schmit, Alexandre; Panizza, Pascal; Courbin, Laurent

2014-09-01

Because of surface tension, soap films seek the shape that minimizes their surface energy and thus their surface area. This mathematical postulate allows one to predict the existence and stability of simple minimal surfaces. After briefly recalling classical results obtained in the case of symmetric catenoids that span two circular rings with the same radius, we discuss the role of boundary conditions on such shapes, working with two rings having different radii. We then investigate the conditions of existence and stability of other shapes that include two portions of catenoids connected by a planar soap film and half-symmetric catenoids for which we introduce a method of observation. We report a variety of experimental results including metastability—an hysteretic evolution of the shape taken by a soap film—explained using simple physical arguments. Working by analogy with the theory of phase transitions, we conclude by discussing universal behaviors of the studied minimal surfaces in the vicinity of their existence thresholds.

Assessment of fat and lean mass by quantitative magnetic resonance: a future technology of body composition research?

PubMed

Bosy-Westphal, Anja; Müller, Manfred J

2015-09-01

For the assessment of energy balance or monitoring of therapeutic interventions, there is a need for noninvasive and highly precise methods of body composition analysis that are able to accurately measure small changes in fat and fat-free mass (FFM). The use of quantitative magnetic resonance (QMR) for measurement of body composition has long been established in animal studies. There are, however, only a few human studies that examine the validity of this method. These studies have consistently shown a high precision of QMR and only a small underestimation of fat mass by QMR when compared with a 4-compartment model as a reference. An underestimation of fat mass by QMR is also supported by the comparison between measured energy balance (as a difference between energy intake and energy expenditure) and energy balance predicted from changes in fat mass and FFM. Fewer calories were lost and gained as fat mass compared with the value expected from measured energy balance. Current evidence in healthy humans has shown that QMR is a valid and precise method for noninvasive measurement of body composition. Contrary to standard reference methods, such as densitometry and dual X-ray absorptiometry, QMR results are independent of FFM hydration. However, despite a high accuracy and a low minimal detectable change, underestimation of fat mass by QMR is possible and limits the use of this method for quantification of energy balance.

Minimizing center of mass vertical movement increases metabolic cost in walking.

PubMed

Ortega, Justus D; Farley, Claire T

2005-12-01

A human walker vaults up and over each stance limb like an inverted pendulum. This similarity suggests that the vertical motion of a walker's center of mass reduces metabolic cost by providing a mechanism for pendulum-like mechanical energy exchange. Alternatively, some researchers have hypothesized that minimizing vertical movements of the center of mass during walking minimizes the metabolic cost, and this view remains prevalent in clinical gait analysis. We examined the relationship between vertical movement and metabolic cost by having human subjects walk normally and with minimal center of mass vertical movement ("flat-trajectory walking"). In flat-trajectory walking, subjects reduced center of mass vertical displacement by an average of 69% (P = 0.0001) but consumed approximately twice as much metabolic energy over a range of speeds (0.7-1.8 m/s) (P = 0.0001). In flat-trajectory walking, passive pendulum-like mechanical energy exchange provided only a small portion of the energy required to accelerate the center of mass because gravitational potential energy fluctuated minimally. Thus, despite the smaller vertical movements in flat-trajectory walking, the net external mechanical work needed to move the center of mass was similar in both types of walking (P = 0.73). Subjects walked with more flexed stance limbs in flat-trajectory walking (P < 0.001), and the resultant increase in stance limb force generation likely helped cause the doubling in metabolic cost compared with normal walking. Regardless of the cause, these findings clearly demonstrate that human walkers consume substantially more metabolic energy when they minimize vertical motion.

Energy minimization strategies and renewable energy utilization for desalination: a review.

PubMed

Subramani, Arun; Badruzzaman, Mohammad; Oppenheimer, Joan; Jacangelo, Joseph G

2011-02-01

Energy is a significant cost in the economics of desalinating waters, but water scarcity is driving the rapid expansion in global installed capacity of desalination facilities. Conventional fossil fuels have been utilized as their main energy source, but recent concerns over greenhouse gas (GHG) emissions have promoted global development and implementation of energy minimization strategies and cleaner energy supplies. In this paper, a comprehensive review of energy minimization strategies for membrane-based desalination processes and utilization of lower GHG emission renewable energy resources is presented. The review covers the utilization of energy efficient design, high efficiency pumping, energy recovery devices, advanced membrane materials (nanocomposite, nanotube, and biomimetic), innovative technologies (forward osmosis, ion concentration polarization, and capacitive deionization), and renewable energy resources (solar, wind, and geothermal). Utilization of energy efficient design combined with high efficiency pumping and energy recovery devices have proven effective in full-scale applications. Integration of advanced membrane materials and innovative technologies for desalination show promise but lack long-term operational data. Implementation of renewable energy resources depends upon geography-specific abundance, a feasible means of handling renewable energy power intermittency, and solving technological and economic scale-up and permitting issues. Copyright © 2011 Elsevier Ltd. All rights reserved.

Topology-guided deformable registration with local importance preservation for biomedical images

NASA Astrophysics Data System (ADS)

Zheng, Chaojie; Wang, Xiuying; Zeng, Shan; Zhou, Jianlong; Yin, Yong; Feng, Dagan; Fulham, Michael

2018-01-01

The demons registration (DR) model is well recognized for its deformation capability. However, it might lead to misregistration due to erroneous diffusion direction when there are no overlaps between corresponding regions. We propose a novel registration energy function, introducing topology energy, and incorporating a local energy function into the DR in a progressive registration scheme, to address these shortcomings. The topology energy that is derived from the topological information of the images serves as a direction inference to guide diffusion transformation to retain the merits of DR. The local energy constrains the deformation disparity of neighbouring pixels to maintain important local texture and density features. The energy function is minimized in a progressive scheme steered by a topology tree graph and we refer to it as topology-guided deformable registration (TDR). We validated our TDR on 20 pairs of synthetic images with Gaussian noise, 20 phantom PET images with artificial deformations and 12 pairs of clinical PET-CT studies. We compared it to three methods: (1) free-form deformation registration method, (2) energy-based DR and (3) multi-resolution DR. The experimental results show that our TDR outperformed the other three methods in regard to structural correspondence and preservation of the local important information including texture and density, while retaining global correspondence.

Template-Based 3D Reconstruction of Non-rigid Deformable Object from Monocular Video

NASA Astrophysics Data System (ADS)

Liu, Yang; Peng, Xiaodong; Zhou, Wugen; Liu, Bo; Gerndt, Andreas

2018-06-01

In this paper, we propose a template-based 3D surface reconstruction system of non-rigid deformable objects from monocular video sequence. Firstly, we generate a semi-dense template of the target object with structure from motion method using a subsequence video. This video can be captured by rigid moving camera orienting the static target object or by a static camera observing the rigid moving target object. Then, with the reference template mesh as input and based on the framework of classical template-based methods, we solve an energy minimization problem to get the correspondence between the template and every frame to get the time-varying mesh to present the deformation of objects. The energy terms combine photometric cost, temporal and spatial smoothness cost as well as as-rigid-as-possible cost which can enable elastic deformation. In this paper, an easy and controllable solution to generate the semi-dense template for complex objects is presented. Besides, we use an effective iterative Schur based linear solver for the energy minimization problem. The experimental evaluation presents qualitative deformation objects reconstruction results with real sequences. Compare against the results with other templates as input, the reconstructions based on our template have more accurate and detailed results for certain regions. The experimental results show that the linear solver we used performs better efficiency compared to traditional conjugate gradient based solver.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

PubMed Central

Christensen, Anders S.; Elstner, Marcus; Cui, Qiang

2015-01-01

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. PMID:26328834

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Elstner, Marcus

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculatedmore » at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.« less

Forecasting and evaluating patterns of energy development in southwestern Wyoming

USGS Publications Warehouse

Garman, Steven L.

2015-01-01

The effects of future oil and natural gas development in southwestern Wyoming on wildlife populations are topical to conservation of the sagebrush steppe ecosystem. To aid in understanding these potential effects, the U.S. Geological Survey developed an Energy Footprint simulation model that forecasts the amount and pattern of energy development under different assumptions of development rates and well-drilling methods. The simulated disturbance patterns produced by the footprint model are used to assess the potential effects on wildlife habitat and populations. A goal of this modeling effort is to use measures of energy production (number of simulated wells), well-pad and road-surface disturbance, and potential effects on wildlife to identify build-out designs that minimize the physical and ecological footprint of energy development for different levels of energy production and development costs.

Energy and operation management of a microgrid using particle swarm optimization

NASA Astrophysics Data System (ADS)

Radosavljević, Jordan; Jevtić, Miroljub; Klimenta, Dardan

2016-05-01

This article presents an efficient algorithm based on particle swarm optimization (PSO) for energy and operation management (EOM) of a microgrid including different distributed generation units and energy storage devices. The proposed approach employs PSO to minimize the total energy and operating cost of the microgrid via optimal adjustment of the control variables of the EOM, while satisfying various operating constraints. Owing to the stochastic nature of energy produced from renewable sources, i.e. wind turbines and photovoltaic systems, as well as load uncertainties and market prices, a probabilistic approach in the EOM is introduced. The proposed method is examined and tested on a typical grid-connected microgrid including fuel cell, gas-fired microturbine, wind turbine, photovoltaic and energy storage devices. The obtained results prove the efficiency of the proposed approach to solve the EOM of the microgrids.

Dirac δ -function potential in quasiposition representation of a minimal-length scenario

NASA Astrophysics Data System (ADS)

Gusson, M. F.; Gonçalves, A. Oakes O.; Francisco, R. O.; Furtado, R. G.; Fabris, J. C.; Nogueira, J. A.

2018-03-01

A minimal-length scenario can be considered as an effective description of quantum gravity effects. In quantum mechanics the introduction of a minimal length can be accomplished through a generalization of Heisenberg's uncertainty principle. In this scenario, state eigenvectors of the position operator are no longer physical states and the representation in momentum space or a representation in a quasiposition space must be used. In this work, we solve the Schroedinger equation with a Dirac δ -function potential in quasiposition space. We calculate the bound state energy and the coefficients of reflection and transmission for the scattering states. We show that leading corrections are of order of the minimal length ({ O}(√{β })) and the coefficients of reflection and transmission are no longer the same for the Dirac delta well and barrier as in ordinary quantum mechanics. Furthermore, assuming that the equivalence of the 1s state energy of the hydrogen atom and the bound state energy of the Dirac {{δ }}-function potential in the one-dimensional case is kept in a minimal-length scenario, we also find that the leading correction term for the ground state energy of the hydrogen atom is of the order of the minimal length and Δx_{\\min } ≤ 10^{-25} m.

Consolidation of hydrophobic transition criteria by using an approximate energy minimization approach.

PubMed

Patankar, Neelesh A

2010-06-01

Recent experimental work has successfully revealed pressure induced transition from Cassie to Wenzel state on rough hydrophobic substrates. Formulas, based on geometric considerations and imposed pressure, have been developed as transition criteria. In the past, transition has also been considered as a process of overcoming the energy barrier between the Cassie and Wenzel states. A unified understanding of the various considerations of transition has not been apparent. To address this issue, in this work, we consolidate the transition criteria with a homogenized energy minimization approach. This approach decouples the problem of minimizing the energy to wet the rough substrate, from the energy of the macroscopic drop. It is seen that the transition from Cassie to Wenzel state, due to depinning of the liquid-air interface, emerges from the approximate energy minimization approach if the pressure-volume energy associated with the impaled liquid in the roughness is included. This transition can be viewed as a process in which the work done by the pressure force is greater than the barrier due to the surface energy associated with wetting the roughness. It is argued that another transition mechanism, due to a sagging liquid-air interface that touches the bottom of the roughness grooves, is not typically relevant if the substrate roughness is designed such that the Cassie state is at lower energy compared to the Wenzel state.

Minimally invasive collection of adipose tissue facilitates the study of eco-physiology in small-bodied mammals

Treesearch

Jeff Clerc; Theodore J. Weller; Jeffrey B. Schineller; Joseph M. Szewczak; Diana Fisher

2016-01-01

Adipose tissue is the primary fuel storage for vertebrates and is an important component of energy budgets during periods of peak energetic demands. Investigating the composition of adipose tissue can provide information about energetics, migration, reproduction, and other life-history traits. Until now, most field methods for sampling the adipose tissue of...

An automated data collection system for a Charpy impact tester

NASA Technical Reports Server (NTRS)

Weigman, Bernard J.; Spiegel, F. Xavier

1993-01-01

A method for automated data collection has been developed for a Charpy impact tester. A potentiometer is connected to the pivot point of the hammer and measures the angular displacement of the hammer. This data is collected with a computer and, through appropriate software, accurately records the energy absorbed by the specimen. The device can be easily calibrated with minimal effort.

σ -SCF: A Direct Energy-targeting Method To Mean-field Excited States

NASA Astrophysics Data System (ADS)

Ye, Hongzhou; Welborn, Matthew; Ricke, Nathan; van Voorhis, Troy

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g. Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF, tend to fall into the lowest solution consistent with a given symmetry - a problem known as ``variational collapse''. In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states - ground or excited - are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). This work was funded by a Grant from NSF (CHE-1464804).

Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method.

PubMed

Kurashige, Yuki; Nakajima, Takahito; Sato, Takeshi; Hirao, Kimihiko

2010-06-28

We propose an efficient method for evaluating the Coulomb force in the Gaussian and finite-element Coulomb (GFC) method, which is a linear-scaling approach for evaluating the Coulomb matrix and energy in large molecular systems. The efficient evaluation of the analytical gradient in the GFC is not straightforward as well as the evaluation of the energy because the SCF procedure with the Coulomb matrix does not give a variational solution for the Coulomb energy. Thus, an efficient approximate method is alternatively proposed, in which the Coulomb potential is expanded in the Gaussian and finite-element auxiliary functions as done in the GFC. To minimize the error in the gradient not just in the energy, the derived functions of the original auxiliary functions of the GFC are used additionally for the evaluation of the Coulomb gradient. In fact, the use of the derived functions significantly improves the accuracy of this approach. Although these additional auxiliary functions enlarge the size of the discretized Poisson equation and thereby increase the computational cost, it maintains the near linear scaling as the GFC and does not affects the overall efficiency of the GFC approach.

CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei

2014-12-01

We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.

Analysis of the solar/wind resources in Southern Spain for optimal sizing of hybrid solar-wind power generation systems

NASA Astrophysics Data System (ADS)

Quesada-Ruiz, S.; Pozo-Vazquez, D.; Santos-Alamillos, F. J.; Lara-Fanego, V.; Ruiz-Arias, J. A.; Tovar-Pescador, J.

2010-09-01

A drawback common to the solar and wind energy systems is their unpredictable nature and dependence on weather and climate on a wide range of time scales. In addition, the variation of the energy output may not match with the time distribution of the load demand. This can partially be solved by the use of batteries for energy storage in stand-alone systems. The problem caused by the variable nature of the solar and wind resources can be partially overcome by the use of energy systems that uses both renewable resources in a combined manner, that is, hybrid wind-solar systems. Since both resources can show complementary characteristics in certain location, the independent use of solar or wind systems results in considerable over sizing of the batteries system compared to the use of hybrid solar-wind systems. Nevertheless, to the day, there is no single recognized method for properly sizing these hybrid wind-solar systems. In this work, we present a method for sizing wind-solar hybrid systems in southern Spain. The method is based on the analysis of the wind and solar resources on daily scale, particularly, its temporal complementary characteristics. The method aims to minimize the size of the energy storage systems, trying to provide the most reliable supply.

Energy-Based Metrics for Arthroscopic Skills Assessment.

PubMed

Poursartip, Behnaz; LeBel, Marie-Eve; McCracken, Laura C; Escoto, Abelardo; Patel, Rajni V; Naish, Michael D; Trejos, Ana Luisa

2017-08-05

Minimally invasive skills assessment methods are essential in developing efficient surgical simulators and implementing consistent skills evaluation. Although numerous methods have been investigated in the literature, there is still a need to further improve the accuracy of surgical skills assessment. Energy expenditure can be an indication of motor skills proficiency. The goals of this study are to develop objective metrics based on energy expenditure, normalize these metrics, and investigate classifying trainees using these metrics. To this end, different forms of energy consisting of mechanical energy and work were considered and their values were divided by the related value of an ideal performance to develop normalized metrics. These metrics were used as inputs for various machine learning algorithms including support vector machines (SVM) and neural networks (NNs) for classification. The accuracy of the combination of the normalized energy-based metrics with these classifiers was evaluated through a leave-one-subject-out cross-validation. The proposed method was validated using 26 subjects at two experience levels (novices and experts) in three arthroscopic tasks. The results showed that there are statistically significant differences between novices and experts for almost all of the normalized energy-based metrics. The accuracy of classification using SVM and NN methods was between 70% and 95% for the various tasks. The results show that the normalized energy-based metrics and their combination with SVM and NN classifiers are capable of providing accurate classification of trainees. The assessment method proposed in this study can enhance surgical training by providing appropriate feedback to trainees about their level of expertise and can be used in the evaluation of proficiency.

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 1 2013-01-01 2013-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for... subsurface, in accordance with the existing radiation protection requirements in subpart B and radiological...

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 1 2014-01-01 2014-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for... subsurface, in accordance with the existing radiation protection requirements in subpart B and radiological...

Advances in the RXTE Proportional Counter Array Calibration: Nearing the Statistical Limit

NASA Technical Reports Server (NTRS)

Shaposhnikov, Nikolai; Jahoda, Keith; Markwardt, Craig; Swank, Jean; Strohmayer, Tod

2012-01-01

During its 16 years of service Rossi X-ray Timing Explorer (RXTE) mission has provided an extensive archive of data, which will serve as a primary source of high cadence observation of variable X-ray sources for fast timing studies. It is, therefore, very important to have the most reliable calibration of RXTE instruments. The Proportional Counter Array (PCA) is the primary instrument on-board RXTE which provides data in 2-50 keY with higher than millisecond time resolution in up to 256 energy channels. In 2009 RXTE team revised the response residual minimization method used to derive the parameters of the PCA physical model. The procedure is now based on the residual minimization between the model spectrum for Crab nebula emission and a calibration data set consisting of a number of spectra from the Crab and the on-board Am241 calibration source, uniformly covering a whole RXTE span. The new method led to a much more effective model convergence and allowed for better understanding of the behavior of the PCA energy-to-channel relationship. It greatly improved the response matrix performance. We describe the new version of the RXTE/PCA response generator PCARMF vll.7 along with the corresponding energy-to-channel conversion table (version e05v04) and their difference from the previous releases of PCA calibration. The new PCA response adequately represents the spectrum of the calibration sources and successfully predicts the energy of the narrow iron emission line in Cas-A throughout the RXTE mission.

Minimizing energy dissipation of matrix multiplication kernel on Virtex-II

NASA Astrophysics Data System (ADS)

Choi, Seonil; Prasanna, Viktor K.; Jang, Ju-wook

2002-07-01

In this paper, we develop energy-efficient designs for matrix multiplication on FPGAs. To analyze the energy dissipation, we develop a high-level model using domain-specific modeling techniques. In this model, we identify architecture parameters that significantly affect the total energy (system-wide energy) dissipation. Then, we explore design trade-offs by varying these parameters to minimize the system-wide energy. For matrix multiplication, we consider a uniprocessor architecture and a linear array architecture to develop energy-efficient designs. For the uniprocessor architecture, the cache size is a parameter that affects the I/O complexity and the system-wide energy. For the linear array architecture, the amount of storage per processing element is a parameter affecting the system-wide energy. By using maximum amount of storage per processing element and minimum number of multipliers, we obtain a design that minimizes the system-wide energy. We develop several energy-efficient designs for matrix multiplication. For example, for 6×6 matrix multiplication, energy savings of upto 52% for the uniprocessor architecture and 36% for the linear arrary architecture is achieved over an optimized library for Virtex-II FPGA from Xilinx.

On the Minimal Length Uncertainty Relation and the Foundations of String Theory

DOE PAGES

Chang, Lay Nam; Lewis, Zachary; Minic, Djordje; ...

2011-01-01

We review our work on the minimal length uncertainty relation as suggested by perturbative string theory. We discuss simple phenomenological implications of the minimal length uncertainty relation and then argue that the combination of the principles of quantum theory and general relativity allow for a dynamical energy-momentum space. We discuss the implication of this for the problem of vacuum energy and the foundations of nonperturbative string theory.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

PubMed

van de Streek, Jacco; Neumann, Marcus A

2014-12-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

PubMed Central

van de Streek, Jacco; Neumann, Marcus A.

2014-01-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom. PMID:25449625

Performance characteristics of the EPR dosimetry system with table sugar in radiotherapy applications.

PubMed

Mikou, M; Ghosne, N; El Baydaoui, R; Zirari, Z; Kuntz, F

2015-05-01

Performance characteristics of the megavoltage photon dose measurements with EPR and table sugar were analyzed. An advantage of sugar as a dosimetric material is its tissue equivalency. The minimal detectable dose was found to be 1.5Gy for both the 6 and 18MV photons. The dose response curves are linear up to at least 20Gy. The energy dependence of the dose response in the megavoltage energy range is very weak and probably statistically insignificant. Reproducibility of measurements of various doses in this range performed with the peak-to-peak and double-integral methods is reported. The method can be used in real-time dosimetry in radiation therapy. Copyright © 2015 Elsevier Ltd. All rights reserved.

Spin formalism and applications to new physics searches

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

Haber, H.E.

1994-12-01

An introduction to spin techniques in particle physics is given. Among the topics covered are: helicity formalism and its applications to the decay and scattering of spin-1/2 and spin-1 particles, techniques for evaluating helicity amplitudes (including projection operator methods and the spinor helicity method), and density matrix techniques. The utility of polarization and spin correlations for untangling new physics beyond the Standard Model at future colliders such as the LHC and a high energy e{sup +}e{sup {minus}} linear collider is then considered. A number of detailed examples are explored including the search for low-energy supersymmetry, a non-minimal Higgs boson sector,more » and new gauge bosons beyond the W{sup {+-}} and Z.« less

Renormalized Stress-Energy Tensor of an Evaporating Spinning Black Hole.

PubMed

Levi, Adam; Eilon, Ehud; Ori, Amos; van de Meent, Maarten

2017-04-07

We provide the first calculation of the renormalized stress-energy tensor (RSET) of a quantum field in Kerr spacetime (describing a stationary spinning black hole). More specifically, we employ a recently developed mode-sum regularization method to compute the RSET of a minimally coupled massless scalar field in the Unruh vacuum state, the quantum state corresponding to an evaporating black hole. The computation is done here for the case a=0.7M, using two different variants of the method: t splitting and φ splitting, yielding good agreement between the two (in the domain where both are applicable). We briefly discuss possible implications of the results for computing semiclassical corrections to certain quantities, and also for simulating dynamical evaporation of a spinning black hole.

Application of multigrid methods to the solution of liquid crystal equations on a SIMD computer

NASA Technical Reports Server (NTRS)

Farrell, Paul A.; Ruttan, Arden; Zeller, Reinhardt R.

1993-01-01

We will describe a finite difference code for computing the equilibrium configurations of the order-parameter tensor field for nematic liquid crystals in rectangular regions by minimization of the Landau-de Gennes Free Energy functional. The implementation of the free energy functional described here includes magnetic fields, quadratic gradient terms, and scalar bulk terms through the fourth order. Boundary conditions include the effects of strong surface anchoring. The target architectures for our implementation are SIMD machines, with interconnection networks which can be configured as 2 or 3 dimensional grids, such as the Wavetracer DTC. We also discuss the relative efficiency of a number of iterative methods for the solution of the linear systems arising from this discretization on such architectures.

Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

DOE PAGES

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-01-09

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less

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

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

PubMed

Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

2013-02-28

The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

Seizure Control in a Computational Model Using a Reinforcement Learning Stimulation Paradigm.

PubMed

Nagaraj, Vivek; Lamperski, Andrew; Netoff, Theoden I

2017-11-01

Neuromodulation technologies such as vagus nerve stimulation and deep brain stimulation, have shown some efficacy in controlling seizures in medically intractable patients. However, inherent patient-to-patient variability of seizure disorders leads to a wide range of therapeutic efficacy. A patient specific approach to determining stimulation parameters may lead to increased therapeutic efficacy while minimizing stimulation energy and side effects. This paper presents a reinforcement learning algorithm that optimizes stimulation frequency for controlling seizures with minimum stimulation energy. We apply our method to a computational model called the epileptor. The epileptor model simulates inter-ictal and ictal local field potential data. In order to apply reinforcement learning to the Epileptor, we introduce a specialized reward function and state-space discretization. With the reward function and discretization fixed, we test the effectiveness of the temporal difference reinforcement learning algorithm (TD(0)). For periodic pulsatile stimulation, we derive a relation that describes, for any stimulation frequency, the minimal pulse amplitude required to suppress seizures. The TD(0) algorithm is able to identify parameters that control seizures quickly. Additionally, our results show that the TD(0) algorithm refines the stimulation frequency to minimize stimulation energy thereby converging to optimal parameters reliably. An advantage of the TD(0) algorithm is that it is adaptive so that the parameters necessary to control the seizures can change over time. We show that the algorithm can converge on the optimal solution in simulation with slow and fast inter-seizure intervals.

Photovoltaic design optimization for terrestrial applications

NASA Technical Reports Server (NTRS)

Ross, R. G., Jr.

1978-01-01

As part of the Jet Propulsion Laboratory's Low-Cost Solar Array Project, a comprehensive program of module cost-optimization has been carried out. The objective of these studies has been to define means of reducing the cost and improving the utility and reliability of photovoltaic modules for the broad spectrum of terrestrial applications. This paper describes one of the methods being used for module optimization, including the derivation of specific equations which allow the optimization of various module design features. The method is based on minimizing the life-cycle cost of energy for the complete system. Comparison of the life-cycle energy cost with the marginal cost of energy each year allows the logical plant lifetime to be determined. The equations derived allow the explicit inclusion of design parameters such as tracking, site variability, and module degradation with time. An example problem involving the selection of an optimum module glass substrate is presented.

Globally optimal superconducting magnets part II: symmetric MSE coil arrangement.

PubMed

Tieng, Quang M; Vegh, Viktor; Brereton, Ian M

2009-01-01

A globally optimal superconducting magnet coil design procedure based on the Minimum Stored Energy (MSE) current density map is outlined. The method has the ability to arrange coils in a manner that generates a strong and homogeneous axial magnetic field over a predefined region, and ensures the stray field external to the assembly and peak magnetic field at the wires are in acceptable ranges. The outlined strategy of allocating coils within a given domain suggests that coils should be placed around the perimeter of the domain with adjacent coils possessing alternating winding directions for optimum performance. The underlying current density maps from which the coils themselves are derived are unique, and optimized to possess minimal stored energy. Therefore, the method produces magnet designs with the lowest possible overall stored energy. Optimal coil layouts are provided for unshielded and shielded short bore symmetric superconducting magnets.

Segmentation and Tracking of Cytoskeletal Filaments Using Open Active Contours

PubMed Central

Smith, Matthew B.; Li, Hongsheng; Shen, Tian; Huang, Xiaolei; Yusuf, Eddy; Vavylonis, Dimitrios

2010-01-01

We use open active contours to quantify cytoskeletal structures imaged by fluorescence microscopy in two and three dimensions. We developed an interactive software tool for segmentation, tracking, and visualization of individual fibers. Open active contours are parametric curves that deform to minimize the sum of an external energy derived from the image and an internal bending and stretching energy. The external energy generates (i) forces that attract the contour toward the central bright line of a filament in the image, and (ii) forces that stretch the active contour toward the ends of bright ridges. Images of simulated semiflexible polymers with known bending and torsional rigidity are analyzed to validate the method. We apply our methods to quantify the conformations and dynamics of actin in two examples: actin filaments imaged by TIRF microscopy in vitro, and actin cables in fission yeast imaged by spinning disk confocal microscopy. PMID:20814909

Split Bregman's optimization method for image construction in compressive sensing

NASA Astrophysics Data System (ADS)

Skinner, D.; Foo, S.; Meyer-Bäse, A.

2014-05-01

The theory of compressive sampling (CS) was reintroduced by Candes, Romberg and Tao, and D. Donoho in 2006. Using a priori knowledge that a signal is sparse, it has been mathematically proven that CS can defY Nyquist sampling theorem. Theoretically, reconstruction of a CS image relies on the minimization and optimization techniques to solve this complex almost NP-complete problem. There are many paths to consider when compressing and reconstructing an image but these methods have remained untested and unclear on natural images, such as underwater sonar images. The goal of this research is to perfectly reconstruct the original sonar image from a sparse signal while maintaining pertinent information, such as mine-like object, in Side-scan sonar (SSS) images. Goldstein and Osher have shown how to use an iterative method to reconstruct the original image through a method called Split Bregman's iteration. This method "decouples" the energies using portions of the energy from both the !1 and !2 norm. Once the energies are split, Bregman iteration is used to solve the unconstrained optimization problem by recursively solving the problems simultaneously. The faster these two steps or energies can be solved then the faster the overall method becomes. While the majority of CS research is still focused on the medical field, this paper will demonstrate the effectiveness of the Split Bregman's methods on sonar images.

Energy aware path planning in complex four dimensional environments

NASA Astrophysics Data System (ADS)

Chakrabarty, Anjan

This dissertation addresses the problem of energy-aware path planning for small autonomous vehicles. While small autonomous vehicles can perform missions that are too risky (or infeasible) for larger vehicles, the missions are limited by the amount of energy that can be carried on board the vehicle. Path planning techniques that either minimize energy consumption or exploit energy available in the environment can thus increase range and endurance. Path planning is complicated by significant spatial (and potentially temporal) variations in the environment. While the main focus is on autonomous aircraft, this research also addresses autonomous ground vehicles. Range and endurance of small unmanned aerial vehicles (UAVs) can be greatly improved by utilizing energy from the atmosphere. Wind can be exploited to minimize energy consumption of a small UAV. But wind, like any other atmospheric component , is a space and time varying phenomenon. To effectively use wind for long range missions, both exploration and exploitation of wind is critical. This research presents a kinematics based tree algorithm which efficiently handles the four dimensional (three spatial and time) path planning problem. The Kinematic Tree algorithm provides a sequence of waypoints, airspeeds, heading and bank angle commands for each segment of the path. The planner is shown to be resolution complete and computationally efficient. Global optimality of the cost function cannot be claimed, as energy is gained from the atmosphere, making the cost function inadmissible. However the Kinematic Tree is shown to be optimal up to resolution if the cost function is admissible. Simulation results show the efficacy of this planning method for a glider in complex real wind data. Simulation results verify that the planner is able to extract energy from the atmosphere enabling long range missions. The Kinematic Tree planning framework, developed to minimize energy consumption of UAVs, is applied for path planning in ground robots. In traditional path planning problem the focus is on obstacle avoidance and navigation. The optimal Kinematic Tree algorithm named Kinematic Tree* is shown to find optimal paths to reach the destination while avoiding obstacles. A more challenging path planning scenario arises for planning in complex terrain. This research shows how the Kinematic Tree* algorithm can be extended to find minimum energy paths for a ground vehicle in difficult mountainous terrain.

10 CFR 20.1406 - Minimization of contamination.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 1 2012-01-01 2012-01-01 false Minimization of contamination. 20.1406 Section 20.1406 Energy NUCLEAR REGULATORY COMMISSION STANDARDS FOR PROTECTION AGAINST RADIATION Radiological Criteria for..., including the subsurface, in accordance with the existing radiation protection requirements in Subpart B and...

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

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

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

Scholbrock, Andrew; Fleming, Paul; Wright, Alan

2016-07-01

This paper will look at the development of lidar-enhanced controls and how they have been used for turbine load reduction 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 wakemore » impacts in a wind farm.« less

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

Scalar field dark energy with a minimal coupling in a spherically symmetric background

NASA Astrophysics Data System (ADS)

Matsumoto, Jiro

Dark energy models and modified gravity theories have been actively studied and the behaviors in the solar system have been also carefully investigated in a part of the models. However, the isotropic solutions of the field equations in the simple models of dark energy, e.g. quintessence model without matter coupling, have not been well investigated. One of the reason would be the nonlinearity of the field equations. In this paper, a method to evaluate the solution of the field equations is constructed, and it is shown that there is a model that can easily pass the solar system tests, whereas, there is also a model that is constrained from the solar system tests.

Visualization of Stereoselective Supramolecular Polymers by Chirality-Controlled Energy Transfer.

PubMed

Sarkar, Aritra; Dhiman, Shikha; Chalishazar, Aditya; George, Subi J

2017-10-23

Chirality-driven self-sorting is envisaged to efficiently control functional properties in supramolecular materials. However, the challenge arises because of a lack of analytical methods to directly monitor the enantioselectivity of the resulting supramolecular assemblies. Presented herein are two fluorescent core-substituted naphthalene-diimide-based donor and acceptor molecules with minimal structural mismatch and they comprise strong self-recognizing chiral motifs to determine the self-sorting process. As a consequence, stereoselective supramolecular polymerization with an unprecedented chirality control over energy transfer has been achieved. This chirality-controlled energy transfer has been further exploited as an efficient probe to visualize microscopically the chirality driven self-sorting. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Feasibility study of modeling liver thermal damage using minimally invasive optical method adequate for in situ measurement.

PubMed

Zhao, Jinzhe; Zhao, Qi; Jiang, Yingxu; Li, Weitao; Yang, Yamin; Qian, Zhiyu; Liu, Jia

2018-06-01

Liver thermal ablation techniques have been widely used for the treatment of liver cancer. Kinetic model of damage propagation play an important role for ablation prediction and real-time efficacy assessment. However, practical methods for modeling liver thermal damage are rare. A minimally invasive optical method especially adequate for in situ liver thermal damage modeling is introduced in this paper. Porcine liver tissue was heated by water bath under different temperatures. During thermal treatment, diffuse reflectance spectrum of liver was measured by optical fiber and used to deduce reduced scattering coefficient (μ ' s ). Arrhenius parameters were obtained through non-isothermal heating approach with damage marker of μ ' s . Activation energy (E a ) and frequency factor (A) was deduced from these experiments. A pair of averaged value is 1.200 × 10 5  J mol -1 and 4.016 × 10 17  s -1 . The results were verified for their reasonableness and practicality. Therefore, it is feasible to modeling liver thermal damage based on minimally invasive measurement of optical property and in situ kinetic analysis of damage progress with Arrhenius model. These parameters and this method are beneficial for preoperative planning and real-time efficacy assessment of liver ablation therapy. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Conjugated Polymers Via Direct Arylation Polymerization in Continuous Flow: Minimizing the Cost and Batch-to-Batch Variations for High-Throughput Energy Conversion.

PubMed

Gobalasingham, Nemal S; Carlé, Jon E; Krebs, Frederik C; Thompson, Barry C; Bundgaard, Eva; Helgesen, Martin

2017-11-01

Continuous flow methods are utilized in conjunction with direct arylation polymerization (DArP) for the scaled synthesis of the roll-to-roll compatible polymer, poly[(2,5-bis(2-hexyldecyloxy)phenylene)-alt-(4,7-di(thiophen-2-yl)-benzo[c][1,2,5]thiadiazole)] (PPDTBT). PPDTBT is based on simple, inexpensive, and scalable monomers using thienyl-flanked benzothiadiazole as the acceptor, which is the first β-unprotected substrate to be used in continuous flow via DArP, enabling critical evaluation of the suitability of this emerging synthetic method for minimizing defects and for the scaled synthesis of high-performance materials. To demonstrate the usefulness of the method, DArP-prepared PPDTBT via continuous flow synthesis is employed for the preparation of indium tin oxide (ITO)-free and flexible roll-coated solar cells to achieve a power conversion efficiency of 3.5% for 1 cm 2 devices, which is comparable to the performance of PPDTBT polymerized through Stille cross coupling. These efforts demonstrate the distinct advantages of the continuous flow protocol with DArP avoiding use of toxic tin chemicals, reducing the associated costs of polymer upscaling, and minimizing batch-to-batch variations for high-quality material. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Research on surface free energy of electrowetting liquid zoom lens

NASA Astrophysics Data System (ADS)

Zhao, Cunhua; Lu, Gaoqi; Wei, Daling; Hong, Xinhua; Cui, Dongqing; Gao, Changliu

2011-08-01

Zoom imaging systems have the tendencies of miniaturization or complication so the traditional glass / plastic lenses can't meet the needs. Therefore, a new method, liquid lens is put forward which realizes zoom by changing the shape of liquid surface. liquid zoom lenses have many merits such as smaller volume, lighter weight, controlled zoom, faster response, higher transmission, lower energy consumption and so on. Liquid zoom lenses have wide applications in mobile phones, digital cameras and other small imaging system. The electrowetting phenomenon was reviewed firstly and then the influence of the exerted voltage to the contact angle was analysed in electrowetting effect. At last, the surface free energy of cone-type double liquid zoom lens was researched via the energy minimization principle. The research of surface free energy offers important theoretic dependence for designing liquid zoom lens.

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

1991-01-01

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Liver vessels segmentation using a hybrid geometrical moments/graph cuts method

PubMed Central

Esneault, Simon; Lafon, Cyril; Dillenseger, Jean-Louis

2010-01-01

This paper describes a fast and fully-automatic method for liver vessel segmentation on CT scan pre-operative images. The basis of this method is the introduction of a 3-D geometrical moment-based detector of cylindrical shapes within the min-cut/max-flow energy minimization framework. This method represents an original way to introduce a data term as a constraint into the widely used Boykov’s graph cuts algorithm and hence, to automate the segmentation. The method is evaluated and compared with others on a synthetic dataset. Finally, the relevancy of our method regarding the planning of a -necessarily accurate- percutaneous high intensity focused ultrasound surgical operation is demonstrated with some examples. PMID:19783500

A two-tiered correlation of dark matter with missing transverse energy: reconstructing the lightest supersymmetric particle mass at the LHC

NASA Astrophysics Data System (ADS)

Li, Tianjun; Maxin, James A.; Nanopoulos, Dimitri V.; Walker, Joel W.

2012-02-01

We suggest that non-trivial correlations between the dark matter particle mass and collider based probes of missing transverse energy H_{text{T}}^{text{miss}} may facilitate a two tiered approach to the initial discovery of supersymmetry and the subsequent reconstruction of the lightest supersymmetric particle (LSP) mass at the LHC. These correlations are demonstrated via extensive Monte Carlo simulation of seventeen benchmark models, each sampled at five distinct LHC center-of-mass beam energies, spanning the parameter space of No-Scale mathcal{F} -SU(5). This construction is defined in turn by the union of the mathcal{F} -lipped SU(5) Grand Unified Theory, two pairs of hypothetical TeV scale vector-like supersymmetric multiplets with origins in mathcal{F} -theory, and the dynamically established boundary conditions of No-Scale Supergravity. In addition, we consider a control sample comprised of a standard minimal Supergravity benchmark point. Led by a striking similarity between the H_{text{T}}^{text{miss}} distribution and the familiar power spectrum of a black body radiator at various temperatures, we implement a broad empirical fit of our simulation against a Poisson distribution ansätz. We advance the resulting fit as a theoretical blueprint for deducing the mass of the LSP, utilizing only the missing transverse energy in a statistical sampling of ≥ 9 jet events. Cumulative uncertainties central to the method subsist at a satisfactory 12-15% level. The fact that supersymmetric particle spectrum of No-Scale mathcal{F} -SU(5) has thrived the withering onslaught of early LHC data that is steadily decimating the Constrained Minimal Supersymmetric Standard Model and minimal Supergravity parameter spaces is a prime motivation for augmenting more conventional LSP search methodologies with the presently proposed alternative.

Analysis of interlocking performances on non-oriented electrical steels

NASA Astrophysics Data System (ADS)

Liu, Li-Hsiang; Liu, Lee-Cheng

2018-05-01

In order to reduce energy loss in motor, applications of high-efficiency non-oriented electrical steel sheets and optimal laminating process are both important elements. The motor core loss deterioration is influenced by a number of factors, such as flux distribution, stress and strain, space harmonics, temperature, and short circuits between lamination. In conventional clamping method, steel sheets are laminated via interlocking or welding in general manner. The measured energy loss by welding was much larger than that by interlocking. Therefore, interlocking is well known and usually employed with benefit of easy conducting. The protuberance shapes affected the fastening strength. Generally, the intensity of rectangular type is stronger than the circular counterparts. However, the circular interlocking has better magnetic characteristics. To clarify the method effectiveness, interlocking performances regarding fastened strength and magnetic deterioration by lamination were investigated. The key parameters of protuberance shape and forming depth were designed. Precisely manufacturing operation was applied to avoid interlocking failure. Magnetic properties largely influenced by clamping method are crucial to minimizing the magnetic deterioration during laminating procedure. Several experiments for various processing conditions were undertaken, and the quantification results showed the rectangular interlocking had better fastened strength but worsened iron loss comparing with the circular arrangement. To acquire the comprehensive mechanical and electrical identities for electrical steel lamination, deliberate producing conditions regarding minimizing the magnetic deterioration should be adopted prudently.

Tunnel-construction methods and foraging path of a fossorial herbivore, Geomys bursarius

USGS Publications Warehouse

Andersen, Douglas C.

1988-01-01

The fossorial rodent Geomys bursarius excavates tunnels to find and gain access to belowground plant parts. This is a study of how the foraging path of this animal, as denoted by feeding-tunnel systems constructed within experimental gardens, reflects both adaptive behavior and constraints associated with the fossorial lifestyle. The principal method of tunnel construction involves the end-to-end linking of short, linear segments whose directionalities are bimodal, but symmetrically distributed about 0°. The sequence of construction of left- and right-directed segments is random, and segments tend to be equal in length. The resulting tunnel advances, zigzag-fashion, along a single heading. This linearity, and the tendency for branches to be orthogonal to the originating tunnel, are consistent with the search path predicted for a "harvesting animal" (Pyke, 1978) from optimal-foraging theory. A suite of physical and physiological constraints on the burrowing process, however, may be responsible for this geometric pattern. That is, by excavating in the most energy-efficient manner, G. bursarius automatically creates the basic components to an optimal-search path. The general search pattern was not influenced by habitat quality (plant density). Branch origins are located more often than expected at plants, demonstrating area-restricted search, a tactic commonly noted in aboveground foragers. The potential trade-offs between construction methods that minimize energy cost and those that minimize vulnerability to predators are discussed.

Energy minimization in nematic liquid crystal systems driven by geometric confinement and temperature gradients with applications in colloidal systems

NASA Astrophysics Data System (ADS)

Kolacz, Jakub

We first explore the topology of liquid crystals and look at the fundamental limitations of liquid crystals in confined geometries. The properties of liquid crystal droplets are studied both theoretically and through simulations. We then demonstrate a method of chemically patterning surfaces that allows us to generate periodic arrays of micron-sized liquid crystal droplets and compare them to our simulation results. The parallelizable method of self-localizing liquid crystals using 2D chemical patterning developed here has applications in liquid crystal biosensors and lens arrays. We also present the first work looking at colloidal liquid crystals under the guise of thermophoresis. We observe that strong negative thermophoresis occurs in these systems and develop a theory based on elastic energy minimization. We also calculate a Soret coefficient two orders of magnitude larger than those present in the literature. This large Soret coefficient has considerable potential for improving thermophoretic sorting mechanisms such as Thermal-Field Flow Fractionation and MicroScale Thermophoresis. The final piece of this work demonstrates a method of using projection lithography to polymerize liquid crystal colloids with a defined internal director. While still a work in progress, there is potential for generating systems of active colloids that can change shape upon external stimulus and in the generation of self-folding shapes by selective polymerization and director predetermination in the vain of micro-kirigami.

An energy-efficient data gathering protocol in large wireless sensor network

NASA Astrophysics Data System (ADS)

Wang, Yamin; Zhang, Ruihua; Tao, Shizhong

2006-11-01

Wireless sensor network consisting of a large number of small sensors with low-power transceiver can be an effective tool for gathering data in a variety of environment. The collected data must be transmitted to the base station for further processing. Since a network consists of sensors with limited battery energy, the method for data gathering and routing must be energy efficient in order to prolong the lifetime of the network. In this paper, we presented an energy-efficient data gathering protocol in wireless sensor network. The new protocol used data fusion technology clusters nodes into groups and builds a chain among the cluster heads according to a hybrid of the residual energy and distance to the base station. Results in stochastic geometry are used to derive the optimum parameter of our algorithm that minimizes the total energy spent in the network. Simulation results show performance superiority of the new protocol.

Advances in Green Organic Sonochemistry.

PubMed

Draye, Micheline; Kardos, Nathalie

2016-10-01

Over the past 15 years, sustainable chemistry has emerged as a new paradigm in the development of chemistry. In the field of organic synthesis, green chemistry rhymes with relevant choice of starting materials, atom economy, methodologies that minimize the number of chemical steps, appropriate use of benign solvents and reagents, efficient strategies for product isolation and purification and energy minimization. In that context, unconventional methods, and especially ultrasound, can be a fine addition towards achieving these green requirements. Undoubtedly, sonochemistry is considered as being one of the most promising green chemical methods (Cravotto et al. Catal Commun 63: 2-9, 2015). This review is devoted to the most striking results obtained in green organic sonochemistry between 2006 and 2016. Furthermore, among catalytic transformations, oxidation reactions are the most polluting reactions in the chemical industry; thus, we have focused a part of our review on the very promising catalytic activity of ultrasound for oxidative purposes.

Multiplicative noise removal through fractional order tv-based model and fast numerical schemes for its approximation

NASA Astrophysics Data System (ADS)

Ullah, Asmat; Chen, Wen; Khan, Mushtaq Ahmad

2017-07-01

This paper introduces a fractional order total variation (FOTV) based model with three different weights in the fractional order derivative definition for multiplicative noise removal purpose. The fractional-order Euler Lagrange equation which is a highly non-linear partial differential equation (PDE) is obtained by the minimization of the energy functional for image restoration. Two numerical schemes namely an iterative scheme based on the dual theory and majorization- minimization algorithm (MMA) are used. To improve the restoration results, we opt for an adaptive parameter selection procedure for the proposed model by applying the trial and error method. We report numerical simulations which show the validity and state of the art performance of the fractional-order model in visual improvement as well as an increase in the peak signal to noise ratio comparing to corresponding methods. Numerical experiments also demonstrate that MMAbased methodology is slightly better than that of an iterative scheme.

MUSiC - Model-independent search for deviations from Standard Model predictions in CMS

NASA Astrophysics Data System (ADS)

Pieta, Holger

2010-02-01

We present an approach for a model independent search in CMS. Systematically scanning the data for deviations from the standard model Monte Carlo expectations, such an analysis can help to understand the detector and tune event generators. By minimizing the theoretical bias the analysis is furthermore sensitive to a wide range of models for new physics, including the uncounted number of models not-yet-thought-of. After sorting the events into classes defined by their particle content (leptons, photons, jets and missing transverse energy), a minimally prejudiced scan is performed on a number of distributions. Advanced statistical methods are used to determine the significance of the deviating regions, rigorously taking systematic uncertainties into account. A number of benchmark scenarios, including common models of new physics and possible detector effects, have been used to gauge the power of such a method. )

Minimum energy control for a two-compartment neuron to extracellular electric fields

NASA Astrophysics Data System (ADS)

Yi, Guo-Sheng; Wang, Jiang; Li, Hui-Yan; Wei, Xi-Le; Deng, Bin

2016-11-01

The energy optimization of extracellular electric field (EF) stimulus for a neuron is considered in this paper. We employ the optimal control theory to design a low energy EF input for a reduced two-compartment model. It works by driving the neuron to closely track a prescriptive spike train. A cost function is introduced to balance the contradictory objectives, i.e., tracking errors and EF stimulus energy. By using the calculus of variations, we transform the minimization of cost function to a six-dimensional two-point boundary value problem (BVP). Through solving the obtained BVP in the cases of three fundamental bifurcations, it is shown that the control method is able to provide an optimal EF stimulus of reduced energy for the neuron to effectively track a prescriptive spike train. Further, the feasibility of the adopted method is interpreted from the point of view of the biophysical basis of spike initiation. These investigations are conducive to designing stimulating dose for extracellular neural stimulation, which are also helpful to interpret the effects of extracellular field on neural activity.

Applying linear programming to estimate fluxes in ecosystems or food webs: An example from the herpetological assemblage of the freshwater Everglades

USGS Publications Warehouse

Diffendorfer, James E.; Richards, Paul M.; Dalrymple, George H.; DeAngelis, Donald L.

2001-01-01

We present the application of Linear Programming for estimating biomass fluxes in ecosystem and food web models. We use the herpetological assemblage of the Everglades as an example. We developed food web structures for three common Everglades freshwater habitat types: marsh, prairie, and upland. We obtained a first estimate of the fluxes using field data, literature estimates, and professional judgment. Linear programming was used to obtain a consistent and better estimate of the set of fluxes, while maintaining mass balance and minimizing deviations from point estimates. The results support the view that the Everglades is a spatially heterogeneous system, with changing patterns of energy flux, species composition, and biomasses across the habitat types. We show that a food web/ecosystem perspective, combined with Linear Programming, is a robust method for describing food webs and ecosystems that requires minimal data, produces useful post-solution analyses, and generates hypotheses regarding the structure of energy flow in the system.

σ-SCF: A direct energy-targeting method to mean-field excited states

NASA Astrophysics Data System (ADS)

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D.; Van Voorhis, Troy

2017-12-01

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry—a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states—ground or excited—are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H2, HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

σ-SCF: A direct energy-targeting method to mean-field excited states.

PubMed

Ye, Hong-Zhou; Welborn, Matthew; Ricke, Nathan D; Van Voorhis, Troy

2017-12-07

The mean-field solutions of electronic excited states are much less accessible than ground state (e.g., Hartree-Fock) solutions. Energy-based optimization methods for excited states, like Δ-SCF (self-consistent field), tend to fall into the lowest solution consistent with a given symmetry-a problem known as "variational collapse." In this work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting method, σ-SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization. As a consequence, all states-ground or excited-are treated on an equal footing. Third, it provides an alternate approach to locate Δ-SCF solutions that are otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules (H 2 , HF). We find that σ-SCF is very effective at locating excited states, including individual, high energy excitations within a dense manifold of excited states. Like all single determinant methods, σ-SCF shows prominent spin-symmetry breaking for open shell states and our results suggest that this method could be further improved with spin projection.

Sustainable manufacturing by calculating the energy demand during turning of AISI 1045 steel

NASA Astrophysics Data System (ADS)

Nur, R.; Nasrullah, B.; Suyuti, M. A.; Apollo

2018-01-01

Sustainable development will become important issues for many fields, including production, industry, and manufacturing. In order to achieve sustainable development, industry should be able to perform of sustainable production processes and environmentally friendly. Therefore, there is need to minimize the energy demand in the machining process. This paper presents a calculation method of energy consumption in the machining process, especially turning process which calculated by summing the number of energy consumption, such as the electric energy consumed during the machining preparation, the electrical energy during the cutting processes, and the electrical energy to produce a cutting tool. A case study was performed on dry turning of mild carbon steel using coated carbide. This approach can be used to determine the total amount of electrical energy consumed in the specific machining process. It concluded that the energy consumption will be an increase for using the high cutting speed as well as for the feed rate was increased.

Optimal Energy Management for a Smart Grid using Resource-Aware Utility Maximization

NASA Astrophysics Data System (ADS)

Abegaz, Brook W.; Mahajan, Satish M.; Negeri, Ebisa O.

2016-06-01

Heterogeneous energy prosumers are aggregated to form a smart grid based energy community managed by a central controller which could maximize their collective energy resource utilization. Using the central controller and distributed energy management systems, various mechanisms that harness the power profile of the energy community are developed for optimal, multi-objective energy management. The proposed mechanisms include resource-aware, multi-variable energy utility maximization objectives, namely: (1) maximizing the net green energy utilization, (2) maximizing the prosumers' level of comfortable, high quality power usage, and (3) maximizing the economic dispatch of energy storage units that minimize the net energy cost of the energy community. Moreover, an optimal energy management solution that combines the three objectives has been implemented by developing novel techniques of optimally flexible (un)certainty projection and appliance based pricing decomposition in an IBM ILOG CPLEX studio. A real-world, per-minute data from an energy community consisting of forty prosumers in Amsterdam, Netherlands is used. Results show that each of the proposed mechanisms yields significant increases in the aggregate energy resource utilization and welfare of prosumers as compared to traditional peak-power reduction methods. Furthermore, the multi-objective, resource-aware utility maximization approach leads to an optimal energy equilibrium and provides a sustainable energy management solution as verified by the Lagrangian method. The proposed resource-aware mechanisms could directly benefit emerging energy communities in the world to attain their energy resource utilization targets.

Energy conservation through sealing technology

NASA Technical Reports Server (NTRS)

Stair, W. K.; Ludwig, L. P.

1978-01-01

Improvements in fluid film sealing resulting from a proposed research program could lead to an annual energy saving, on a national basis, equivalent to about 37 million bbl of oil or 0.3% of the total U.S. energy consumption. Further, the application of known sealing technology can result in an annual saving of an additional 10 million bbl of oil. The energy saving would be accomplished by reduction in process heat energy loss, reduction of frictional energy generated, and minimization of energy required to operate ancillary equipment associated with the seal system. In addition to energy saving, cost effectiveness is further enhanced by reduction in maintenance and in minimization of equipment for collecting leakage and for meeting environmental pollution standards.

An Investigation for Ground State Features of Some Structural Fusion Materials

NASA Astrophysics Data System (ADS)

Aytekin, H.; Tel, E.; Baldik, R.; Aydin, A.

2011-02-01

Environmental concerns associated with fossil fuels are creating increased interest in alternative non-fossil energy sources. Nuclear fusion can be one of the most attractive sources of energy from the viewpoint of safety and minimal environmental impact. When considered in all energy systems, the requirements for performance of structural materials in a fusion reactor first wall, blanket or diverter, are arguably more demanding or difficult than for other energy system. The development of fusion materials for the safety of fusion power systems and understanding nuclear properties is important. In this paper, ground state properties for some structural fusion materials as 27Al, 51V, 52Cr, 55Mn, and 56Fe are investigated using Skyrme-Hartree-Fock method. The obtained results have been discussed and compared with the available experimental data.

Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni

NASA Astrophysics Data System (ADS)

López-Moreno, S.; Romero, A. H.

2015-04-01

Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, E.I. Jr.

1996-06-04

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs. 5 figs.

Integrated circuit failure analysis by low-energy charge-induced voltage alteration

DOEpatents

Cole, Jr., Edward I.

1996-01-01

A scanning electron microscope apparatus and method are described for detecting and imaging open-circuit defects in an integrated circuit (IC). The invention uses a low-energy high-current focused electron beam that is scanned over a device surface of the IC to generate a charge-induced voltage alteration (CIVA) signal at the location of any open-circuit defects. The low-energy CIVA signal may be used to generate an image of the IC showing the location of any open-circuit defects. A low electron beam energy is used to prevent electrical breakdown in any passivation layers in the IC and to minimize radiation damage to the IC. The invention has uses for IC failure analysis, for production-line inspection of ICs, and for qualification of ICs.

The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

NASA Technical Reports Server (NTRS)

Schlosser, H.

1981-01-01

The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni.

PubMed

López-Moreno, S; Romero, A H

2015-04-21

Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.

Perturbation theory corrections to the two-particle reduced density matrix variational method.

PubMed

Juhasz, Tamas; Mazziotti, David A

2004-07-15

In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.

Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction

PubMed Central

2015-01-01

Metadynamics is an enhanced sampling method designed to flatten free energy surfaces uniformly. However, the highest-energy regions are often irrelevant to study and dangerous to explore because systems often change irreversibly in unforeseen ways in response to driving forces in these regions, spoiling the sampling. Introducing an on-the-fly domain restriction allows metadynamics to flatten only up to a specified energy level and no further, improving efficiency and safety while decreasing the pressure on practitioners to design collective variables that are robust to otherwise irrelevant high energy driving. This paper describes a new method that achieves this using sequential on-the-fly estimation of energy wells and redefinition of the metadynamics hill shape, termed metabasin metadynamics. The energy level may be defined a priori or relative to unknown barrier energies estimated on-the-fly. Altering only the hill ensures that the method is compatible with many other advances in metadynamics methodology. The hill shape has a natural interpretation in terms of multiscale dynamics, and the computational overhead in simulation is minimal when studying systems of any reasonable size, for instance proteins or other macromolecules. Three example applications show that the formula is accurate and robust to complex dynamics, making metadynamics significantly more forgiving with respect to CV quality and thus more feasible to apply to the most challenging biomolecular systems. PMID:26587809

Switching neuronal state: optimal stimuli revealed using a stochastically-seeded gradient algorithm.

PubMed

Chang, Joshua; Paydarfar, David

2014-12-01

Inducing a switch in neuronal state using energy optimal stimuli is relevant to a variety of problems in neuroscience. Analytical techniques from optimal control theory can identify such stimuli; however, solutions to the optimization problem using indirect variational approaches can be elusive in models that describe neuronal behavior. Here we develop and apply a direct gradient-based optimization algorithm to find stimulus waveforms that elicit a change in neuronal state while minimizing energy usage. We analyze standard models of neuronal behavior, the Hodgkin-Huxley and FitzHugh-Nagumo models, to show that the gradient-based algorithm: (1) enables automated exploration of a wide solution space, using stochastically generated initial waveforms that converge to multiple locally optimal solutions; and (2) finds optimal stimulus waveforms that achieve a physiological outcome condition, without a priori knowledge of the optimal terminal condition of all state variables. Analysis of biological systems using stochastically-seeded gradient methods can reveal salient dynamical mechanisms underlying the optimal control of system behavior. The gradient algorithm may also have practical applications in future work, for example, finding energy optimal waveforms for therapeutic neural stimulation that minimizes power usage and diminishes off-target effects and damage to neighboring tissue.

Hack's relation and optimal channel networks: The elongation of river basins as a consequence of energy minimization

NASA Astrophysics Data System (ADS)

Ijjasz-Vasquez, Ede J.; Bras, Rafael L.; Rodriguez-Iturbe, Ignacio

1993-08-01

As pointed by Hack (1957), river basins tend to become longer and narrower as their size increases. This work shows that this property may be partially regarded as the consequence of competition and minimization of energy expenditure in river basins.

High energy KrCl electric discharge laser

DOEpatents

Sze, Robert C.; Scott, Peter B.

1981-01-01

A high energy KrCl laser for producing coherent radiation at 222 nm. Output energies on the order of 100 mJ per pulse are produced utilizing a discharge excitation source to minimize formation of molecular ions, thereby minimizing absorption of laser radiation by the active medium. Additionally, HCl is used as a halogen donor which undergoes a harpooning reaction with metastable Kr.sub.M * to form KrCl.

High energy KrCl electric discharge laser

DOEpatents

Sze, R.C.; Scott, P.B.

A high energy KrCl laser is presented for producing coherent radiation at 222 nm. Output energies on the order of 100 mJ per pulse are produced utilizing a discharge excitation source to minimize formation of molecular ions, thereby minimizing absorption of laser radiation by the active medium. Additionally, HCl is used as a halogen donor which undergoes a harpooning reaction with metastable Kr/sub M/ to form KrCl.

An ab initio study on the four electronically lowest-lying states of CH 2 using the state-averaged complete active space second-order configuration interaction method

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III

1997-12-01

Four electronically lowest-lying ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states of CH 2 have been investigated systematically using ab initio electronic structure theory. Complete active space (CAS) self-consistent-field (SCF) second-order configuration interaction (SOCI) and state-averaged (SA) CASSCF-SOCI levels of theory have been employed. The CASSCF reference wave function was constructed by minimizing the total energy of a specified state, while the SACASSCF reference wave function was obtained by minimizing the equally weighted total energy of the four ( X˜ 3B 1, ã 1A 1, b˜ 1B 1, and c˜ 1A 1) states. The third excited state ( c˜ 1A 1 or 2 1A 1) is of particular theoretical interest because it is represented by the second root of CASSCF and SOCI Hamiltonian matrices. Theoretical treatments of states not the lowest of their symmetry require special attention due to their tendency of variational collapse to the lower-lying state(s). For these four lowest-lying states total energies and physical properties including dipole moments, harmonic vibrational frequencies, and associated infrared (IR) intensities were determined and compared with the results from the configuration interaction with single and double excitations (CISD) method and available experimental values. The CASSCF-SOCI method should provide the most reliable energetics and physical properties in the present study owing to its fully variational nature in the molecular orbital (MO) and CI spaces for a given state. It is demonstrated that the SACASSCF-SOCI wave functions produce results which are quite consistent with those from the CASSCF-SOCI method. Thus significantly increased application of the SACASSCF-SOCI method to the excited states of a wide variety of molecular systems is expected.

Developpement de techniques numeriques pour l'estimation, la modelisation et la prediction de proprietes thermodynamiques et structurales de systems metalliques a fort ordonnancement chimique

NASA Astrophysics Data System (ADS)

Harvey, Jean-Philippe

In this work, the possibility to calculate and evaluate with a high degree of precision the Gibbs energy of complex multiphase equilibria for which chemical ordering is explicitly and simultaneously considered in the thermodynamic description of solid (short range order and long range order) and liquid (short range order) metallic phases is studied. The cluster site approximation (CSA) and the cluster variation method (CVM) are implemented in a new minimization technique of the Gibbs energy of multicomponent and multiphase systems to describe the thermodynamic behaviour of metallic solid solutions showing strong chemical ordering. The modified quasichemical model in the pair approximation (MQMPA) is also implemented in the new minimization algorithm presented in this work to describe the thermodynamic behaviour of metallic liquid solutions. The constrained minimization technique implemented in this work consists of a sequential quadratic programming technique based on an exact Newton’s method (i.e. the use of exact second derivatives in the determination of the Hessian of the objective function) combined to a line search method to identify a direction of sufficient decrease of the merit function. The implementation of a new algorithm to perform the constrained minimization of the Gibbs energy is justified by the difficulty to identify, in specific cases, the correct multiphase assemblage of a system where the thermodynamic behaviour of the equilibrium phases is described by one of the previously quoted models using the FactSage software (ex.: solid_CSA+liquid_MQMPA; solid1_CSA+solid2_CSA). After a rigorous validation of the constrained Gibbs energy minimization algorithm using several assessed binary and ternary systems found in the literature, the CVM and the CSA models used to describe the energetic behaviour of metallic solid solutions present in systems with key industrial applications such as the Cu-Zr and the Al-Zr systems are parameterized using fully consistent thermodynamic an structural data generated from a Monte Carlo (MC) simulator also implemented in the framework of this project. In this MC simulator, the modified embedded atom model in the second nearest neighbour formalism (MEAM-2NN) is used to describe the cohesive energy of each studied structure. A new Al-Zr MEAM-2NN interatomic potential needed to evaluate the cohesive energy of the condensed phases of this system is presented in this work. The thermodynamic integration (TI) method implemented in the MC simulator allows the evaluation of the absolute Gibbs energy of the considered solid or liquid structures. The original implementation of the TI method allowed us to evaluate theoretically for the first time all the thermodynamic mixing contributions (i.e., mixing enthalpy and mixing entropy contributions) of a metallic liquid (Cu-Zr and Al-Zr) and of a solid solution (face-centered cubic (FCC) Al-Zr solid solution) described by the MEAM-2NN. Thermodynamic and structural data obtained from MC and molecular dynamic simulations are then used to parameterize the CVM for the Al-Zr FCC solid solution and the MQMPA for the Al-Zr and the Cu-Zr liquid phase respectively. The extended thermodynamic study of these systems allow the introduction of a new type of configuration-dependent excess parameters in the definition of the thermodynamic function of solid solutions described by the CVM or the CSA. These parameters greatly improve the precision of these thermodynamic models based on experimental evidences found in the literature. A new parameterization approach of the MQMPA model of metallic liquid solutions is presented throughout this work. In this new approach, calculated pair fractions obtained from MC/MD simulations are taken into account as well as configuration-independent volumetric relaxation effects (regular like excess parameters) in order to parameterize precisely the Gibbs energy function of metallic melts. The generation of a complete set of fully consistent thermodynamic, physical and structural data for solid, liquid, and stoichiometric compounds and the subsequent parameterization of their respective thermodynamic model lead to the first description of the complete Al-Zr phase diagram in the range of composition [0 ≤ XZr ≤ 5 / 9] based on theoretical and fully consistent thermodynamic properties. MC and MD simulations are performed for the Al-Zr system to define for the first time the precise thermodynamic behaviour of the amorphous phase for its entire range of composition. Finally, all the thermodynamic models for the liquid phase, the FCC solid solution and the amorphous phase are used to define conditions based on thermodynamic and volumetric considerations that favor the amorphization of Al-Zr alloys.

Molecular system identification for enzyme directed evolution and design

NASA Astrophysics Data System (ADS)

Guan, Xiangying; Chakrabarti, Raj

2017-09-01

The rational design of chemical catalysts requires methods for the measurement of free energy differences in the catalytic mechanism for any given catalyst Hamiltonian. The scope of experimental learning algorithms that can be applied to catalyst design would also be expanded by the availability of such methods. Methods for catalyst characterization typically either estimate apparent kinetic parameters that do not necessarily correspond to free energy differences in the catalytic mechanism or measure individual free energy differences that are not sufficient for establishing the relationship between the potential energy surface and catalytic activity. Moreover, in order to enhance the duty cycle of catalyst design, statistically efficient methods for the estimation of the complete set of free energy differences relevant to the catalytic activity based on high-throughput measurements are preferred. In this paper, we present a theoretical and algorithmic system identification framework for the optimal estimation of free energy differences in solution phase catalysts, with a focus on one- and two-substrate enzymes. This framework, which can be automated using programmable logic, prescribes a choice of feasible experimental measurements and manipulated input variables that identify the complete set of free energy differences relevant to the catalytic activity and minimize the uncertainty in these free energy estimates for each successive Hamiltonian design. The framework also employs decision-theoretic logic to determine when model reduction can be applied to improve the duty cycle of high-throughput catalyst design. Automation of the algorithm using fluidic control systems is proposed, and applications of the framework to the problem of enzyme design are discussed.

Quad-rotor flight path energy optimization

NASA Astrophysics Data System (ADS)

Kemper, Edward

Quad-Rotor unmanned areal vehicles (UAVs) have been a popular area of research and development in the last decade, especially with the advent of affordable microcontrollers like the MSP 430 and the Raspberry Pi. Path-Energy Optimization is an area that is well developed for linear systems. In this thesis, this idea of path-energy optimization is extended to the nonlinear model of the Quad-rotor UAV. The classical optimization technique is adapted to the nonlinear model that is derived for the problem at hand, coming up with a set of partial differential equations and boundary value conditions to solve these equations. Then, different techniques to implement energy optimization algorithms are tested using simulations in Python. First, a purely nonlinear approach is used. This method is shown to be computationally intensive, with no practical solution available in a reasonable amount of time. Second, heuristic techniques to minimize the energy of the flight path are tested, using Ziegler-Nichols' proportional integral derivative (PID) controller tuning technique. Finally, a brute force look-up table based PID controller is used. Simulation results of the heuristic method show that both reliable control of the system and path-energy optimization are achieved in a reasonable amount of time.

Bi-level Optimization Method of Air-conditioning System Based on Office Building Energy Storage Characteristics

NASA Astrophysics Data System (ADS)

Wang, Qingze; Chen, Xingying; Ji, Li; Liao, Yingchen; Yu, Kun

2017-05-01

The air-conditioning system of office building is a large power consumption terminal equipment, whose unreasonable operation mode leads to low energy efficiency. Realizing the optimization of the air-conditioning system has become one of the important research contents of the electric power demand response. In this paper, in order to save electricity cost and improve energy efficiency, bi-level optimization method of air-conditioning system based on TOU price is put forward by using the energy storage characteristics of the office building itself. In the upper level, the operation mode of the air-conditioning system is optimized in order to minimize the uses’ electricity cost in the premise of ensuring user’ comfort according to the information of outdoor temperature and TOU price, and the cooling load of the air-conditioning is output to the lower level; In the lower level, the distribution mode of cooling load among the multi chillers is optimized in order to maximize the energy efficiency according to the characteristics of each chiller. Finally, the experimental results under different modes demonstrate that the strategy can improve the energy efficiency of chillers and save the electricity cost for users.

Fast computational methods for predicting protein structure from primary amino acid sequence

DOEpatents

Agarwal, Pratul Kumar [Knoxville, TN

2011-07-19

The present invention provides a method utilizing primary amino acid sequence of a protein, energy minimization, molecular dynamics and protein vibrational modes to predict three-dimensional structure of a protein. The present invention also determines possible intermediates in the protein folding pathway. The present invention has important applications to the design of novel drugs as well as protein engineering. The present invention predicts the three-dimensional structure of a protein independent of size of the protein, overcoming a significant limitation in the prior art.

A Review of Transformer Aging and Control Strategies

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

Gourisetti, Sri Nikhil Gup; Kirkham, Harold; Sivaraman, Deepak

Transformer aging is an important challenge in power system. Distribution transformers themselves are minimally controllable, but smart meters provide excellent, new insights into electrical loads, which insights can be used to understand and mitigate transformer aging. The nature of transformer loads is changing with the integration of distributed energy resources (DERs) and electric vehicles (EVs). This paper first reviews factors that influence the aging of distribution transformers, including root causes of transformer failure. Existing and proposed load control methods are then discussed. A distribution model is introduced to help evaluate potential control methods.

Joint optimization of regional water-power systems

NASA Astrophysics Data System (ADS)

Pereira-Cardenal, Silvio J.; Mo, Birger; Gjelsvik, Anders; Riegels, Niels D.; Arnbjerg-Nielsen, Karsten; Bauer-Gottwein, Peter

2016-06-01

Energy and water resources systems are tightly coupled; energy is needed to deliver water and water is needed to extract or produce energy. Growing pressure on these resources has raised concerns about their long-term management and highlights the need to develop integrated solutions. A method for joint optimization of water and electric power systems was developed in order to identify methodologies to assess the broader interactions between water and energy systems. The proposed method is to include water users and power producers into an economic optimization problem that minimizes the cost of power production and maximizes the benefits of water allocation, subject to constraints from the power and hydrological systems. The method was tested on the Iberian Peninsula using simplified models of the seven major river basins and the power market. The optimization problem was successfully solved using stochastic dual dynamic programming. The results showed that current water allocation to hydropower producers in basins with high irrigation productivity, and to irrigation users in basins with high hydropower productivity was sub-optimal. Optimal allocation was achieved by managing reservoirs in very distinct ways, according to the local inflow, storage capacity, hydropower productivity, and irrigation demand and productivity. This highlights the importance of appropriately representing the water users' spatial distribution and marginal benefits and costs when allocating water resources optimally. The method can handle further spatial disaggregation and can be extended to include other aspects of the water-energy nexus.

PHITS simulations of absorbed dose out-of-field and neutron energy spectra for ELEKTA SL25 medical linear accelerator.

PubMed

Puchalska, Monika; Sihver, Lembit

2015-06-21

Monte Carlo (MC) based calculation methods for modeling photon and particle transport, have several potential applications in radiotherapy. An essential requirement for successful radiation therapy is that the discrepancies between dose distributions calculated at the treatment planning stage and those delivered to the patient are minimized. It is also essential to minimize the dose to radiosensitive and critical organs. With MC technique, the dose distributions from both the primary and scattered photons can be calculated. The out-of-field radiation doses are of particular concern when high energy photons are used, since then neutrons are produced both in the accelerator head and inside the patients. Using MC technique, the created photons and particles can be followed and the transport and energy deposition in all the tissues of the patient can be estimated. This is of great importance during pediatric treatments when minimizing the risk for normal healthy tissue, e.g. secondary cancer. The purpose of this work was to evaluate 3D general purpose PHITS MC code efficiency as an alternative approach for photon beam specification. In this study, we developed a model of an ELEKTA SL25 accelerator and used the transport code PHITS for calculating the total absorbed dose and the neutron energy spectra infield and outside the treatment field. This model was validated against measurements performed with bubble detector spectrometers and Boner sphere for 18 MV linacs, including both photons and neutrons. The average absolute difference between the calculated and measured absorbed dose for the out-of-field region was around 11%. Taking into account a simplification for simulated geometry, which does not include any potential scattering materials around, the obtained result is very satisfactorily. A good agreement between the simulated and measured neutron energy spectra was observed while comparing to data found in the literature.

PHITS simulations of absorbed dose out-of-field and neutron energy spectra for ELEKTA SL25 medical linear accelerator

NASA Astrophysics Data System (ADS)

Puchalska, Monika; Sihver, Lembit

2015-06-01

Monte Carlo (MC) based calculation methods for modeling photon and particle transport, have several potential applications in radiotherapy. An essential requirement for successful radiation therapy is that the discrepancies between dose distributions calculated at the treatment planning stage and those delivered to the patient are minimized. It is also essential to minimize the dose to radiosensitive and critical organs. With MC technique, the dose distributions from both the primary and scattered photons can be calculated. The out-of-field radiation doses are of particular concern when high energy photons are used, since then neutrons are produced both in the accelerator head and inside the patients. Using MC technique, the created photons and particles can be followed and the transport and energy deposition in all the tissues of the patient can be estimated. This is of great importance during pediatric treatments when minimizing the risk for normal healthy tissue, e.g. secondary cancer. The purpose of this work was to evaluate 3D general purpose PHITS MC code efficiency as an alternative approach for photon beam specification. In this study, we developed a model of an ELEKTA SL25 accelerator and used the transport code PHITS for calculating the total absorbed dose and the neutron energy spectra infield and outside the treatment field. This model was validated against measurements performed with bubble detector spectrometers and Boner sphere for 18 MV linacs, including both photons and neutrons. The average absolute difference between the calculated and measured absorbed dose for the out-of-field region was around 11%. Taking into account a simplification for simulated geometry, which does not include any potential scattering materials around, the obtained result is very satisfactorily. A good agreement between the simulated and measured neutron energy spectra was observed while comparing to data found in the literature.

Theoretical study of some nitrososulfamide compounds with antitumor activity.

PubMed

Djameleddine, Khatmi; Soumeya, Seridi; Fatiha, Madi

2004-09-30

The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N'-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS) was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state.

Microwave Heating as an Alternative Quarantine Method for Disinfestation of Stored Food Grains

PubMed Central

Kumar, Girish; Shah, Narendra G.

2013-01-01

Insects and pests constitute a major threat to food supplies all over the world. Some estimates put the loss of food grains because of infestation to about 40% of the world production. Contemporary disinfestation methods are chemical fumigation, ionizing radiation, controlled atmosphere, conventional hot air treatment, and dielectric heating, that is, radio frequency and microwave energy, and so forth. Though chemical fumigation is being used extensively in stored food grains, regulatory issues, insect resistance, and environmental concerns demand technically effective and environmentally sound quarantine methods. Recent studies have indicated that microwave treatment is a potential means of replacing other techniques because of selective heating, pollution free environment, equivalent or better quality retention, energy minimization, and so forth. The current paper reviews the recent advances in Microwave (MW) disinfestation of stored food products and its principle and experimental results from previous studies in order to establish the usefulness of this technology. PMID:26904615

Time Synchronization/Stamping Method with Visible Light Communication and Energy Harvesting Methods for Wireless Sensor Network Inside Ariane 5 Vehicle Equipment Bay

NASA Astrophysics Data System (ADS)

Kesuma, Hendra; Niederkleine, Kris; Schmale, Sebastian; Ahobala, Tejas; Paul, Steffen; Sebald, Johannes

2016-08-01

In this work we design and implement efficient time synchronization/stamping method for Wireless Sensor Network inside the Vehicle Equipment Bay (VEB) of the ARIANE 5. The sensor nodes in the network do not require real time clock (RTC) hardware to store and stamp each measurement data performed by the sensors. There will be only the measurement sequence information, previous time (clock) information, measurement data and its related data protocol information sent back to the Access Point (AP). This lead to less data transmission, less energy and less time required by the sensor nodes to operate and also leads to longer battery life time. The Visible Light Communication (VLC) is used, to provide energy, to synchronize time and to deliver the commands to the sensor nodes in the network. By employing star network topology, a part of solar cell as receiver, the conventional receiver (RF/Infrared) is neglected to reduce amount of hardware and energy consumption. The infrared transmitter on the sensor node is deployed to minimize the electromagnetic interference in the launcher and does not require a complicated circuit in comparison to a RF transmitter.

Comparative Analysis of Particle Swarm and Differential Evolution via Tuning on Ultrasmall Titanium Oxide Nanoclusters

NASA Astrophysics Data System (ADS)

Inclan, Eric; Lassester, Jack; Geohegan, David; Yoon, Mina

Optimization algorithms (OA) coupled with numerical methods enable researchers to identify and study (meta) stable nanoclusters without the control restrictions of empirical methods. An algorithm's performance is governed by two factors: (1) its compatibility with an objective function, (2) the dimension of a design space, which increases with cluster size. Although researchers often tune an algorithm's user-defined parameters (UDP), tuning is not guaranteed to improve performance. In this research, Particle Swarm (PSO) and Differential Evolution (DE), are compared by tuning their UDP in a multi-objective optimization environment (MOE). Combined with a Kolmogorov Smirnov test for statistical significance, the MOE enables the study of the Pareto Front (PF), made of the UDP settings that trade-off between best performance in energy minimization (``effectiveness'') based on force-field potential energy, and best convergence rate (``efficiency''). By studying the PF, this research finds that UDP values frequently suggested in the literature do not provide best effectiveness for these methods. Additionally, monotonic convergence is found to significantly improve efficiency without sacrificing effectiveness for very small systems, suggesting better compatibility. Work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Constricted glow discharge plasma source

DOEpatents

Anders, Andre; Anders, Simone; Dickinson, Michael; Rubin, Michael; Newman, Nathan

2000-01-01

A constricted glow discharge chamber and method are disclosed. The polarity and geometry of the constricted glow discharge plasma source is set so that the contamination and energy of the ions discharged from the source are minimized. The several sources can be mounted in parallel and in series to provide a sustained ultra low source of ions in a plasma with contamination below practical detection limits. The source is suitable for applying films of nitrides such as gallium nitride and oxides such as tungsten oxide and for enriching other substances in material surfaces such as oxygen and water vapor, which are difficult process as plasma in any known devices and methods. The source can also be used to assist the deposition of films such as metal films by providing low-energy ions such as argon ions.

An Energy-Efficient Cluster-Based Vehicle Detection on Road Network Using Intention Numeration Method

PubMed Central

Devasenapathy, Deepa; Kannan, Kathiravan

2015-01-01

The traffic in the road network is progressively increasing at a greater extent. Good knowledge of network traffic can minimize congestions using information pertaining to road network obtained with the aid of communal callers, pavement detectors, and so on. Using these methods, low featured information is generated with respect to the user in the road network. Although the existing schemes obtain urban traffic information, they fail to calculate the energy drain rate of nodes and to locate equilibrium between the overhead and quality of the routing protocol that renders a great challenge. Thus, an energy-efficient cluster-based vehicle detection in road network using the intention numeration method (CVDRN-IN) is developed. Initially, sensor nodes that detect a vehicle are grouped into separate clusters. Further, we approximate the strength of the node drain rate for a cluster using polynomial regression function. In addition, the total node energy is estimated by taking the integral over the area. Finally, enhanced data aggregation is performed to reduce the amount of data transmission using digital signature tree. The experimental performance is evaluated with Dodgers loop sensor data set from UCI repository and the performance evaluation outperforms existing work on energy consumption, clustering efficiency, and node drain rate. PMID:25793221

An energy-efficient cluster-based vehicle detection on road network using intention numeration method.

PubMed

Devasenapathy, Deepa; Kannan, Kathiravan

2015-01-01

The traffic in the road network is progressively increasing at a greater extent. Good knowledge of network traffic can minimize congestions using information pertaining to road network obtained with the aid of communal callers, pavement detectors, and so on. Using these methods, low featured information is generated with respect to the user in the road network. Although the existing schemes obtain urban traffic information, they fail to calculate the energy drain rate of nodes and to locate equilibrium between the overhead and quality of the routing protocol that renders a great challenge. Thus, an energy-efficient cluster-based vehicle detection in road network using the intention numeration method (CVDRN-IN) is developed. Initially, sensor nodes that detect a vehicle are grouped into separate clusters. Further, we approximate the strength of the node drain rate for a cluster using polynomial regression function. In addition, the total node energy is estimated by taking the integral over the area. Finally, enhanced data aggregation is performed to reduce the amount of data transmission using digital signature tree. The experimental performance is evaluated with Dodgers loop sensor data set from UCI repository and the performance evaluation outperforms existing work on energy consumption, clustering efficiency, and node drain rate.

Planning for solar access

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

Heckeroth, S.; McLees, C.

1997-12-31

Land use planning is often no more than a strategy for getting the most economic value from a given piece of land while attempting to minimize the expense of mitigating environmental impacts. Because conventional fuels are currently inexpensive, development takes place with little consideration for energy efficiency or solar access. By identifying sites with solar access now, planners and building designers can assure that the south facing roofs and walls of future buildings will receive the solar energy necessary to satisfy the energy needs of their occupants. Planner Ian McHarg outlined scientific methods to map natural determinants including geology, hydrology,more » wildlife, soils, climate, as well as social determinants like population density, energy consumption, and transportation patterns in the late 60s. Overlays of these hand plotted maps gave planners a method of finding the most suitable sites for identified needs but were cost prohibitive for most projects. The affordability of studies done on high speed computers now allows general application of McHargian planning methods. At the time McHarg was developing his planning theory photovoltaics were so expensive their use was restricted to government projects. The low cost of heating with fossil fuels made solar heating expensive by comparison. Today advances in solar technology have made solar electricity and heating competitive with non-renewable energy resources. This paper will show how McHargian planning methods can be effectively used in conjunction with Geographic Information Systems (GIS) to include efficiency and renewable energy access in land use decision making.« less

Efficient data communication protocols for wireless networks

NASA Astrophysics Data System (ADS)

Zeydan, Engin

In this dissertation, efficient decentralized algorithms are investigated for cost minimization problems in wireless networks. For wireless sensor networks, we investigate both the reduction in the energy consumption and throughput maximization problems separately using multi-hop data aggregation for correlated data in wireless sensor networks. The proposed algorithms exploit data redundancy using a game theoretic framework. For energy minimization, routes are chosen to minimize the total energy expended by the network using best response dynamics to local data. The cost function used in routing takes into account distance, interference and in-network data aggregation. The proposed energy-efficient correlation-aware routing algorithm significantly reduces the energy consumption in the network and converges in a finite number of steps iteratively. For throughput maximization, we consider both the interference distribution across the network and correlation between forwarded data when establishing routes. Nodes along each route are chosen to minimize the interference impact in their neighborhood and to maximize the in-network data aggregation. The resulting network topology maximizes the global network throughput and the algorithm is guaranteed to converge with a finite number of steps using best response dynamics. For multiple antenna wireless ad-hoc networks, we present distributed cooperative and regret-matching based learning schemes for joint transmit beanformer and power level selection problem for nodes operating in multi-user interference environment. Total network transmit power is minimized while ensuring a constant received signal-to-interference and noise ratio at each receiver. In cooperative and regret-matching based power minimization algorithms, transmit beanformers are selected from a predefined codebook to minimize the total power. By selecting transmit beamformers judiciously and performing power adaptation, the cooperative algorithm is shown to converge to pure strategy Nash equilibrium with high probability throughout the iterations in the interference impaired network. On the other hand, the regret-matching learning algorithm is noncooperative and requires minimum amount of overhead. The proposed cooperative and regret-matching based distributed algorithms are also compared with centralized solutions through simulation results.

Methods to Prescribe Particle Motion to Minimize Quadrature Error in Meshfree Methods

NASA Astrophysics Data System (ADS)

Templeton, Jeremy; Erickson, Lindsay; Morris, Karla; Poliakoff, David

2015-11-01

Meshfree methods are an attractive approach for simulating material systems undergoing large-scale deformation, such as spray break up, free surface flows, and droplets. Particles, which can be easily moved, are used as nodes and/or quadrature points rather than a relying on a fixed mesh. Most methods move particles according to the local fluid velocity that allows for the convection terms in the Navier-Stokes equations to be easily accounted for. However, this is a trade-off against numerical accuracy as the flow can often move particles to configurations with high quadrature error, and artificial compressibility is often required to prevent particles from forming undesirable regions of high and low concentrations. In this work, we consider the other side of the trade-off: moving particles based on reducing numerical error. Methods derived from molecular dynamics show that particles can be moved to minimize a surrogate for the solution error, resulting in substantially more accurate simulations at a fixed cost. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Power recovery system for coal liquefaction process

DOEpatents

Horton, Joel R.

1985-01-01

Method and apparatus for minimizing energy required to inject reactant such as coal-oil slurry into a reaction vessel, using high pressure effluent from the latter to displace the reactant from a containment vessel into the reaction vessel with assistance of low pressure pump. Effluent is degassed in the containment vessel, and a heel of the degassed effluent is maintained between incoming effluent and reactant in the containment vessel.

The Cluster Variation Method: A Primer for Neuroscientists.

PubMed

Maren, Alianna J

2016-09-30

Effective Brain-Computer Interfaces (BCIs) require that the time-varying activation patterns of 2-D neural ensembles be modelled. The cluster variation method (CVM) offers a means for the characterization of 2-D local pattern distributions. This paper provides neuroscientists and BCI researchers with a CVM tutorial that will help them to understand how the CVM statistical thermodynamics formulation can model 2-D pattern distributions expressing structural and functional dynamics in the brain. The premise is that local-in-time free energy minimization works alongside neural connectivity adaptation, supporting the development and stabilization of consistent stimulus-specific responsive activation patterns. The equilibrium distribution of local patterns, or configuration variables , is defined in terms of a single interaction enthalpy parameter ( h ) for the case of an equiprobable distribution of bistate (neural/neural ensemble) units. Thus, either one enthalpy parameter (or two, for the case of non-equiprobable distribution) yields equilibrium configuration variable values. Modeling 2-D neural activation distribution patterns with the representational layer of a computational engine, we can thus correlate variational free energy minimization with specific configuration variable distributions. The CVM triplet configuration variables also map well to the notion of a M = 3 functional motif. This paper addresses the special case of an equiprobable unit distribution, for which an analytic solution can be found.

The Cluster Variation Method: A Primer for Neuroscientists

PubMed Central

Maren, Alianna J.

2016-01-01

Effective Brain–Computer Interfaces (BCIs) require that the time-varying activation patterns of 2-D neural ensembles be modelled. The cluster variation method (CVM) offers a means for the characterization of 2-D local pattern distributions. This paper provides neuroscientists and BCI researchers with a CVM tutorial that will help them to understand how the CVM statistical thermodynamics formulation can model 2-D pattern distributions expressing structural and functional dynamics in the brain. The premise is that local-in-time free energy minimization works alongside neural connectivity adaptation, supporting the development and stabilization of consistent stimulus-specific responsive activation patterns. The equilibrium distribution of local patterns, or configuration variables, is defined in terms of a single interaction enthalpy parameter (h) for the case of an equiprobable distribution of bistate (neural/neural ensemble) units. Thus, either one enthalpy parameter (or two, for the case of non-equiprobable distribution) yields equilibrium configuration variable values. Modeling 2-D neural activation distribution patterns with the representational layer of a computational engine, we can thus correlate variational free energy minimization with specific configuration variable distributions. The CVM triplet configuration variables also map well to the notion of a M = 3 functional motif. This paper addresses the special case of an equiprobable unit distribution, for which an analytic solution can be found. PMID:27706022

Intelligent Distribution Voltage Control with Distributed Generation =

NASA Astrophysics Data System (ADS)

Castro Mendieta, Jose

In this thesis, three methods for the optimal participation of the reactive power of distributed generations (DGs) in unbalanced distributed network have been proposed, developed, and tested. These new methods were developed with the objectives of maintain voltage within permissible limits and reduce losses. The first method proposes an optimal participation of reactive power of all devices available in the network. The propose approach is validated by comparing the results with other methods reported in the literature. The proposed method was implemented using Simulink of Matlab and OpenDSS. Optimization techniques and the presentation of results are from Matlab. The co-simulation of Electric Power Research Institute's (EPRI) OpenDSS program solves a three-phase optimal power flow problem in the unbalanced IEEE 13 and 34-node test feeders. The results from this work showed a better loss reduction compared to the Coordinated Voltage Control (CVC) method. The second method aims to minimize the voltage variation on the pilot bus on distribution network using DGs. It uses Pareto and Fuzzy-PID logic to reduce the voltage variation. Results indicate that the proposed method reduces the voltage variation more than the other methods. Simulink of Matlab and OpenDSS is used in the development of the proposed approach. The performance of the method is evaluated on IEEE 13-node test feeder with one and three DGs. Variables and unbalanced loads are used, based on real consumption data, over a time window of 48 hours. The third method aims to minimize the reactive losses using DGs on distribution networks. This method analyzes the problem using the IEEE 13-node test feeder with three different loads and the IEEE 123-node test feeder with four DGs. The DGs can be fixed or variables. Results indicate that integration of DGs to optimize the reactive power of the network helps to maintain the voltage within the allowed limits and to reduce the reactive power losses. The thesis is presented in the form of the three articles. The first article is published in the journal Electrical Power and Energy System, the second is published in the international journal Energies and the third was submitted to the journal Electrical Power and Energy System. Two other articles have been published in conferences with reviewing committee. This work is based on six chapters, which are detailed in the various sections of the thesis.

Methods of reducing energy consumption of the oxidant supply system for MHD/steam power plants

NASA Technical Reports Server (NTRS)

Juhasz, A. J.

1983-01-01

An in-depth study was conducted to identify possible improvements to the oxidant supply system for combined cycle MHD power plants which would lead to higher thermal efficiency and reduction in the cost of electricity, COE. Results showed that the oxidant system energy consumption could be minimized when the process was designed to deliver a product O2 concentration of 70 mole percent. The study also led to the development of a new air separation process, referred to as liquid pumping and internal compression. MHD system performance calculations show that the new process would permit an increase in plant thermal efficiency of 0.6 percent while allowing more favorable tradeoffs between magnetic energy and oxidant system capacity requirements.

Methods of reducing energy consumption of the oxidant supply system for MHD/steam power plants

NASA Technical Reports Server (NTRS)

Juhasz, A. J.

1983-01-01

An in-depth study was conducted to identify possible improvements to the oxidant supply system for combined cycle MHD power plants which would lead to higher thermal efficiency and reduction in the cost of electricity, COE. Results showed that the oxidant system energy consumption could be minimized when the process was designed to deliver a product O2 concentration of 70 mole percent. The study also led to the development of a new air separation process, referred to as 'liquid pumping and internal compression'. MHD system performance calculations show that the new process would permit an increase in plant thermal efficiency of 0.6 percent while allowing more favorable tradeoffs between magnetic energy and oxidant system capacity requirements.

Natural Aggregation Approach based Home Energy Manage System with User Satisfaction Modelling

NASA Astrophysics Data System (ADS)

Luo, F. J.; Ranzi, G.; Dong, Z. Y.; Murata, J.

2017-07-01

With the prevalence of advanced sensing and two-way communication technologies, Home Energy Management System (HEMS) has attracted lots of attentions in recent years. This paper proposes a HEMS that optimally schedules the controllable Residential Energy Resources (RERs) in a Time-of-Use (TOU) pricing and high solar power penetrated environment. The HEMS aims to minimize the overall operational cost of the home, and the user’s satisfactions and requirements on the operation of different household appliances are modelled and considered in the HEMS. Further, a new biological self-aggregation intelligence based optimization technique previously proposed by the authors, i.e., Natural Aggregation Algorithm (NAA), is applied to solve the proposed HEMS optimization model. Simulations are conducted to validate the proposed method.

Combining gait optimization with passive system to increase the energy efficiency of a humanoid robot walking movement

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

Pereira, Ana I.; ALGORITMI,University of Minho; Lima, José

There are several approaches to create the Humanoid robot gait planning. This problem presents a large number of unknown parameters that should be found to make the humanoid robot to walk. Optimization in simulation models can be used to find the gait based on several criteria such as energy minimization, acceleration, step length among the others. The energy consumption can also be reduced with elastic elements coupled to each joint. The presented paper addresses an optimization method, the Stretched Simulated Annealing, that runs in an accurate and stable simulation model to find the optimal gait combined with elastic elements. Finalmore » results demonstrate that optimization is a valid gait planning technique.« less

Exploring structural properties of small carbon clusters Cn (n = 1, 2, 3) using molecular mechanics and energy minimization

NASA Astrophysics Data System (ADS)

Miswan, M. A.; Gopir, G.; Anas, M. M.

2016-11-01

Geometry optimization is one of the most widely used methods to study in carbon cluster Cn to understand its structural properties. The total energy for each of the structures was calculated using Octopus software with conjugate gradient Broyden-Fletcher-Goldfarb-Shanno (CG-BFGS). Our calculation and other studies indicate that the linear forms are the most stable structures. However, the C3 isomers have equal probability to form, as the differences in our calculation of total energy are statistically insignificant. Despite there are two cohort of total energy, the calculations are acceptable due to the energy ratio between C3 to C2 and C2 to C1 are comparable to others work. Meanwhile, the bond properties of the C2 and C3 bonds also gives significant difference between our work and previous study.

Energy management and cooperation in microgrids

NASA Astrophysics Data System (ADS)

Rahbar, Katayoun

Microgrids are key components of future smart power grids, which integrate distributed renewable energy generators to efficiently serve the load demand locally. However, random and intermittent characteristics of renewable energy generations may hinder the reliable operation of microgrids. This thesis is thus devoted to investigating new strategies for microgrids to optimally manage their energy consumption, energy storage system (ESS) and cooperation in real time to achieve the reliable and cost-effective operation. This thesis starts with a single microgrid system. The optimal energy scheduling and ESS management policy is derived to minimize the energy cost of the microgrid resulting from drawing conventional energy from the main grid under both the off-line and online setups, where the renewable energy generation/load demand are assumed to be non-causally known and causally known at the microgrid, respectively. The proposed online algorithm is designed based on the optimal off-line solution and works under arbitrary (even unknown) realizations of future renewable energy generation/load demand. Therefore, it is more practically applicable as compared to solutions based on conventional techniques such as dynamic programming and stochastic programming that require the prior knowledge of renewable energy generation and load demand realizations/distributions. Next, for a group of microgrids that cooperate in energy management, we study efficient methods for sharing energy among them for both fully and partially cooperative scenarios, where microgrids are of common interests and self-interested, respectively. For the fully cooperative energy management, the off-line optimization problem is first formulated and optimally solved, where a distributed algorithm is proposed to minimize the total (sum) energy cost of microgrids. Inspired by the results obtained from the off-line optimization, efficient online algorithms are proposed for the real-time energy management, which are of low complexity and work given arbitrary realizations of renewable energy generation/load demand. On the other hand, for self-interested microgrids, the partially cooperative energy management is formulated and a distributed algorithm is proposed to optimize the energy cooperation such that energy costs of individual microgrids reduce simultaneously over the case without energy cooperation while limited information is shared among the microgrids and the central controller.

An empirical model for parameters affecting energy consumption in boron removal from boron-containing wastewaters by electrocoagulation.

PubMed

Yilmaz, A Erdem; Boncukcuoğlu, Recep; Kocakerim, M Muhtar

2007-06-01

In this study, it was investigated parameters affecting energy consumption in boron removal from boron containing wastewaters prepared synthetically, via electrocoagulation method. The solution pH, initial boron concentration, dose of supporting electrolyte, current density and temperature of solution were selected as experimental parameters affecting energy consumption. The obtained experimental results showed that boron removal efficiency reached up to 99% under optimum conditions, in which solution pH was 8.0, current density 6.0 mA/cm(2), initial boron concentration 100mg/L and solution temperature 293 K. The current density was an important parameter affecting energy consumption too. High current density applied to electrocoagulation cell increased energy consumption. Increasing solution temperature caused to decrease energy consumption that high temperature decreased potential applied under constant current density. That increasing initial boron concentration and dose of supporting electrolyte caused to increase specific conductivity of solution decreased energy consumption. As a result, it was seen that energy consumption for boron removal via electrocoagulation method could be minimized at optimum conditions. An empirical model was predicted by statistically. Experimentally obtained values were fitted with values predicted from empirical model being as following; [formula in text]. Unfortunately, the conditions obtained for optimum boron removal were not the conditions obtained for minimum energy consumption. It was determined that support electrolyte must be used for increase boron removal and decrease electrical energy consumption.

A New Energy-Saving Catalytic System: Carbon Dioxide Activation by a Metal/Carbon Catalyst.

PubMed

Yun, Danim; Park, Dae Sung; Lee, Kyung Rok; Yun, Yang Sik; Kim, Tae Yong; Park, Hongseok; Lee, Hyunjoo; Yi, Jongheop

2017-09-22

The conversion of CO 2 into useful chemicals is an attractive method to reduce greenhouse gas emissions and to produce sustainable chemicals. However, the thermodynamic stability of CO 2 means that a lot of energy is required for its conversion into chemicals. Here, we suggest a new catalytic system with an alternative heating system that allows minimal energy consumption during CO 2 conversion. In this system, electrical energy is transferred as heat energy to the carbon-supported metal catalyst. Fast ramping rates allow high operating temperatures (T app =250 °C) to be reached within 5 min, which leads to an 80-fold decrease of energy consumption in methane reforming using CO 2 (DRM). In addition, the consumed energy normalized by time during the DRM reaction in this current-assisted catalysis is sixfold lower (11.0 kJ min -1 ) than that in conventional heating systems (68.4 kJ min -1 ). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stochastic Routing and Scheduling Policies for Energy Harvesting Communication Networks

NASA Astrophysics Data System (ADS)

Calvo-Fullana, Miguel; Anton-Haro, Carles; Matamoros, Javier; Ribeiro, Alejandro

2018-07-01

In this paper, we study the joint routing-scheduling problem in energy harvesting communication networks. Our policies, which are based on stochastic subgradient methods on the dual domain, act as an energy harvesting variant of the stochastic family of backpresure algorithms. Specifically, we propose two policies: (i) the Stochastic Backpressure with Energy Harvesting (SBP-EH), in which a node's routing-scheduling decisions are determined by the difference between the Lagrange multipliers associated to their queue stability constraints and their neighbors'; and (ii) the Stochastic Soft Backpressure with Energy Harvesting (SSBP-EH), an improved algorithm where the routing-scheduling decision is of a probabilistic nature. For both policies, we show that given sustainable data and energy arrival rates, the stability of the data queues over all network nodes is guaranteed. Numerical results corroborate the stability guarantees and illustrate the minimal gap in performance that our policies offer with respect to classical ones which work with an unlimited energy supply.

Inexpensive Cable Space Launcher of High Capability

NASA Technical Reports Server (NTRS)

Bolonkin, Alexander

2002-01-01

This paper proposes a new method and transportation system to fly into space, to the Moon, Mars, and other planets. This transportation system uses a mechanical energy transfer and requires only minimal energy so that it provides a 'Free Trip' into space. The method uses the rotary and kinetic energy of planets, asteroids, moons, satellites and other natural space bodies. computations for the following projects: 1. Non-Rocket Method for free launch of payload in Space and to other planets. The low cost project will accommodate one hundred thousand tourists annually. 2. Free Trips to the Mars for two thousand annually. 3. Free Trips to the Moon for ten thousand people annually. The projects use artificial materials like nanotubes and whiskers that have a ratio of tensile strength to density equal 4 million meters. In the future, nanotubes will be produced that can reach a specific stress up 100 millions meter and will significantly improve the parameters of suggested projects. The author is prepared to discuss the problems with serious organizations that want to research and develop these inventions.

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

None, None

The most common method of measuring air leakage is to perform single (or solo) blower door pressurization and/or depressurization test. In detached housing, the single blower door test measures leakage to the outside. In attached housing, however, this "solo" test method measures both air leakage to the outside and air leakage between adjacent units through common surfaces. Although minimizing leakage to neighboring units is highly recommended to avoid indoor air quality issues between units, reduce pressure differentials between units, and control stack effect, the energy benefits of air sealing can be significantly overpredicted if the solo air leakage number ismore » used in the energy analysis. Guarded blower door testing is more appropriate for isolating and measuring leakage to the outside in attached housing. This method uses multiple blower doors to depressurize adjacent spaces to the same level as the unit being tested. Maintaining a neutral pressure across common walls, ceilings, and floors acts as a "guard" against air leakage between units. The resulting measured air leakage in the test unit is only air leakage to the outside. Although preferred for assessing energy impacts, the challenges of performing guarded testing can be daunting.« less

The Numerical Simulation of the Shock Wave of Coal Gas Explosions in Gas Pipe*

NASA Astrophysics Data System (ADS)

Chen, Zhenxing; Hou, Kepeng; Chen, Longwei

2018-03-01

For the problem of large deformation and vortex, the method of Euler and Lagrange has both advantage and disadvantage. In this paper we adopt special fuzzy interface method(volume of fluid). Gas satisfies the conditions of conservation equations of mass, momentum, and energy. Based on explosion and three-dimension fluid dynamics theory, using unsteady, compressible, inviscid hydrodynamic equations and state equations, this paper considers pressure gradient’s effects to velocity, mass and energy in Lagrange steps by the finite difference method. To minimize transport errors of material, energy and volume in Finite Difference mesh, it also considers material transport in Euler steps. Programmed with Fortran PowerStation 4.0 and visualized with the software designed independently, we design the numerical simulation of gas explosion with specific pipeline structure, check the key points of the pressure change in the flow field, reproduce the gas explosion in pipeline of shock wave propagation, from the initial development, flame and accelerate the process of shock wave. This offers beneficial reference and experience to coal gas explosion accidents or safety precautions.

Inferior vena cava segmentation with parameter propagation and graph cut.

PubMed

Yan, Zixu; Chen, Feng; Wu, Fa; Kong, Dexing

2017-09-01

The inferior vena cava (IVC) is one of the vital veins inside the human body. Accurate segmentation of the IVC from contrast-enhanced CT images is of great importance. This extraction not only helps the physician understand its quantitative features such as blood flow and volume, but also it is helpful during the hepatic preoperative planning. However, manual delineation of the IVC is time-consuming and poorly reproducible. In this paper, we propose a novel method to segment the IVC with minimal user interaction. The proposed method performs the segmentation block by block between user-specified beginning and end masks. At each stage, the proposed method builds the segmentation model based on information from image regional appearances, image boundaries, and a prior shape. The intensity range and the prior shape for this segmentation model are estimated based on the segmentation result from the last block, or from user- specified beginning mask if at first stage. Then, the proposed method minimizes the energy function and generates the segmentation result for current block using graph cut. Finally, a backward tracking step from the end of the IVC is performed if necessary. We have tested our method on 20 clinical datasets and compared our method to three other vessel extraction approaches. The evaluation was performed using three quantitative metrics: the Dice coefficient (Dice), the mean symmetric distance (MSD), and the Hausdorff distance (MaxD). The proposed method has achieved a Dice of [Formula: see text], an MSD of [Formula: see text] mm, and a MaxD of [Formula: see text] mm, respectively, in our experiments. The proposed approach can achieve a sound performance with a relatively low computational cost and a minimal user interaction. The proposed algorithm has high potential to be applied for the clinical applications in the future.

Ensuring the Reliable Operation of the Power Grid: State-Based and Distributed Approaches to Scheduling Energy and Contingency Reserves

NASA Astrophysics Data System (ADS)

Prada, Jose Fernando

Keeping a contingency reserve in power systems is necessary to preserve the security of real-time operations. This work studies two different approaches to the optimal allocation of energy and reserves in the day-ahead generation scheduling process. Part I presents a stochastic security-constrained unit commitment model to co-optimize energy and the locational reserves required to respond to a set of uncertain generation contingencies, using a novel state-based formulation. The model is applied in an offer-based electricity market to allocate contingency reserves throughout the power grid, in order to comply with the N-1 security criterion under transmission congestion. The objective is to minimize expected dispatch and reserve costs, together with post contingency corrective redispatch costs, modeling the probability of generation failure and associated post contingency states. The characteristics of the scheduling problem are exploited to formulate a computationally efficient method, consistent with established operational practices. We simulated the distribution of locational contingency reserves on the IEEE RTS96 system and compared the results with the conventional deterministic method. We found that assigning locational spinning reserves can guarantee an N-1 secure dispatch accounting for transmission congestion at a reasonable extra cost. The simulations also showed little value of allocating downward reserves but sizable operating savings from co-optimizing locational nonspinning reserves. Overall, the results indicate the computational tractability of the proposed method. Part II presents a distributed generation scheduling model to optimally allocate energy and spinning reserves among competing generators in a day-ahead market. The model is based on the coordination between individual generators and a market entity. The proposed method uses forecasting, augmented pricing and locational signals to induce efficient commitment of generators based on firm posted prices. It is price-based but does not rely on multiple iterations, minimizes information exchange and simplifies the market clearing process. Simulations of the distributed method performed on a six-bus test system showed that, using an appropriate set of prices, it is possible to emulate the results of a conventional centralized solution, without need of providing make-whole payments to generators. Likewise, they showed that the distributed method can accommodate transactions with different products and complex security constraints.

SU-E-J-02: 4D Digital Tomosynthesis Based On Algebraic Image Reconstruction and Total-Variation Minimization for the Improvement of Image Quality

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

Kim, D; Kang, S; Kim, T

2014-06-01

Purpose: In this paper, we implemented the four-dimensional (4D) digital tomosynthesis (DTS) imaging based on algebraic image reconstruction technique and total-variation minimization method in order to compensate the undersampled projection data and improve the image quality. Methods: The projection data were acquired as supposed the cone-beam computed tomography system in linear accelerator by the Monte Carlo simulation and the in-house 4D digital phantom generation program. We performed 4D DTS based upon simultaneous algebraic reconstruction technique (SART) among the iterative image reconstruction technique and total-variation minimization method (TVMM). To verify the effectiveness of this reconstruction algorithm, we performed systematic simulation studiesmore » to investigate the imaging performance. Results: The 4D DTS algorithm based upon the SART and TVMM seems to give better results than that based upon the existing method, or filtered-backprojection. Conclusion: The advanced image reconstruction algorithm for the 4D DTS would be useful to validate each intra-fraction motion during radiation therapy. In addition, it will be possible to give advantage to real-time imaging for the adaptive radiation therapy. This research was supported by Leading Foreign Research Institute Recruitment Program (Grant No.2009-00420) and Basic Atomic Energy Research Institute (BAERI); (Grant No. 2009-0078390) through the National Research Foundation of Korea(NRF) funded by the Ministry of Science, ICT and Future Planning (MSIP)« less

An efficient graph theory based method to identify every minimal reaction set in a metabolic network

PubMed Central

2014-01-01

Background Development of cells with minimal metabolic functionality is gaining importance due to their efficiency in producing chemicals and fuels. Existing computational methods to identify minimal reaction sets in metabolic networks are computationally expensive. Further, they identify only one of the several possible minimal reaction sets. Results In this paper, we propose an efficient graph theory based recursive optimization approach to identify all minimal reaction sets. Graph theoretical insights offer systematic methods to not only reduce the number of variables in math programming and increase its computational efficiency, but also provide efficient ways to find multiple optimal solutions. The efficacy of the proposed approach is demonstrated using case studies from Escherichia coli and Saccharomyces cerevisiae. In case study 1, the proposed method identified three minimal reaction sets each containing 38 reactions in Escherichia coli central metabolic network with 77 reactions. Analysis of these three minimal reaction sets revealed that one of them is more suitable for developing minimal metabolism cell compared to other two due to practically achievable internal flux distribution. In case study 2, the proposed method identified 256 minimal reaction sets from the Saccharomyces cerevisiae genome scale metabolic network with 620 reactions. The proposed method required only 4.5 hours to identify all the 256 minimal reaction sets and has shown a significant reduction (approximately 80%) in the solution time when compared to the existing methods for finding minimal reaction set. Conclusions Identification of all minimal reactions sets in metabolic networks is essential since different minimal reaction sets have different properties that effect the bioprocess development. The proposed method correctly identified all minimal reaction sets in a both the case studies. The proposed method is computationally efficient compared to other methods for finding minimal reaction sets and useful to employ with genome-scale metabolic networks. PMID:24594118

Parametric study of minimum converter loss in an energy-storage dc-to-dc converter

NASA Technical Reports Server (NTRS)

Wong, R. C.; Owen, H. A., Jr.; Wilson, T. G.

1982-01-01

Through a combination of analytical and numerical minimization procedures, a converter design that results in the minimum total converter loss (including core loss, winding loss, capacitor and energy-storage-reactor loss, and various losses in the semiconductor switches) is obtained. Because the initial phase involves analytical minimization, the computation time required by the subsequent phase of numerical minimization is considerably reduced in this combination approach. The effects of various loss parameters on the optimum values of the design variables are also examined.

Estimating dietary costs of low-income women in California: a comparison of 2 approaches.

PubMed

Aaron, Grant J; Keim, Nancy L; Drewnowski, Adam; Townsend, Marilyn S

2013-04-01

Currently, no simplified approach to estimating food costs exists for a large, nationally representative sample. The objective was to compare 2 approaches for estimating individual daily diet costs in a population of low-income women in California. Cost estimates based on time-intensive method 1 (three 24-h recalls and associated food prices on receipts) were compared with estimates made by using less intensive method 2 [a food-frequency questionnaire (FFQ) and store prices]. Low-income participants (n = 121) of USDA nutrition programs were recruited. Mean daily diet costs, both unadjusted and adjusted for energy, were compared by using Pearson correlation coefficients and the Bland-Altman 95% limits of agreement between methods. Energy and nutrient intakes derived by the 2 methods were comparable; where differences occurred, the FFQ (method 2) provided higher nutrient values than did the 24-h recall (method 1). The crude daily diet cost was $6.32 by the 24-h recall method and $5.93 by the FFQ method (P = 0.221). The energy-adjusted diet cost was $6.65 by the 24-h recall method and $5.98 by the FFQ method (P < 0.001). Although the agreement between methods was weaker than expected, both approaches may be useful. Additional research is needed to further refine a large national survey approach (method 2) to estimate daily dietary costs with the use of this minimal time-intensive method for the participant and moderate time-intensive method for the researcher.

Energy and time determine scaling in biological and computer designs.

PubMed

Moses, Melanie; Bezerra, George; Edwards, Benjamin; Brown, James; Forrest, Stephanie

2016-08-19

Metabolic rate in animals and power consumption in computers are analogous quantities that scale similarly with size. We analyse vascular systems of mammals and on-chip networks of microprocessors, where natural selection and human engineering, respectively, have produced systems that minimize both energy dissipation and delivery times. Using a simple network model that simultaneously minimizes energy and time, our analysis explains empirically observed trends in the scaling of metabolic rate in mammals and power consumption and performance in microprocessors across several orders of magnitude in size. Just as the evolutionary transitions from unicellular to multicellular animals in biology are associated with shifts in metabolic scaling, our model suggests that the scaling of power and performance will change as computer designs transition to decentralized multi-core and distributed cyber-physical systems. More generally, a single energy-time minimization principle may govern the design of many complex systems that process energy, materials and information.This article is part of the themed issue 'The major synthetic evolutionary transitions'. © 2016 The Author(s).

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.

The Oseen-Frank Limit of Onsager's Molecular Theory for Liquid Crystals

NASA Astrophysics Data System (ADS)

Liu, Yuning; Wang, Wei

2018-03-01

We study the relationship between Onsager's molecular theory, which involves the effects of nonlocal molecular interactions and the Oseen-Frank theory for nematic liquid crystals. Under the molecular setting, we prove the existence of global minimizers for the generalized Onsager's free energy, subject to a nonlocal boundary condition which prescribes the second moment of the number density function near the boundary. Moreover, when the re-scaled interaction distance tends to zero, the global minimizers will converge to a uniaxial distribution predicted by a minimizing harmonic map. This is achieved through the investigations of the compactness property and the boundary behaviors of the corresponding second moments. A similar result is established for critical points of the free energy that fulfill a natural energy bound.

Training-free compressed sensing for wireless neural recording using analysis model and group weighted {{\\ell}_{1}} -minimization

NASA Astrophysics Data System (ADS)

Sun, Biao; Zhao, Wenfeng; Zhu, Xinshan

2017-06-01

Objective. Data compression is crucial for resource-constrained wireless neural recording applications with limited data bandwidth, and compressed sensing (CS) theory has successfully demonstrated its potential in neural recording applications. In this paper, an analytical, training-free CS recovery method, termed group weighted analysis {{\\ell}1} -minimization (GWALM), is proposed for wireless neural recording. Approach. The GWALM method consists of three parts: (1) the analysis model is adopted to enforce sparsity of the neural signals, therefore overcoming the drawbacks of conventional synthesis models and enhancing the recovery performance. (2) A multi-fractional-order difference matrix is constructed as the analysis operator, thus avoiding the dictionary learning procedure and reducing the need for previously acquired data and computational complexities. (3) By exploiting the statistical properties of the analysis coefficients, a group weighting approach is developed to enhance the performance of analysis {{\\ell}1} -minimization. Main results. Experimental results on synthetic and real datasets reveal that the proposed approach outperforms state-of-the-art CS-based methods in terms of both spike recovery quality and classification accuracy. Significance. Energy and area efficiency of the GWALM make it an ideal candidate for resource-constrained, large scale wireless neural recording applications. The training-free feature of the GWALM further improves its robustness to spike shape variation, thus making it more practical for long term wireless neural recording.

Training-free compressed sensing for wireless neural recording using analysis model and group weighted [Formula: see text]-minimization.

PubMed

Sun, Biao; Zhao, Wenfeng; Zhu, Xinshan

2017-06-01

Data compression is crucial for resource-constrained wireless neural recording applications with limited data bandwidth, and compressed sensing (CS) theory has successfully demonstrated its potential in neural recording applications. In this paper, an analytical, training-free CS recovery method, termed group weighted analysis [Formula: see text]-minimization (GWALM), is proposed for wireless neural recording. The GWALM method consists of three parts: (1) the analysis model is adopted to enforce sparsity of the neural signals, therefore overcoming the drawbacks of conventional synthesis models and enhancing the recovery performance. (2) A multi-fractional-order difference matrix is constructed as the analysis operator, thus avoiding the dictionary learning procedure and reducing the need for previously acquired data and computational complexities. (3) By exploiting the statistical properties of the analysis coefficients, a group weighting approach is developed to enhance the performance of analysis [Formula: see text]-minimization. Experimental results on synthetic and real datasets reveal that the proposed approach outperforms state-of-the-art CS-based methods in terms of both spike recovery quality and classification accuracy. Energy and area efficiency of the GWALM make it an ideal candidate for resource-constrained, large scale wireless neural recording applications. The training-free feature of the GWALM further improves its robustness to spike shape variation, thus making it more practical for long term wireless neural recording.

Discrete kinetic models from funneled energy landscape simulations.

PubMed

Schafer, Nicholas P; Hoffman, Ryan M B; Burger, Anat; Craig, Patricio O; Komives, Elizabeth A; Wolynes, Peter G

2012-01-01

A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK). In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an "inside-out", nucleation-propagation like character.

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.

Parallel Harmony Search Based Distributed Energy Resource Optimization

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

Ceylan, Oguzhan; Liu, Guodong; Tomsovic, Kevin

2015-01-01

This paper presents a harmony search based parallel optimization algorithm to minimize voltage deviations in three phase unbalanced electrical distribution systems and to maximize active power outputs of distributed energy resources (DR). The main contribution is to reduce the adverse impacts on voltage profile during a day as photovoltaics (PVs) output or electrical vehicles (EVs) charging changes throughout a day. The IEEE 123- bus distribution test system is modified by adding DRs and EVs under different load profiles. The simulation results show that by using parallel computing techniques, heuristic methods may be used as an alternative optimization tool in electricalmore » power distribution systems operation.« less

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.

Energy-saving management modelling and optimization for lead-acid battery formation process

NASA Astrophysics Data System (ADS)

Wang, T.; Chen, Z.; Xu, J. Y.; Wang, F. Y.; Liu, H. M.

2017-11-01

In this context, a typical lead-acid battery producing process is introduced. Based on the formation process, an efficiency management method is proposed. An optimization model with the objective to minimize the formation electricity cost in a single period is established. This optimization model considers several related constraints, together with two influencing factors including the transformation efficiency of IGBT charge-and-discharge machine and the time-of-use price. An example simulation is shown using PSO algorithm to solve this mathematic model, and the proposed optimization strategy is proved to be effective and learnable for energy-saving and efficiency optimization in battery producing industries.

Gaseous fuel reactors for power systems

NASA Technical Reports Server (NTRS)

Kendall, J. S.; Rodgers, R. J.

1977-01-01

Gaseous-fuel nuclear reactors have significant advantages as energy sources for closed-cycle power systems. The advantages arise from the removal of temperature limits associated with conventional reactor fuel elements, the wide variety of methods of extracting energy from fissioning gases, and inherent low fissile and fission product in-core inventory due to continuous fuel reprocessing. Example power cycles and their general performance characteristics are discussed. Efficiencies of gaseous fuel reactor systems are shown to be high with resulting minimal environmental effects. A technical overview of the NASA-funded research program in gaseous fuel reactors is described and results of recent tests of uranium hexafluoride (UF6)-fueled critical assemblies are presented.

Optimal Rate Schedules with Data Sharing in Energy Harvesting Communication Systems.

PubMed

Wu, Weiwei; Li, Huafan; Shan, Feng; Zhao, Yingchao

2017-12-20

Despite the abundant research on energy-efficient rate scheduling polices in energy harvesting communication systems, few works have exploited data sharing among multiple applications to further enhance the energy utilization efficiency, considering that the harvested energy from environments is limited and unstable. In this paper, to overcome the energy shortage of wireless devices at transmitting data to a platform running multiple applications/requesters, we design rate scheduling policies to respond to data requests as soon as possible by encouraging data sharing among data requests and reducing the redundancy. We formulate the problem as a transmission completion time minimization problem under constraints of dynamical data requests and energy arrivals. We develop offline and online algorithms to solve this problem. For the offline setting, we discover the relationship between two problems: the completion time minimization problem and the energy consumption minimization problem with a given completion time. We first derive the optimal algorithm for the min-energy problem and then adopt it as a building block to compute the optimal solution for the min-completion-time problem. For the online setting without future information, we develop an event-driven online algorithm to complete the transmission as soon as possible. Simulation results validate the efficiency of the proposed algorithm.

Optimal Rate Schedules with Data Sharing in Energy Harvesting Communication Systems

PubMed Central

Wu, Weiwei; Li, Huafan; Shan, Feng; Zhao, Yingchao

2017-01-01

Despite the abundant research on energy-efficient rate scheduling polices in energy harvesting communication systems, few works have exploited data sharing among multiple applications to further enhance the energy utilization efficiency, considering that the harvested energy from environments is limited and unstable. In this paper, to overcome the energy shortage of wireless devices at transmitting data to a platform running multiple applications/requesters, we design rate scheduling policies to respond to data requests as soon as possible by encouraging data sharing among data requests and reducing the redundancy. We formulate the problem as a transmission completion time minimization problem under constraints of dynamical data requests and energy arrivals. We develop offline and online algorithms to solve this problem. For the offline setting, we discover the relationship between two problems: the completion time minimization problem and the energy consumption minimization problem with a given completion time. We first derive the optimal algorithm for the min-energy problem and then adopt it as a building block to compute the optimal solution for the min-completion-time problem. For the online setting without future information, we develop an event-driven online algorithm to complete the transmission as soon as possible. Simulation results validate the efficiency of the proposed algorithm. PMID:29261135

Cost minimization in a full-scale conventional wastewater treatment plant: associated costs of biological energy consumption versus sludge production.

PubMed

Sid, S; Volant, A; Lesage, G; Heran, M

2017-11-01

Energy consumption and sludge production minimization represent rising challenges for wastewater treatment plants (WWTPs). The goal of this study is to investigate how energy is consumed throughout the whole plant and how operating conditions affect this energy demand. A WWTP based on the activated sludge process was selected as a case study. Simulations were performed using a pre-compiled model implemented in GPS-X simulation software. Model validation was carried out by comparing experimental and modeling data of the dynamic behavior of the mixed liquor suspended solids (MLSS) concentration and nitrogen compounds concentration, energy consumption for aeration, mixing and sludge treatment and annual sludge production over a three year exercise. In this plant, the energy required for bioreactor aeration was calculated at approximately 44% of the total energy demand. A cost optimization strategy was applied by varying the MLSS concentrations (from 1 to 8 gTSS/L) while recording energy consumption, sludge production and effluent quality. An increase of MLSS led to an increase of the oxygen requirement for biomass aeration, but it also reduced total sludge production. Results permit identification of a key MLSS concentration allowing identification of the best compromise between levels of treatment required, biological energy demand and sludge production while minimizing the overall costs.

Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction

DOE PAGES

Dama, James F.; Hocky, Glen M.; Sun, Rui; ...

2015-11-03

Metadynamics is an enhanced sampling method designed to flatten free energy surfaces uniformly. However, the highest-energy regions are often irrelevant to study and dangerous to explore because systems often respond irreversibly in unforeseen ways in response to driving forces in these regions, spoiling the sampling. Introducing an on-the-fly domain restriction allows metadynamics to flatten only up to a specified energy level and no further, improving efficiency and safety while decreasing the pressure on practitioners to design collective variables that are robust to otherwise irrelevant high energy driving. Here this paper describes a new method that achieves this using sequential on-the-flymore » estimation of energy wells and redefinition of the metadynamics hill shape, termed metabasin metadynamics. The energy level may be defined a priori or relative to unknown barrier energies estimated on the fly. Altering only the hill ensures that the method is compatible with many other advances in metadynamics methodology. The hill shape has a natural interpretation in terms of multiscale dynamics and the computational overhead in simulation is minimal when studying systems of any reasonable size, for instance proteins or other macromolecules. Ultimately, three example applications show that the formula is accurate and robust to complex dynamics, making metadynamics significantly more forgiving with respect to CV quality and thus more feasible to apply to the most challenging biomolecular systems.« less

Adapting sustainable low-carbon techologies to reduce carbon dioxide emissions from coal-fired power plants in China

NASA Astrophysics Data System (ADS)

Kuo, Peter Shyr-Jye

1997-09-01

The scientific community is deeply concerned about the effect of greenhouse-gases (GHGs) on global climate change. A major climate shift can result in tragic destruction to our world. Carbon dioxide (COsb2) emissions from coal-fired power plants are major anthropogenic sources that contribute to potential global warming. The People's Republic of China, with its rapidly growing economy and heavy dependence on coal-fired power plants for electricity, faces increasingly serious environmental challenges. This research project seeks to develop viable methodologies for reducing the potential global warming effects and serious air pollution arising from excessive coal burning. China serves as a case study for this research project. Major resolution strategies are developed through intensive literature reviews to identify sustainable technologies that can minimize adverse environmental impacts while meeting China's economic needs. The research thereby contributes technological knowledge to the field of Applied Sciences. The research also integrates modern power generation technologies with China's current and future energy requirements. With these objectives in mind, this project examines how China's environmental issues are related to China's power generation methods. This study then makes strategic recommendations that emphasize low-carbon technologies as sustainable energy generating options to be implemented in China. These low-carbon technologies consist of three options: (1) using cleaner fuels converted from China's plentiful domestic coal resources; (2) applying high-efficiency gas turbine systems for power generation; and (3) integrating coal gasification processes with energy saving combined cycle gas turbine systems. Each method can perform independently, but a combined strategy can achieve the greatest COsb2 reductions. To minimize economic impacts caused by technological changes, this study also addresses additional alternatives that can be implemented in parallel with the proposed technologies. Principal options include promoting wind, solar and biogas as alternative energies; encouraging reforestation; using economic incentives to change energy policies; and gradually replacing obsolete facilities with new power plants. This study finds that the limited capacity and associated costs of alternative energies are the main factors that prevent competition with coal-based energy in China today.

Merriam's kangaroo rats (Dipodomys merriami) voluntarily select temperatures that conserve energy rather than water.

PubMed

Banta, Marilyn R

2003-01-01

Desert endotherms such as Merriam's kangaroo rat (Dipodomys merriami) use both behavioral and physiological means to conserve energy and water. The energy and water needs of kangaroo rats are affected by their thermal environment. Animals that choose temperatures within their thermoneutral zone (TNZ) minimize energy expenditure but may impair water balance because the ratio of water loss to water gain is high. At temperatures below the TNZ, water balance may be improved because animals generate more oxidative water and reduce evaporative water loss; however, they must also increase energy expenditure to maintain a normal body temperature. Hence, it is not possible for kangaroo rats to choose thermal environments that simultaneously minimize energy expenditure and increase water conservation. I used a thermal gradient to test whether water stress, energy stress, simultaneous water and energy stress, or no water/energy stress affected the thermal environment selected by D. merriami. During the night (i.e., active phase), animals in all four treatments chose temperatures near the bottom of their TNZ. During the day (i.e., inactive phase), animals in all four treatments settled at temperatures near the top of their TNZ. Thus, kangaroo rats chose thermal environments that minimized energy requirements, not water requirements. Because kangaroo rats have evolved high water use efficiency, energy conservation may be more important than water conservation to the fitness of extant kangaroo rats.

University of Maryland Energy Research Center |

Science.gov Websites

ENERGY MICRO POWER SYSTEMS ENERGY EFFICIENCY SMART GRID POWER ELECTRONICS RENEWABLE ENERGY NUCLEAR ENERGY most efficient use of our natural resources while minimizing environmental impacts and our dependence

Effects of voltage unbalance and system harmonics on the performance of doubly fed induction wind generators

NASA Astrophysics Data System (ADS)

Kiani, Morgan Mozhgan

Inherent difficulties in management of electric power in the presence of an increasing demand for more energy, non-conventional loads such as digital appliances, and non-sustainable imported fossil fuels has initiated a multi-folded effort by many countries to restructure the way electric energy is generated, dispatched, and consumed. Smart power grid is the manifestation of many technologies that would eventually transforms the existing power grid into a more flexible, fault resilient, and intelligent system. Integration of distributed renewable energy sources plays a central role in successful implementation of this transformation. Among the renewable options, wind energy harvesting offers superior engineering and economical incentives with minimal environmental impacts. Doubly fed induction generators (DFIG) have turned into a serious contender for wind energy generators due to their flexibility in control of active and reactive power with minimal silicon loss. Significant presence of voltage unbalance and system harmonics in finite inertia transmission lines can potentially undermine the reliability of these wind generators. The present dissertation has investigated the impacts of system unbalances and harmonics on the performance of the DFIG. Our investigation indicates that these effects can result in an undesirable undulation in the rotor shaft which can potentially invoke mechanical resonance, thereby causing catastrophic damages to the installations and the power grid. In order to remedy the above issue, a control solution for real time monitoring of the system unbalance and optimal excitation of the three phase rotor currents in a DFIG is offered. The optimal rotor currents will create appropriate components of the magneto-motive force in the airgap that will actively compensate the undesirable magnetic field originated by the stator windings. Due to the iterative nature of the optimization procedure, field reconstruction method has been incorporated. Field reconstruction method provides high precision results at a considerably faster pace as compared to finite element method. Our results indicate that by just-in-time detection of the system unbalance and employment of the optimal rotor currents damaging torque pulsation can be effectively eliminated. The side effects of the proposed method in changing the core, copper, and silicon losses are minor and well justified when reliability of the wind generation units are considered.

AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanics.

PubMed

Labbé, Céline M; Pencheva, Tania; Jereva, Dessislava; Desvillechabrol, Dimitri; Becot, Jérôme; Villoutreix, Bruno O; Pajeva, Ilza; Miteva, Maria A

2017-07-03

AMMOS2 is an interactive web server for efficient computational refinement of protein-small organic molecule complexes. The AMMOS2 protocol employs atomic-level energy minimization of a large number of experimental or modeled protein-ligand complexes. The web server is based on the previously developed standalone software AMMOS (Automatic Molecular Mechanics Optimization for in silico Screening). AMMOS utilizes the physics-based force field AMMP sp4 and performs optimization of protein-ligand interactions at five levels of flexibility of the protein receptor. The new version 2 of AMMOS implemented in the AMMOS2 web server allows the users to include explicit water molecules and individual metal ions in the protein-ligand complexes during minimization. The web server provides comprehensive analysis of computed energies and interactive visualization of refined protein-ligand complexes. The ligands are ranked by the minimized binding energies allowing the users to perform additional analysis for drug discovery or chemical biology projects. The web server has been extensively tested on 21 diverse protein-ligand complexes. AMMOS2 minimization shows consistent improvement over the initial complex structures in terms of minimized protein-ligand binding energies and water positions optimization. The AMMOS2 web server is freely available without any registration requirement at the URL: http://drugmod.rpbs.univ-paris-diderot.fr/ammosHome.php. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

AMMOS2: a web server for protein–ligand–water complexes refinement via molecular mechanics

PubMed Central

Labbé, Céline M.; Pencheva, Tania; Jereva, Dessislava; Desvillechabrol, Dimitri; Becot, Jérôme; Villoutreix, Bruno O.; Pajeva, Ilza

2017-01-01

Abstract AMMOS2 is an interactive web server for efficient computational refinement of protein–small organic molecule complexes. The AMMOS2 protocol employs atomic-level energy minimization of a large number of experimental or modeled protein–ligand complexes. The web server is based on the previously developed standalone software AMMOS (Automatic Molecular Mechanics Optimization for in silico Screening). AMMOS utilizes the physics-based force field AMMP sp4 and performs optimization of protein–ligand interactions at five levels of flexibility of the protein receptor. The new version 2 of AMMOS implemented in the AMMOS2 web server allows the users to include explicit water molecules and individual metal ions in the protein–ligand complexes during minimization. The web server provides comprehensive analysis of computed energies and interactive visualization of refined protein–ligand complexes. The ligands are ranked by the minimized binding energies allowing the users to perform additional analysis for drug discovery or chemical biology projects. The web server has been extensively tested on 21 diverse protein–ligand complexes. AMMOS2 minimization shows consistent improvement over the initial complex structures in terms of minimized protein–ligand binding energies and water positions optimization. The AMMOS2 web server is freely available without any registration requirement at the URL: http://drugmod.rpbs.univ-paris-diderot.fr/ammosHome.php. PMID:28486703

Avionics system design for high energy fields: A guide for the designer and airworthiness specialist

NASA Technical Reports Server (NTRS)

Mcconnell, Roger A.

1987-01-01

Because of the significant differences in transient susceptibility, the use of digital electronics in flight critical systems, and the reduced shielding effects of composite materials, there is a definite need to define pracitices which will minimize electromagnetic susceptibility, to investigate the operational environment, and to develop appropriate testing methods for flight critical systems. The design practices which will lead to reduced electromagnetic susceptibility of avionics systems in high energy fields is described. The levels of emission that can be anticipated from generic digital devices. It is assumed that as data processing equipment becomes an ever larger part of the avionics package, the construction methods of the data processing industry will increasingly carry over into aircraft. In Appendix 1 tentative revisions to RTCA DO-160B, Environmental Conditions and Test Procedures for Airborne Equipment, are presented. These revisions are intended to safeguard flight critical systems from the effects of high energy electromagnetic fields. A very extensive and useful bibliography on both electromagnetic compatibility and avionics issues is included.

An Evaluation of Unit and ½ Mass Correction Approaches as a Means of Minimizing the False Positives Produced by M+2 species in US EPA Method 200.8 using ICP-MS

EPA Science Inventory

Rare earth elements (REE) and certain alkaline earths can produce M+2 interferences in ICP-MS because they have sufficiently low second ionization energies. Four REEs (150Sm, 150Nd, 156Gd and 156Dy) produce false positives on 75As and 78Se and 132Ba can produce a false positive ...

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.

Model selection and constraints from holographic dark energy scenarios

NASA Astrophysics Data System (ADS)

Akhlaghi, I. A.; Malekjani, M.; Basilakos, S.; Haghi, H.

2018-07-01

In this study, we combine the expansion and the growth data in order to investigate the ability of the three most popular holographic dark energy models, namely event future horizon, Ricci scale, and Granda-Oliveros IR cutoffs, to fit the data. Using a standard χ2 minimization method, we place tight constraints on the free parameters of the models. Based on the values of the Akaike and Bayesian information criteria, we find that two out of three holographic dark energy models are disfavoured by the data, because they predict a non-negligible amount of fractional dark energy density at early enough times. Although the growth rate data are relatively consistent with the holographic dark energy models which are based on Ricci scale and Granda-Oliveros IR cutoffs, the combined analysis provides strong indications against these models. Finally, we find that the model for which the holographic dark energy is related with the future horizon is consistent with the combined observational data.

Beam-energy-spread minimization using cell-timing optimization

NASA Astrophysics Data System (ADS)

Rose, C. R.; Ekdahl, C.; Schulze, M.

2012-04-01

Beam energy spread, and related beam motion, increase the difficulty in tuning for multipulse radiographic experiments at the dual-axis radiographic hydrodynamic test facility’s axis-II linear induction accelerator (LIA). In this article, we describe an optimization method to reduce the energy spread by adjusting the timing of the cell voltages (both unloaded and loaded), either advancing or retarding, such that the injector voltage and summed cell voltages in the LIA result in a flatter energy profile. We developed a nonlinear optimization routine which accepts as inputs the 74 cell-voltage, injector voltage, and beam current waveforms. It optimizes cell timing per user-selected groups of cells and outputs timing adjustments, one for each of the selected groups. To verify the theory, we acquired and present data for both unloaded and loaded cell-timing optimizations. For the unloaded cells, the preoptimization baseline energy spread was reduced by 34% and 31% for two shots as compared to baseline. For the loaded-cell case, the measured energy spread was reduced by 49% compared to baseline.

Evaporation from a small prairie wetland in the Cottonwood Lake Area, North Dakota - An energy-budget study

USGS Publications Warehouse

Parkhurst, R.S.; Winter, T.C.; Rosenberry, D.O.; Sturrock, A.M.

1998-01-01

Evaporation from Wetland Pl in the Cottonwood Lake area of North Dakota, USA was determined by the energy-budget method for 1982-85 and 1987. Evaporation rates were as high as 0.672 cm day-1. Incoming solar radiation, incoming atmospheric radiation, and long-wave radiation emitted from the water body are the largest energy fluxes to and from the wetland. Because of the small heat storage of the water body, evaporation rates closely track solar radiation on short time scales. The effect of advected energy related to precipitation is small because the water quickly heats up by solar radiation following precipitation. Advected energy related to ground water is minimal because ground-water fluxes are small and groundwater temperature is only about 7 ??C. Energy flux related to sediment heating and thermal storage in the sediments, which might be expected to be large because the water is clear and shallow, affects evaporation rates by less than 5 percent.

Clever eye algorithm for target detection of remote sensing imagery

NASA Astrophysics Data System (ADS)

Geng, Xiurui; Ji, Luyan; Sun, Kang

2016-04-01

Target detection algorithms for hyperspectral remote sensing imagery, such as the two most commonly used remote sensing detection algorithms, the constrained energy minimization (CEM) and matched filter (MF), can usually be attributed to the inner product between a weight filter (or detector) and a pixel vector. CEM and MF have the same expression except that MF requires data centralization first. However, this difference leads to a difference in the target detection results. That is to say, the selection of the data origin could directly affect the performance of the detector. Therefore, does there exist another data origin other than the zero and mean-vector points for a better target detection performance? This is a very meaningful issue in the field of target detection, but it has not been paid enough attention yet. In this study, we propose a novel objective function by introducing the data origin as another variable, and the solution of the function is corresponding to the data origin with the minimal output energy. The process of finding the optimal solution can be vividly regarded as a clever eye automatically searching the best observing position and direction in the feature space, which corresponds to the largest separation between the target and background. Therefore, this new algorithm is referred to as the clever eye algorithm (CE). Based on the Sherman-Morrison formula and the gradient ascent method, CE could derive the optimal target detection result in terms of energy. Experiments with both synthetic and real hyperspectral data have verified the effectiveness of our method.

Effects of tools inserted through snake-like surgical manipulators.

PubMed

Murphy, Ryan J; Otake, Yoshito; Wolfe, Kevin C; Taylor, Russell H; Armand, Mehran

2014-01-01

Snake-like manipulators with a large, open lumen can offer improved treatment alternatives for minimally-and less-invasive surgeries. In these procedures, surgeons use the manipulator to introduce and control flexible tools in the surgical environment. This paper describes a predictive algorithm for estimating manipulator configuration given tip position for nonconstant curvature, cable-driven manipulators using energy minimization. During experimental bending of the manipulator with and without a tool inserted in its lumen, images were recorded from an overhead camera in conjunction with actuation cable tension and length. To investigate the accuracy, the estimated manipulator configuration from the model and the ground-truth configuration measured from the image were compared. Additional analysis focused on the response differences for the manipulator with and without a tool inserted through the lumen. Results indicate that the energy minimization model predicts manipulator configuration with an error of 0.24 ± 0.22mm without tools in the lumen and 0.24 ± 0.19mm with tools in the lumen (no significant difference, p = 0.81). Moreover, tools did not introduce noticeable perturbations in the manipulator trajectory; however, there was an increase in requisite force required to reach a configuration. These results support the use of the proposed estimation method for calculating the shape of the manipulator with an tool inserted in its lumen when an accuracy range of at least 1mm is required.

Effective Techniques for Augmenting Heat Transfer: An Application of Entropy Generation Minimization Principles.

DTIC Science & Technology

1980-12-01

augmentation techniques, entropy generation, irreversibility, exergy . 20. ABSTRACT (Continue on rovers. side If necessary and Identify by block number...35 3.5 Internally finned tubes ...... ................. .. 37 3.6 Internally roughened tubes ..... ............... . 41 3.7 Other heat transfer...irreversibility and entropy generation as fundamental criterion for evaluating and, eventually, minimizing the waste of usable energy ( exergy ) in energy

High energy XeBr electric discharge laser

DOEpatents

Sze, Robert C.; Scott, Peter B.

1981-01-01

A high energy XeBr laser for producing coherent radiation at 282 nm. The XeBr laser utilizes an electric discharge as the excitation source to minimize formation of molecular ions thereby minimizing absorption of laser radiation by the active medium. Additionally, HBr is used as the halogen donor which undergoes harpooning reactions with Xe.sub.M * to form XeBr*.

High energy XeBr electric discharge laser

DOEpatents

Sze, R.C.; Scott, P.B.

A high energy XeBr laser for producing coherent radiation at 282 nm is disclosed. The XeBr laser utilizes an electric discharge as the excitation source to minimize formation of molecular ions thereby minimizing absorption of laser radiation by the active medium. Additionally, HBr, is used as the halogen donor which undergoes harpooning reactions with Xe/sub M/ to form XeBr.

Ultrasonic-based membrane aided sample preparation of urine proteomes.

PubMed

Jesus, Jemmyson Romário; Santos, Hugo M; López-Fernández, H; Lodeiro, Carlos; Arruda, Marco Aurélio Zezzi; Capelo, J L

2018-02-01

A new ultrafast ultrasonic-based method for shotgun proteomics as well as label-free protein quantification in urine samples is developed. The method first separates the urine proteins using nitrocellulose-based membranes and then proteins are in-membrane digested using trypsin. The enzymatic digestion process is accelerated from overnight to four minutes using a sonoreactor ultrasonic device. Overall, the sample treatment pipeline comprising protein separation, digestion and identification is done in just 3h. The process is assessed using urine of healthy volunteers. The method shows that male can be differentiated from female using the protein content of urine in a fast, easy and straightforward way. 232 and 226 proteins are identified in urine of male and female, respectively. From this, 162 are common to both genders, whilst 70 are unique to male and 64 to female. From the 162 common proteins, 13 are present at levels statistically different (p < 0.05). The method matches the analytical minimalism concept as outlined by Halls, as each stage of this analysis is evaluated to minimize the time, cost, sample requirement, reagent consumption, energy requirements and production of waste products. Copyright © 2017 Elsevier B.V. All rights reserved.

Direction selective structural-acoustic coupled radiator

NASA Astrophysics Data System (ADS)

Seo, Hee-Seon; Kim, Yang-Hann

2005-04-01

This paper presents a method of designing a structural-acoustic coupled radiator that can emit sound in the desired direction. The structural-acoustic coupled system is consisted of acoustic spaces and wall. The wall composes two plates and an opening, and the wall separates one space that is highly reverberant and the other that is unbounded without any reflection. An equation is developed that predicts energy distribution and energy flow in the two spaces separated by the wall, and its computational examples are presented including near field acoustic characteristics. To design the directional coupled radiator, Pareto optimization method is adapted. An objective is selected to maximize radiation power on a main axis and minimize a side lobe level and a subjective is selected direction of the main axis and dimensions of the walls geometry. Pressure and intensity distribution of the designed radiator is also presented.

Testing Method of Degrading Heavy Oil Pollution by Microorganisms

NASA Astrophysics Data System (ADS)

Wu, Qi; Zhao, Lin; Ma, Aijin

2018-01-01

With the development of human society, we are more and more relying on the petrochemical energy. The use of petrochemical energy not only brings us great convenience, but is also accompanied by a series of environmental pollution problems, especially oil pollution. Since it is impractical to restore all pollution problems, the proper use of some remedial measures, under the guidance of functional orientation, may be sufficient to minimize the risk of persistent and diffusing pollutants. In recent years, bioremediation technology has been gradually developed into a promising stage and has played a crucial role in the degradation of heavy oil pollution. Specially, microbes in the degradation of heavy oil have made a great contribution. This paper mainly summarizes the different kinds of microorganisms for degrading heavy oil and the detection method for degradation efficiency of heavy oil pollution.

Water-food-energy nexus index: analysis of water-energy-food nexus of crop's production system applying the indicators approach

NASA Astrophysics Data System (ADS)

El-Gafy, Inas

2017-10-01

Analysis the water-food-energy nexus is the first step to assess the decision maker in developing and evaluating national strategies that take into account the nexus. The main objective of the current research is providing a method for the decision makers to analysis the water-food-energy nexus of the crop production system at the national level and carrying out a quantitative assessment of it. Through the proposed method, indicators considering the water and energy consumption, mass productivity, and economic productivity were suggested. Based on these indicators a water-food-energy nexus index (WFENI) was performed. The study showed that the calculated WFENI of the Egyptian summer crops have scores that range from 0.21 to 0.79. Comparing to onion (the highest scoring WFENI,i.e., the best score), rice has the lowest WFENI among the summer food crops. Analysis of the water-food-energy nexus of forty-two Egyptian crops in year 2010 was caried out (energy consumed for irrigation represent 7.4% of the total energy footprint). WFENI can be applied to developed strategies for the optimal cropping pattern that minimizing the water and energy consumption and maximizing their productivity. It can be applied as a holistic tool to evaluate the progress in the water and agricultural national strategies. Moreover, WFENI could be applied yearly to evaluate the performance of the water-food-energy nexus managmant.

Acoustic transducer apparatus with reduced thermal conduction

NASA Technical Reports Server (NTRS)

Lierke, Ernst G. (Inventor); Leung, Emily W. (Inventor); Bhat, Balakrishna T. (Inventor)

1990-01-01

A horn is described for transmitting sound from a transducer to a heated chamber containing an object which is levitated by acoustic energy while it is heated to a molten state, which minimizes heat transfer to thereby minimize heating of the transducer, minimize temperature variation in the chamber, and minimize loss of heat from the chamber. The forward portion of the horn, which is the portion closest to the chamber, has holes that reduce its cross-sectional area to minimize the conduction of heat along the length of the horn, with the entire front portion of the horn being rigid and having an even front face to efficiently transfer high frequency acoustic energy to fluid in the chamber. In one arrangement, the horn has numerous rows of holes extending perpendicular to the length of horn, with alternate rows extending perpendicular to one another to form a sinuous path for the conduction of heat along the length of the horn.

Investigation of binding features: effects on the interaction between CYP2A6 and inhibitors.

PubMed

Ai, Chunzhi; Li, Yan; Wang, Yonghua; Li, Wei; Dong, Peipei; Ge, Guangbo; Yang, Ling

2010-07-15

A computational investigation has been carried out on CYP2A6 and its naphthalene inhibitors to explore the crucial molecular features contributing to binding specificity. The molecular bioactive orientations were obtained by docking (FlexX) these compounds into the active site of the enzyme. And the density functional theory method was further used to optimize the molecular structures with the subsequent analysis of molecular lipophilic potential (MLP) and molecular electrostatic potential (MEP). The minimal MLPs, minimal MEPs, and the band gap energies (the energy difference between the highest occupied molecular orbital and lowest unoccupied molecular orbital) showed high correlations with the inhibition activities (pIC(50)s), illustrating their significant roles in driving the inhibitor to adopt an appropriate bioactive conformation oriented in the active site of CYP2A6 enzyme. The differences in MLPs, MEPs, and the orbital energies have been identified as key features in determining the binding specificity of this series of compounds to CYP2A6 and the consequent inhibitory effects. In addition, the combinational use of the docking, MLP and MEP analysis is also demonstrated as a good attempt to gain an insight into the interaction between CYP2A6 and its inhibitors. Copyright 2010 Wiley Periodicals, Inc.

Minimal Model of Quantum Kinetic Clusters for the Energy-Transfer Network of a Light-Harvesting Protein Complex.

PubMed

Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul

2015-04-02

The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.

Simultaneous Tumor Segmentation, Image Restoration, and Blur Kernel Estimation in PET Using Multiple Regularizations

PubMed Central

Li, Laquan; Wang, Jian; Lu, Wei; Tan, Shan

2016-01-01

Accurate tumor segmentation from PET images is crucial in many radiation oncology applications. Among others, partial volume effect (PVE) is recognized as one of the most important factors degrading imaging quality and segmentation accuracy in PET. Taking into account that image restoration and tumor segmentation are tightly coupled and can promote each other, we proposed a variational method to solve both problems simultaneously in this study. The proposed method integrated total variation (TV) semi-blind de-convolution and Mumford-Shah segmentation with multiple regularizations. Unlike many existing energy minimization methods using either TV or L2 regularization, the proposed method employed TV regularization over tumor edges to preserve edge information, and L2 regularization inside tumor regions to preserve the smooth change of the metabolic uptake in a PET image. The blur kernel was modeled as anisotropic Gaussian to address the resolution difference in transverse and axial directions commonly seen in a clinic PET scanner. The energy functional was rephrased using the Γ-convergence approximation and was iteratively optimized using the alternating minimization (AM) algorithm. The performance of the proposed method was validated on a physical phantom and two clinic datasets with non-Hodgkin’s lymphoma and esophageal cancer, respectively. Experimental results demonstrated that the proposed method had high performance for simultaneous image restoration, tumor segmentation and scanner blur kernel estimation. Particularly, the recovery coefficients (RC) of the restored images of the proposed method in the phantom study were close to 1, indicating an efficient recovery of the original blurred images; for segmentation the proposed method achieved average dice similarity indexes (DSIs) of 0.79 and 0.80 for two clinic datasets, respectively; and the relative errors of the estimated blur kernel widths were less than 19% in the transversal direction and 7% in the axial direction. PMID:28603407

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

NSTec Environmental Management

This report summarizes the waste minimization efforts undertaken by National Security Technologies, LLC (NSTec), for the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office (NNSA/NSO), during calendar year (CY) 2007. This report was developed in accordance with the requirements of the Nevada Test Site (NTS) Resource Conservation and Recovery Act (RCRA) Permit (number NEV HW0021), and as clarified in a letter dated April 21, 1995, from Paul Liebendorfer of the Nevada Division of Environmental Protection to Donald Elle of the U.S. Department of Energy, Nevada Operations Office. The NNSA/NSO Pollution Prevention (P2) Program establishes a process tomore » reduce the volume and toxicity of waste generated by the NNSA/NSO and ensures that proposed methods of treatment, storage, and/or disposal of waste minimize potential threats to human health and the environment. The following information provides an overview of the P2 Program, major P2 accomplishments during the reporting year, a comparison of the current year waste generation to prior years, and a description of efforts undertaken during the year to reduce the volume and toxicity of waste generated by the NNSA/NSO.« less

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

NSTec Environmental Restoration

This report summarizes the waste minimization efforts undertaken by National Security Technologies, LLC, for the U. S. Department of Energy, National Nuclear Security Administration Nevada Site Office (NNSA/NSO), during calendar year 2009. This report was developed in accordance with the requirements of the Nevada Test Site Resource Conservation and Recovery Act Permit (No. NEV HW0021), and as clarified in a letter dated April 21, 1995, from Paul Liebendorfer of the Nevada Division of Environmental Protection to Donald Elle of the U.S. Department of Energy, Nevada Operations Office. The NNSA/NSO Pollution Prevention (P2) Program establishes a process to reduce the volumemore » and toxicity of waste generated by NNSA/NSO activities and ensures that proposed methods of treatment, storage, and/or disposal of waste minimize potential threats to human health and the environment. The following information provides an overview of the P2 Program, major P2 accomplishments during the reporting year, a comparison of the current year waste generation to prior years, and a description of efforts undertaken during the year to reduce the volume and toxicity of waste generated by NNSA/NSO.« less

New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

DOE PAGES

Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; ...

2015-12-01

In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, andmore » prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.« less

Recovery Act: Energy Efficiency of Data Networks through Rate Adaptation (EEDNRA) - Final Technical Report

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

Matthew Andrews; Spyridon Antonakopoulos; Steve Fortune

2011-07-12

This Concept Definition Study focused on developing a scientific understanding of methods to reduce energy consumption in data networks using rate adaptation. Rate adaptation is a collection of techniques that reduce energy consumption when traffic is light, and only require full energy when traffic is at full provisioned capacity. Rate adaptation is a very promising technique for saving energy: modern data networks are typically operated at average rates well below capacity, but network equipment has not yet been designed to incorporate rate adaptation. The Study concerns packet-switching equipment, routers and switches; such equipment forms the backbone of the modern Internet.more » The focus of the study is on algorithms and protocols that can be implemented in software or firmware to exploit hardware power-control mechanisms. Hardware power-control mechanisms are widely used in the computer industry, and are beginning to be available for networking equipment as well. Network equipment has different performance requirements than computer equipment because of the very fast rate of packet arrival; hence novel power-control algorithms are required for networking. This study resulted in five published papers, one internal report, and two patent applications, documented below. The specific technical accomplishments are the following: • A model for the power consumption of switching equipment used in service-provider telecommunication networks as a function of operating state, and measured power-consumption values for typical current equipment. • An algorithm for use in a router that adapts packet processing rate and hence power consumption to traffic load while maintaining performance guarantees on delay and throughput. • An algorithm that performs network-wide traffic routing with the objective of minimizing energy consumption, assuming that routers have less-than-ideal rate adaptivity. • An estimate of the potential energy savings in service-provider networks using feasibly-implementable rate adaptivity. • A buffer-management algorithm that is designed to reduce the size of router buffers, and hence energy consumed. • A packet-scheduling algorithm designed to minimize packet-processing energy requirements. Additional research is recommended in at least two areas: further exploration of rate-adaptation in network switching equipment, including incorporation of rate-adaptation in actual hardware, allowing experimentation in operational networks; and development of control protocols that allow parts of networks to be shut down while minimizing disruption to traffic flow in the network. The research is an integral part of a large effort within Bell Laboratories, Alcatel-Lucent, aimed at dramatic improvements in the energy efficiency of telecommunication networks. This Study did not explicitly consider any commercialization opportunities.« less

Dual-energy contrast enhanced digital breast tomosynthesis: concept, method, and evaluation on phantoms

NASA Astrophysics Data System (ADS)

Puong, Sylvie; Patoureaux, Fanny; Iordache, Razvan; Bouchevreau, Xavier; Muller, Serge

2007-03-01

In this paper, we present the development of dual-energy Contrast-Enhanced Digital Breast Tomosynthesis (CEDBT). A method to produce background clutter-free slices from a set of low and high-energy projections is introduced, along with a scheme for the determination of the optimal low and high-energy techniques. Our approach consists of a dual-energy recombination of the projections, with an algorithm that has proven its performance in Contrast-Enhanced Digital Mammography1 (CEDM), followed by an iterative volume reconstruction. The aim is to eliminate the anatomical background clutter and to reconstruct slices where the gray level is proportional to the local iodine volumetric concentration. Optimization of the low and high-energy techniques is performed by minimizing the total glandular dose to reach a target iodine Signal Difference to Noise Ratio (SDNR) in the slices. In this study, we proved that this optimization could be done on the projections, by consideration of the SDNR in the projections instead of the SDNR in the slices, and verified this with phantom measurements. We also discuss some limitations of dual-energy CEDBT, due to the restricted angular range for the projection views, and to the presence of scattered radiation. Experiments on textured phantoms with iodine inserts were conducted to assess the performance of dual-energy CEDBT. Texture contrast was nearly completely removed and the iodine signal was enhanced in the slices.

Selective protection of poly(tetra-fluoroethylene) from effects of chemical etching

DOEpatents

Martinez, Robert J.; Rye, Robert R.

1991-01-01

A photolithographic method for treating an article formed of polymeric material comprises subjecting portions of a surface of the polymeric article to ionizing radiation; and then subjecting the surface to chemical etching. The ionizing radiation treatment according to the present invention minimizes the effect of the subseuent chemical etching treatment. Thus, selective protection from the effects of chemical etching can be easily provided. The present invention has particular applicability to articles formed of fluorocarbons, such as PTFE. The ionizing radiation employed in the method may comprise Mg(k.alpha.) X-rays or lower-energy electrons.

Camouflage target reconnaissance based on hyperspectral imaging technology

NASA Astrophysics Data System (ADS)

Hua, Wenshen; Guo, Tong; Liu, Xun

2015-08-01

Efficient camouflaged target reconnaissance technology makes great influence on modern warfare. Hyperspectral images can provide large spectral range and high spectral resolution, which are invaluable in discriminating between camouflaged targets and backgrounds. Hyperspectral target detection and classification technology are utilized to achieve single class and multi-class camouflaged targets reconnaissance respectively. Constrained energy minimization (CEM), a widely used algorithm in hyperspectral target detection, is employed to achieve one class camouflage target reconnaissance. Then, support vector machine (SVM), a classification method, is proposed to achieve multi-class camouflage target reconnaissance. Experiments have been conducted to demonstrate the efficiency of the proposed method.

Strategies to enhance waste minimization and energy conservation within organizations: a case study from the UK construction sector.

PubMed

Jones, Jo; Jackson, Janet; Tudor, Terry; Bates, Margaret

2012-09-01

Strategies for enhancing environmental management are a key focus for the government in the UK. Using a manufacturing company from the construction sector as a case study, this paper evaluates selected interventionist techniques, including environmental teams, awareness raising and staff training to improve environmental performance. The study employed a range of methods including questionnaire surveys and audits of energy consumption and generation of waste to examine the outcomes of the selected techniques. The results suggest that initially environmental management was not a focus for either the employees or the company. However, as a result of employing the techniques, the company was able to reduce energy consumption, increase recycling rates and achieve costs savings in excess of £132,000.

The use of least squares methods in functional optimization of energy use prediction models

NASA Astrophysics Data System (ADS)

Bourisli, Raed I.; Al-Shammeri, Basma S.; AlAnzi, Adnan A.

2012-06-01

The least squares method (LSM) is used to optimize the coefficients of a closed-form correlation that predicts the annual energy use of buildings based on key envelope design and thermal parameters. Specifically, annual energy use is related to a number parameters like the overall heat transfer coefficients of the wall, roof and glazing, glazing percentage, and building surface area. The building used as a case study is a previously energy-audited mosque in a suburb of Kuwait City, Kuwait. Energy audit results are used to fine-tune the base case mosque model in the VisualDOE{trade mark, serif} software. Subsequently, 1625 different cases of mosques with varying parameters were developed and simulated in order to provide the training data sets for the LSM optimizer. Coefficients of the proposed correlation are then optimized using multivariate least squares analysis. The objective is to minimize the difference between the correlation-predicted results and the VisualDOE-simulation results. It was found that the resulting correlation is able to come up with coefficients for the proposed correlation that reduce the difference between the simulated and predicted results to about 0.81%. In terms of the effects of the various parameters, the newly-defined weighted surface area parameter was found to have the greatest effect on the normalized annual energy use. Insulating the roofs and walls also had a major effect on the building energy use. The proposed correlation and methodology can be used during preliminary design stages to inexpensively assess the impacts of various design variables on the expected energy use. On the other hand, the method can also be used by municipality officials and planners as a tool for recommending energy conservation measures and fine-tuning energy codes.

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.

PubMed

Kuś, Tomasz; Krylov, Anna I

2011-08-28

The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. © 2011 American Institute of Physics

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs.

PubMed

Fitzpatrick, Megan J; Mathewson, Paul D; Porter, Warren P

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model.

Validation of a Mechanistic Model for Non-Invasive Study of Ecological Energetics in an Endangered Wading Bird with Counter-Current Heat Exchange in its Legs

PubMed Central

Fitzpatrick, Megan J.; Mathewson, Paul D.; Porter, Warren P.

2015-01-01

Mechanistic models provide a powerful, minimally invasive tool for gaining a deeper understanding of the ecology of animals across geographic space and time. In this paper, we modified and validated the accuracy of the mechanistic model Niche Mapper for simulating heat exchanges of animals with counter-current heat exchange mechanisms in their legs and animals that wade in water. We then used Niche Mapper to explore the effects of wading and counter-current heat exchange on the energy expenditures of Whooping Cranes, a long-legged wading bird. We validated model accuracy against the energy expenditure of two captive Whooping Cranes measured using the doubly-labeled water method and time energy budgets. Energy expenditure values modeled by Niche Mapper were similar to values measured by the doubly-labeled water method and values estimated from time-energy budgets. Future studies will be able to use Niche Mapper as a non-invasive tool to explore energy-based limits to the fundamental niche of Whooping Cranes and apply this knowledge to management decisions. Basic questions about the importance of counter-current exchange and wading to animal physiological tolerances can also now be explored with the model. PMID:26308207

LETTER TO THE EDITOR: Iteratively-coupled propagating exterior complex scaling method for electron hydrogen collisions

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.; Stelbovics, Andris T.; Bray, Igor

2004-02-01

A newly-derived iterative coupling procedure for the propagating exterior complex scaling (PECS) method is used to efficiently calculate the electron-impact wavefunctions for atomic hydrogen. An overview of this method is given along with methods for extracting scattering cross sections. Differential scattering cross sections at 30 eV are presented for the electron-impact excitation to the n = 1, 2, 3 and 4 final states, for both PECS and convergent close coupling (CCC), which are in excellent agreement with each other and with experiment. PECS results are presented at 27.2 eV and 30 eV for symmetric and asymmetric energy-sharing triple differential cross sections, which are in excellent agreement with CCC and exterior complex scaling calculations, and with experimental data. At these intermediate energies, the efficiency of the PECS method with iterative coupling has allowed highly accurate partial-wave solutions of the full Schrödinger equation, for L les 50 and a large number of coupled angular momentum states, to be obtained with minimal computing resources.

A level set method for cupping artifact correction in cone-beam CT

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

Xie, Shipeng; Li, Haibo; Ge, Qi

2015-08-15

Purpose: To reduce cupping artifacts and improve the contrast-to-noise ratio in cone-beam computed tomography (CBCT). Methods: A level set method is proposed to reduce cupping artifacts in the reconstructed image of CBCT. The authors derive a local intensity clustering property of the CBCT image and define a local clustering criterion function of the image intensities in a neighborhood of each point. This criterion function defines an energy in terms of the level set functions, which represent a segmentation result and the cupping artifacts. The cupping artifacts are estimated as a result of minimizing this energy. Results: The cupping artifacts inmore » CBCT are reduced by an average of 90%. The results indicate that the level set-based algorithm is practical and effective for reducing the cupping artifacts and preserving the quality of the reconstructed image. Conclusions: The proposed method focuses on the reconstructed image without requiring any additional physical equipment, is easily implemented, and provides cupping correction through a single-scan acquisition. The experimental results demonstrate that the proposed method successfully reduces the cupping artifacts.« less

Shielded resistive electromagnets of arbitrary surface geometry using the boundary element method and a minimum energy constraint.

PubMed

Harris, Chad T; Haw, Dustin W; Handler, William B; Chronik, Blaine A

2013-09-01

Eddy currents are generated in MR by the use of rapidly switched electromagnets, resulting in time varying and spatially varying magnetic fields that must be either minimized or corrected. This problem is further complicated when non-cylindrical insert magnets are used for specialized applications. Interruption of the coupling between an insert coil and the MR system is typically accomplished using active magnetic shielding. A new method of actively shielding insert gradient and shim coils of any surface geometry by use of the boundary element method for coil design with a minimum energy constraint is presented. This method was applied to shield x- and z-gradient coils for two separate cases: a traditional cylindrical primary gradient with cylindrical shield and, to demonstrate its versatility in surface geometry, the same cylindrical primary gradients with a rectangular box-shaped shield. For the cylindrical case this method produced shields that agreed with analytic solutions. For the second case, the rectangular box-shaped shields demonstrated very good shielding characteristics despite having a different geometry than the primary coils. Copyright © 2013 Elsevier Inc. All rights reserved.

Modified independent modal space control method for active control of flexible systems

NASA Technical Reports Server (NTRS)

Baz, A.; Poh, S.

1987-01-01

A modified independent modal space control (MIMSC) method is developed for designing active vibration control systems for large flexible structures. The method accounts for the interaction between the controlled and residual modes. It incorporates also optimal placement procedures for selecting the optimal locations of the actuators in the structure in order to minimize the structural vibrations as well as the actuation energy. The MIMSC method relies on an important feature which is based on time sharing of a small number of actuators, in the modal space, to control effectively a large number of modes. Numerical examples are presented to illustrate the application of the method to generic flexible systems. The results obtained suggest the potential of the devised method in designing efficient active control systems for large flexible structures.

Planning energy-efficient bipedal locomotion on patterned terrain

NASA Astrophysics Data System (ADS)

Zamani, Ali; Bhounsule, Pranav A.; Taha, Ahmad

2016-05-01

Energy-efficient bipedal walking is essential in realizing practical bipedal systems. However, current energy-efficient bipedal robots (e.g., passive-dynamics-inspired robots) are limited to walking at a single speed and step length. The objective of this work is to address this gap by developing a method of synthesizing energy-efficient bipedal locomotion on patterned terrain consisting of stepping stones using energy-efficient primitives. A model of Cornell Ranger (a passive-dynamics inspired robot) is utilized to illustrate our technique. First, an energy-optimal trajectory control problem for a single step is formulated and solved. The solution minimizes the Total Cost Of Transport (TCOT is defined as the energy used per unit weight per unit distance travelled) subject to various constraints such as actuator limits, foot scuffing, joint kinematic limits, ground reaction forces. The outcome of the optimization scheme is a table of TCOT values as a function of step length and step velocity. Next, we parameterize the terrain to identify the location of the stepping stones. Finally, the TCOT table is used in conjunction with the parameterized terrain to plan an energy-efficient stepping strategy.

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.

Biomechanical energy harvesting: generating electricity during walking with minimal user effort.

PubMed

Donelan, J M; Li, Q; Naing, V; Hoffer, J A; Weber, D J; Kuo, A D

2008-02-08

We have developed a biomechanical energy harvester that generates electricity during human walking with little extra effort. Unlike conventional human-powered generators that use positive muscle work, our technology assists muscles in performing negative work, analogous to regenerative braking in hybrid cars, where energy normally dissipated during braking drives a generator instead. The energy harvester mounts at the knee and selectively engages power generation at the end of the swing phase, thus assisting deceleration of the joint. Test subjects walking with one device on each leg produced an average of 5 watts of electricity, which is about 10 times that of shoe-mounted devices. The cost of harvesting-the additional metabolic power required to produce 1 watt of electricity-is less than one-eighth of that for conventional human power generation. Producing substantial electricity with little extra effort makes this method well-suited for charging powered prosthetic limbs and other portable medical devices.

Spectrum splitting using multi-layer dielectric meta-surfaces for efficient solar energy harvesting

NASA Astrophysics Data System (ADS)

Yao, Yuhan; Liu, He; Wu, Wei

2014-06-01

We designed a high-efficiency dispersive mirror based on multi-layer dielectric meta-surfaces. By replacing the secondary mirror of a dome solar concentrator with this dispersive mirror, the solar concentrator can be converted into a spectrum-splitting photovoltaic system with higher energy harvesting efficiency and potentially lower cost. The meta-surfaces are consisted of high-index contrast gratings (HCG). The structures and parameters of the dispersive mirror (i.e. stacked HCG) are optimized based on finite-difference time-domain and rigorous coupled-wave analysis method. Our numerical study shows that the dispersive mirror can direct light with different wavelengths into different angles in the entire solar spectrum, maintaining very low energy loss. Our approach will not only improve the energy harvesting efficiency, but also lower the cost by using single junction cells instead of multi-layer tandem solar cells. Moreover, this approach has the minimal disruption to the existing solar concentrator infrastructures.

Depth of maximum of air-shower profiles at the Pierre Auger Observatory. I. Measurements at energies above $$10^{17.8}$$ eV

DOE PAGES

Aab, Alexander

2014-12-31

We report a study of the distributions of the depth of maximum, X max, of extensive air-shower profiles with energies above 10 17.8 eV as observed with the fluorescence telescopes of the Pierre Auger Observatory. The analysis method for selecting a data sample with minimal sampling bias is described in detail as well as the experimental cross-checks and systematic uncertainties. Furthermore, we discuss the detector acceptance and the resolution of the X max measurement and provide parametrizations thereof as a function of energy. Finally, the energy dependence of the mean and standard deviation of the X max distributions are comparedmore » to air-shower simulations for different nuclear primaries and interpreted in terms of the mean and variance of the logarithmic mass distribution at the top of the atmosphere.« less

Detonation Energies of Explosives by Optimized JCZ3 Procedures

NASA Astrophysics Data System (ADS)

Stiel, Leonard; Baker, Ernest

1997-07-01

Procedures for the detonation properties of explosives have been extended for the calculation of detonation energies at adiabatic expansion conditions. Advanced variable metric optimization routines developed by ARDEC are utilized to establish chemical reaction equilibrium by the minimization of the Helmholtz free energy of the system. The use of the JCZ3 equation of state with optimized Exp-6 potential parameters leads to lower errors in JWL detonation energies than the TIGER JCZ3 procedure and other methods tested for relative volumes to 7.0. For the principal isentrope with C-J parameters and freeze conditions established at elevated pressures with the JCZ3 equation of state, best results are obtained if an alternate volumetric relationship is utilized at the highest expansions. Efficient subroutines (designated JAGUAR) have been developed which incorporate the ability to automatically generate JWL and JWLB equation of state parameters. abstract.

An optimization model for energy generation and distribution in a dynamic facility

NASA Technical Reports Server (NTRS)

Lansing, F. L.

1981-01-01

An analytical model is described using linear programming for the optimum generation and distribution of energy demands among competing energy resources and different economic criteria. The model, which will be used as a general engineering tool in the analysis of the Deep Space Network ground facility, considers several essential decisions for better design and operation. The decisions sought for the particular energy application include: the optimum time to build an assembly of elements, inclusion of a storage medium of some type, and the size or capacity of the elements that will minimize the total life-cycle cost over a given number of years. The model, which is structured in multiple time divisions, employ the decomposition principle for large-size matrices, the branch-and-bound method in mixed-integer programming, and the revised simplex technique for efficient and economic computer use.

On post-inflation validity of perturbation theory in Horndeski scalar-tensor models

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

Germani, Cristiano; Kudryashova, Nina; Watanabe, Yuki, E-mail: germani@icc.ub.edu, E-mail: nina.kudryashova@campus.lmu.de, E-mail: yuki.watanabe@nat.gunma-ct.ac.jp

By using the newtonian gauge, we re-confirm that, as in the minimal case, the re-scaled Mukhanov-Sasaki variable is conserved leading to a constraint equation for the Newtonian potential. However, conversely to the minimal case, in Horndeski theories, the super-horizon Newtonian potential can potentially grow to very large values after inflation exit. If that happens, inflationary predictability is lost during the oscillating period. When this does not happen, the perturbations generated during inflation can be standardly related to the CMB, if the theory chosen is minimal at low energies. As a concrete example, we analytically and numerically discuss the new Higgsmore » inflationary case. There, the Inflaton is the Higgs boson that is non-minimally kinetically coupled to gravity. During the high-energy part of the post-inflationary oscillations, the system is anisotropic and the Newtonian potential is largely amplified. Thanks to the smallness of today's amplitude of curvature perturbations, however, the system stays in the linear regime, so that inflationary predictions are not lost. At low energies, when the system relaxes to the minimal case, the anisotropies disappear and the Newtonian potential converges to a constant value. We show that the constant value to which the Newtonian potential converges is related to the frozen part of curvature perturbations during inflation, precisely like in the minimal case.« less

Reduction of electronic noise from radiofrequency generator during radiofrequency ablation in interventional MRI.

PubMed

Oshiro, Thomas; Sinha, Usha; Lu, David; Sinha, Shantanu

2002-01-01

MRI has been used increasingly in the recent past for the guidance and monitoring of minimally invasive interventional procedures, using typically radiofrequency (RF) and laser energy, cryoablation, and percutaneous ethanol. RF energy has been used over the last 30 years for the ablation of tissues. Its use in conjunction with MRI for monitoring is limited, however, because of the electronic noise produced by the RF generators, which can significantly deteriorate image quality. The objective of this work was to devise methods by which this noise can be reduced to an acceptable level to allow simultaneous acquisition of MR images for monitoring purposes with the application of RF energy. Three different methods of noise reduction were investigated in a 0.2 T MR scanner: filtration using external hardware circuitry, MR scanner software-controlled filtration, and keyholing. The last two methods were unable by themselves to suppress the noise to an acceptable degree. Hardware filtration, however, provides excellent suppression of RF noise and is able to withstand up to 12 W of RF energy. When all the three approaches are combined, significant reduction of RF noise is achieved. The feasibility of creating an RF lesion of about 1.2 cm diameter in vivo in a porcine model simultaneously with temperature-sensitive MRI with adequate noise suppression is demonstrated.

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

PubMed

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

2017-12-12

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

Nonlinear transient analysis via energy minimization

NASA Technical Reports Server (NTRS)

Kamat, M. P.; Knight, N. F., Jr.

1978-01-01

The formulation basis for nonlinear transient analysis of finite element models of structures using energy minimization is provided. Geometric and material nonlinearities are included. The development is restricted to simple one and two dimensional finite elements which are regarded as being the basic elements for modeling full aircraft-like structures under crash conditions. The results indicate the effectiveness of the technique as a viable tool for this purpose.

Inertial Sea Wave Energy Converter from Mediterranean Sea to Ocean - Design Optimization

NASA Astrophysics Data System (ADS)

Calleri, Marco

Optimization of the number of gyroscopes and flywheel rotational speed of a Wave Energy Converter able to produce 725 kW as the nominal power, in the chosen installation site, respecting some imposed constraints and some dimensions from the previous design, by minimizing the cost of the device and the bearing power losses, through the minimization of the LCOE of the device.

Rapid sampling of local minima in protein energy surface and effective reduction through a multi-objective filter

PubMed Central

2013-01-01

Background Many problems in protein modeling require obtaining a discrete representation of the protein conformational space as an ensemble of conformations. In ab-initio structure prediction, in particular, where the goal is to predict the native structure of a protein chain given its amino-acid sequence, the ensemble needs to satisfy energetic constraints. Given the thermodynamic hypothesis, an effective ensemble contains low-energy conformations which are similar to the native structure. The high-dimensionality of the conformational space and the ruggedness of the underlying energy surface currently make it very difficult to obtain such an ensemble. Recent studies have proposed that Basin Hopping is a promising probabilistic search framework to obtain a discrete representation of the protein energy surface in terms of local minima. Basin Hopping performs a series of structural perturbations followed by energy minimizations with the goal of hopping between nearby energy minima. This approach has been shown to be effective in obtaining conformations near the native structure for small systems. Recent work by us has extended this framework to larger systems through employment of the molecular fragment replacement technique, resulting in rapid sampling of large ensembles. Methods This paper investigates the algorithmic components in Basin Hopping to both understand and control their effect on the sampling of near-native minima. Realizing that such an ensemble is reduced before further refinement in full ab-initio protocols, we take an additional step and analyze the quality of the ensemble retained by ensemble reduction techniques. We propose a novel multi-objective technique based on the Pareto front to filter the ensemble of sampled local minima. Results and conclusions We show that controlling the magnitude of the perturbation allows directly controlling the distance between consecutively-sampled local minima and, in turn, steering the exploration towards conformations near the native structure. For the minimization step, we show that the addition of Metropolis Monte Carlo-based minimization is no more effective than a simple greedy search. Finally, we show that the size of the ensemble of sampled local minima can be effectively and efficiently reduced by a multi-objective filter to obtain a simpler representation of the probed energy surface. PMID:24564970

Adaptive Particle Swarm Optimizer with Varying Acceleration Coefficients for Finding the Most Stable Conformer of Small Molecules.

PubMed

Agrawal, Shikha; Silakari, Sanjay; Agrawal, Jitendra

2015-11-01

A novel parameter automation strategy for Particle Swarm Optimization called APSO (Adaptive PSO) is proposed. The algorithm is designed to efficiently control the local search and convergence to the global optimum solution. Parameters c1 controls the impact of the cognitive component on the particle trajectory and c2 controls the impact of the social component. Instead of fixing the value of c1 and c2 , this paper updates the value of these acceleration coefficients by considering time variation of evaluation function along with varying inertia weight factor in PSO. Here the maximum and minimum value of evaluation function is use to gradually decrease and increase the value of c1 and c2 respectively. Molecular energy minimization is one of the most challenging unsolved problems and it can be formulated as a global optimization problem. The aim of the present paper is to investigate the effect of newly developed APSO on the highly complex molecular potential energy function and to check the efficiency of the proposed algorithm to find the global minimum of the function under consideration. The proposed algorithm APSO is therefore applied in two cases: Firstly, for the minimization of a potential energy of small molecules with up to 100 degrees of freedom and finally for finding the global minimum energy conformation of 1,2,3-trichloro-1-flouro-propane molecule based on a realistic potential energy function. The computational results of all the cases show that the proposed method performs significantly better than the other algorithms. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Estimating dietary costs of low-income women in California: a comparison of 2 approaches123

PubMed Central

Aaron, Grant J; Keim, Nancy L; Drewnowski, Adam

2013-01-01

Background: Currently, no simplified approach to estimating food costs exists for a large, nationally representative sample. Objective: The objective was to compare 2 approaches for estimating individual daily diet costs in a population of low-income women in California. Design: Cost estimates based on time-intensive method 1 (three 24-h recalls and associated food prices on receipts) were compared with estimates made by using less intensive method 2 [a food-frequency questionnaire (FFQ) and store prices]. Low-income participants (n = 121) of USDA nutrition programs were recruited. Mean daily diet costs, both unadjusted and adjusted for energy, were compared by using Pearson correlation coefficients and the Bland-Altman 95% limits of agreement between methods. Results: Energy and nutrient intakes derived by the 2 methods were comparable; where differences occurred, the FFQ (method 2) provided higher nutrient values than did the 24-h recall (method 1). The crude daily diet cost was $6.32 by the 24-h recall method and $5.93 by the FFQ method (P = 0.221). The energy-adjusted diet cost was $6.65 by the 24-h recall method and $5.98 by the FFQ method (P < 0.001). Conclusions: Although the agreement between methods was weaker than expected, both approaches may be useful. Additional research is needed to further refine a large national survey approach (method 2) to estimate daily dietary costs with the use of this minimal time-intensive method for the participant and moderate time-intensive method for the researcher. PMID:23388658

Most energetic passive states.

PubMed

Perarnau-Llobet, Martí; Hovhannisyan, Karen V; Huber, Marcus; Skrzypczyk, Paul; Tura, Jordi; Acín, Antonio

2015-10-01

Passive states are defined as those states that do not allow for work extraction in a cyclic (unitary) process. Within the set of passive states, thermal states are the most stable ones: they maximize the entropy for a given energy, and similarly they minimize the energy for a given entropy. Here we find the passive states lying in the other extreme, i.e., those that maximize the energy for a given entropy, which we show also minimize the entropy when the energy is fixed. These extremal properties make these states useful to obtain fundamental bounds for the thermodynamics of finite-dimensional quantum systems, which we show in several scenarios.

Network switching strategy for energy conservation in heterogeneous networks.

PubMed

Song, Yujae; Choi, Wooyeol; Baek, Seungjae

2017-01-01

In heterogeneous networks (HetNets), the large-scale deployment of small base stations (BSs) together with traditional macro BSs is an economical and efficient solution that is employed to address the exponential growth in mobile data traffic. In dense HetNets, network switching, i.e., handovers, plays a critical role in connecting a mobile terminal (MT) to the best of all accessible networks. In the existing literature, a handover decision is made using various handover metrics such as the signal-to-noise ratio, data rate, and movement speed. However, there are few studies on handovers that focus on energy efficiency in HetNets. In this paper, we propose a handover strategy that helps to minimize energy consumption at BSs in HetNets without compromising the quality of service (QoS) of each MT. The proposed handover strategy aims to capture the effect of the stochastic behavior of handover parameters and the expected energy consumption due to handover execution when making a handover decision. To identify the validity of the proposed handover strategy, we formulate a handover problem as a constrained Markov decision process (CMDP), by which the effects of the stochastic behaviors of handover parameters and consequential handover energy consumption can be accurately reflected when making a handover decision. In the CMDP, the aim is to minimize the energy consumption to service an MT over the lifetime of its connection, and the constraint is to guarantee the QoS requirements of the MT given in terms of the transmission delay and call-dropping probability. We find an optimal policy for the CMDP using a combination of the Lagrangian method and value iteration. Simulation results verify the validity of the proposed handover strategy.

Methods and devices used in the wildfire localization for the protection of forest ecosystems

NASA Astrophysics Data System (ADS)

Kasymov, D. P.; Fateyev, V. N.; Zima, V. P.

2017-11-01

The development of devices for localization and extinguishing of wildland fires based on knowledge of the flame structure, including the drying zone, heating, pyrolysis, mixing with oxygen in the air, using relatively small energy disturbances (shock waves), which minimizes the damage caused to the environment have been represented. Using of the considered technical solutions leading to increase the effectiveness and efficiency of activities to combat wildland fires has been shown.

An Evaluation of Unit and ½ Mass Correction Approaches as a Means of Minimizing the False Positives Produced by M+2 species in US EPA Method 200.8 using ICP-MS (webinar presentation)

EPA Science Inventory

Rare earth elements (REE) and certain alkaline earths can produce M+2 interferences in ICP-MS because they have sufficiently low second ionization energies. Four REEs (150Sm, 150Nd, 156Gd and 156Dy) produce false positives on 75As and 78Se and 132Ba can produce a false positive ...

Method and apparatus for measuring lung density by Compton backscattering

DOEpatents

Loo, B.W.; Goulding, F.S.

1988-03-11

The density of the lung of a patient suffering from pulmonary edema is monitored by irradiating the lung by a single collimated beam of monochromatic photons and measuring the energies of photons compton back-scattered from the lung by a single high-resolution, high-purity germanium detector. A compact system geometry and a unique data extraction scheme are utilized to minimize systematic errors due to the presence of the chestwall and multiple scattering. 11 figs., 1 tab.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

NASA Astrophysics Data System (ADS)

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

2016-09-01

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

A Kullback-Leibler approach for 3D reconstruction of spectral CT data corrupted by Poisson noise

NASA Astrophysics Data System (ADS)

Hohweiller, Tom; Ducros, Nicolas; Peyrin, Françoise; Sixou, Bruno

2017-09-01

While standard computed tomography (CT) data do not depend on energy, spectral computed tomography (SPCT) acquire energy-resolved data, which allows material decomposition of the object of interest. Decompo- sitions in the projection domain allow creating projection mass density (PMD) per materials. From decomposed projections, a tomographic reconstruction creates 3D material density volume. The decomposition is made pos- sible by minimizing a cost function. The variational approach is preferred since this is an ill-posed non-linear inverse problem. Moreover, noise plays a critical role when decomposing data. That is why in this paper, a new data fidelity term is used to take into account of the photonic noise. In this work two data fidelity terms were investigated: a weighted least squares (WLS) term, adapted to Gaussian noise, and the Kullback-Leibler distance (KL), adapted to Poisson noise. A regularized Gauss-Newton algorithm minimizes the cost function iteratively. Both methods decompose materials from a numerical phantom of a mouse. Soft tissues and bones are decomposed in the projection domain; then a tomographic reconstruction creates a 3D material density volume for each material. Comparing relative errors, KL is shown to outperform WLS for low photon counts, in 2D and 3D. This new method could be of particular interest when low-dose acquisitions are performed.

On Reliable and Efficient Data Gathering Based Routing in Underwater Wireless Sensor Networks.

PubMed

Liaqat, Tayyaba; Akbar, Mariam; Javaid, Nadeem; Qasim, Umar; Khan, Zahoor Ali; Javaid, Qaisar; Alghamdi, Turki Ali; Niaz, Iftikhar Azim

2016-08-30

This paper presents cooperative routing scheme to improve data reliability. The proposed protocol achieves its objective, however, at the cost of surplus energy consumption. Thus sink mobility is introduced to minimize the energy consumption cost of nodes as it directly collects data from the network nodes at minimized communication distance. We also present delay and energy optimized versions of our proposed RE-AEDG to further enhance its performance. Simulation results prove the effectiveness of our proposed RE-AEDG in terms of the selected performance matrics.

Theoretic derivation of directed acyclic subgraph algorithm and comparisons with message passing algorithm

NASA Astrophysics Data System (ADS)

Ha, Jeongmok; Jeong, Hong

2016-07-01

This study investigates the directed acyclic subgraph (DAS) algorithm, which is used to solve discrete labeling problems much more rapidly than other Markov-random-field-based inference methods but at a competitive accuracy. However, the mechanism by which the DAS algorithm simultaneously achieves competitive accuracy and fast execution speed, has not been elucidated by a theoretical derivation. We analyze the DAS algorithm by comparing it with a message passing algorithm. Graphical models, inference methods, and energy-minimization frameworks are compared between DAS and message passing algorithms. Moreover, the performances of DAS and other message passing methods [sum-product belief propagation (BP), max-product BP, and tree-reweighted message passing] are experimentally compared.

A rapid method for the computation of equilibrium chemical composition of air to 15000 K

NASA Technical Reports Server (NTRS)

Prabhu, Ramadas K.; Erickson, Wayne D.

1988-01-01

A rapid computational method has been developed to determine the chemical composition of equilibrium air to 15000 K. Eleven chemically reacting species, i.e., O2, N2, O, NO, N, NO+, e-, N+, O+, Ar, and Ar+ are included. The method involves combining algebraically seven nonlinear equilibrium equations and four linear elemental mass balance and charge neutrality equations. Computational speeds for determining the equilibrium chemical composition are significantly faster than the often used free energy minimization procedure. Data are also included from which the thermodynamic properties of air can be computed. A listing of the computer program together with a set of sample results are included.

Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

NASA Astrophysics Data System (ADS)

DePrince, A. Eugene; Mazziotti, David A.

2010-01-01

The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

Porous graphitic carbon nitride synthesized via direct polymerization of urea for efficient sunlight-driven photocatalytic hydrogen production

NASA Astrophysics Data System (ADS)

Zhang, Yuewei; Liu, Jinghai; Wu, Guan; Chen, Wei

2012-08-01

Energy captured directly from sunlight provides an attractive approach towards fulfilling the need for green energy resources on the terawatt scale with minimal environmental impact. Collecting and storing solar energy into fuel through photocatalyzed water splitting to generate hydrogen in a cost-effective way is desirable. To achieve this goal, low cost and environmentally benign urea was used to synthesize the metal-free photocatalyst graphitic carbon nitride (g-C3N4). A porous structure is achieved via one-step polymerization of the single precursor. The porous structure with increased BET surface area and pore volume shows a much higher hydrogen production rate under simulated sunlight irradiation than thiourea-derived and dicyanamide-derived g-C3N4. The presence of an oxygen atom is presumed to play a key role in adjusting the textural properties. Further improvement of the photocatalytic function can be expected with after-treatment due to its rich chemistry in functionalization.Energy captured directly from sunlight provides an attractive approach towards fulfilling the need for green energy resources on the terawatt scale with minimal environmental impact. Collecting and storing solar energy into fuel through photocatalyzed water splitting to generate hydrogen in a cost-effective way is desirable. To achieve this goal, low cost and environmentally benign urea was used to synthesize the metal-free photocatalyst graphitic carbon nitride (g-C3N4). A porous structure is achieved via one-step polymerization of the single precursor. The porous structure with increased BET surface area and pore volume shows a much higher hydrogen production rate under simulated sunlight irradiation than thiourea-derived and dicyanamide-derived g-C3N4. The presence of an oxygen atom is presumed to play a key role in adjusting the textural properties. Further improvement of the photocatalytic function can be expected with after-treatment due to its rich chemistry in functionalization. Electronic supplementary information (ESI) available: Methods for preparing and characterizing UCN, TCN and DCN samples. Methods for examining the photocatalytic hydrogen production. FTIR, XPS, and digital photos of three products are shown in Fig. S1-6. See DOI: 10.1039/c2nr30948c

Understanding Energy Impacts of Oversized Air Conditioners; NREL Highlights, Research & Development, NREL (National Renewable Energy Laboratory)

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

None

2015-06-01

This NREL highlight describes a simulation-based study that analyzes the energy impacts of oversized residential air conditioners. Researchers found that, if parasitic power losses are minimal, there is very little increase in energy use for oversizing an air conditioner. The research demonstrates that new residential air conditioners can be sized primarily based on comfort considerations, because capacity typically has minimal impact on energy efficiency. The results of this research can be useful for contractors and homeowners when choosing a new air conditioner or heat pump during retrofits of existing homes. If the selected unit has a crankcase heater, performing propermore » load calculations to be sure the new unit is not oversized will help avoid excessive energy use.« less

Potentials for food waste minimization and effects on potential biogas production through anaerobic digestion.

PubMed

Schott, Anna Bernstad Saraiva; Vukicevic, Sanita; Bohn, Irene; Andersson, Tova

2013-08-01

Several treatment alternatives for food waste can result in both energy and nutrient recovery, and thereby potential environmental benefits. However, according to the European Union waste management hierarchy, waste prevention should be the prioritized strategy to decrease the environmental burdens from all solid waste management. The aim of the present study was therefore to investigate the potential for food waste minimization among Swedish households through an investigation of the amount of avoidable food waste currently disposed of. A further aim was to investigate the effect on the national biogas production potential through anaerobic digestion of food waste, considering minimization potentials. A method for waste composition analyses of household food waste, where a differentiation between avoidable and unavoidable food waste is made, was used in a total of 24 waste composition analyses of household waste from Swedish residential areas. The total household food waste generation reached 3.4 kg (household and week)(-1), on average, of which 34% is avoidable. The theoretical methane (CH4) potential in unavoidable food waste reached 442 Ndm(3) (kg VS)(-1) or 128 Nm(3) tonne(-1) wet waste, while the measured (mesophilic CH4 batch tests) CH4 production reached 399 Ndm(3) (kg VS)(-1), which is lower than several previous assessments of CH4 production from household food waste. According to this study the combination of a decrease in food waste generation-in case of successful minimization-and decreased CH4 production from unavoidable food waste will thus result in lower total potential energy recovery from household food waste through anaerobic digestion CH4 potential than previously stated.

The simplest non-minimal matter-geometry coupling in the f( R, T) cosmology

NASA Astrophysics Data System (ADS)

Moraes, P. H. R. S.; Sahoo, P. K.

2017-07-01

f( R, T) gravity is an extended theory of gravity in which the gravitational action contains general terms of both the Ricci scalar R and the trace of the energy-momentum tensor T. In this way, f( R, T) models are capable of describing a non-minimal coupling between geometry (through terms in R) and matter (through terms in T). In this article we construct a cosmological model from the simplest non-minimal matter-geometry coupling within the f( R, T) gravity formalism, by means of an effective energy-momentum tensor, given by the sum of the usual matter energy-momentum tensor with a dark energy contribution, with the latter coming from the matter-geometry coupling terms. We apply the energy conditions to our solutions in order to obtain a range of values for the free parameters of the model which yield a healthy and well-behaved scenario. For some values of the free parameters which are submissive to the energy conditions application, it is possible to predict a transition from a decelerated period of the expansion of the universe to a period of acceleration (dark energy era). We also propose further applications of this particular case of the f( R, T) formalism in order to check its reliability in other fields, rather than cosmology.

Energy and time determine scaling in biological and computer designs

PubMed Central

Bezerra, George; Edwards, Benjamin; Brown, James; Forrest, Stephanie

2016-01-01

Metabolic rate in animals and power consumption in computers are analogous quantities that scale similarly with size. We analyse vascular systems of mammals and on-chip networks of microprocessors, where natural selection and human engineering, respectively, have produced systems that minimize both energy dissipation and delivery times. Using a simple network model that simultaneously minimizes energy and time, our analysis explains empirically observed trends in the scaling of metabolic rate in mammals and power consumption and performance in microprocessors across several orders of magnitude in size. Just as the evolutionary transitions from unicellular to multicellular animals in biology are associated with shifts in metabolic scaling, our model suggests that the scaling of power and performance will change as computer designs transition to decentralized multi-core and distributed cyber-physical systems. More generally, a single energy–time minimization principle may govern the design of many complex systems that process energy, materials and information. This article is part of the themed issue ‘The major synthetic evolutionary transitions’. PMID:27431524

The Dominant Folding Route Minimizes Backbone Distortion in SH3

PubMed Central

Lammert, Heiko; Noel, Jeffrey K.; Onuchic, José N.

2012-01-01

Energetic frustration in protein folding is minimized by evolution to create a smooth and robust energy landscape. As a result the geometry of the native structure provides key constraints that shape protein folding mechanisms. Chain connectivity in particular has been identified as an essential component for realistic behavior of protein folding models. We study the quantitative balance of energetic and geometrical influences on the folding of SH3 in a structure-based model with minimal energetic frustration. A decomposition of the two-dimensional free energy landscape for the folding reaction into relevant energy and entropy contributions reveals that the entropy of the chain is not responsible for the folding mechanism. Instead the preferred folding route through the transition state arises from a cooperative energetic effect. Off-pathway structures are penalized by excess distortion in local backbone configurations and contact pair distances. This energy cost is a new ingredient in the malleable balance of interactions that controls the choice of routes during protein folding. PMID:23166485

Minimally displaced clavicle fracture after high-energy injury: Are they likely to displace?

PubMed Central

Riehl, John T.; Athans, Bill J.; Munro, Mark W.; Langford, Joshua R.; Kupiszewski, Stanley J.; Haidukewych, George J.; Koval, Kenneth J.

2014-01-01

Background Nondisplaced or minimally displaced clavicle fractures are often considered to be benign injuries. These fractures in the trauma patient population, however, may deserve closer follow-up than their low-energy counterparts. We sought to determine the initial assessment performed on these patients and the rate of subsequent fracture displacement in patients sustaining high-energy trauma when a supine chest radiograph on initial trauma survey revealed a well-aligned clavicle fracture. Methods We retrospectively reviewed the cases of trauma alert patients who sustained a midshaft clavicle fracture (AO/OTA type 15-B) with less than 100% displacement treated at a single level 1 trauma centre between 2005 and 2010. We compared fracture displacement on initial supine chest radiographs and follow-up radiographs. Orthopedic consultation and the type of imaging studies obtained were also recorded. Results Ninety-five patients with clavicle fractures met the inclusion criteria. On follow-up, 57 (60.0%) had displacement of 100% or more of the shaft width. Most patients (63.2%) in our study had an orthopedic consultation during their hospital admission, and 27.4% had clavicle radiographs taken on the day of admission. Conclusion Clavicle fractures in patients with a high-energy mechanism of injury are prone to fracture displacement, even when initial supine chest radiographs show nondisplacement. We recommend clavicle films as part of the initial evaluation for all patients with clavicle fractures and early follow-up within the first 2 weeks of injury. PMID:24869608

Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability.

PubMed

Goldwaser, Elodie; de Courcy, Benoit; Demange, Luc; Garbay, Christiane; Raynaud, Françoise; Hadj-Slimane, Reda; Piquemal, Jean-Philip; Gresh, Nohad

2014-11-01

We investigate the conformational properties of a potent inhibitor of neuropilin-1, a protein involved in cancer processes and macular degeneration. This inhibitor consists of four aromatic/conjugated fragments: a benzimidazole, a methylbenzene, a carboxythiourea, and a benzene-linker dioxane, and these fragments are all linked together by conjugated bonds. The calculations use the SIBFA polarizable molecular mechanics procedure. Prior to docking simulations, it is essential to ensure that variations in the ligand conformational energy upon rotations around its six main-chain torsional bonds are correctly represented (as compared to high-level ab initio quantum chemistry, QC). This is done in two successive calibration stages and one validation stage. In the latter, the minima identified following independent stepwise variations of each of the six main-chain torsion angles are used as starting points for energy minimization of all the torsion angles simultaneously. Single-point QC calculations of the minimized structures are then done to compare their relative energies ΔE conf to the SIBFA ones. We compare three different methods of deriving the multipoles and polarizabilities of the central, most critical moiety of the inhibitor: carboxythiourea (CTU). The representation that gives the best agreement with QC is the one that includes the effects of the mutual polarization energy E pol between the amide and thioamide moieties. This again highlights the critical role of this contribution. The implications and perspectives of these findings are discussed.

A solution to neural field equations by a recurrent neural network method

NASA Astrophysics Data System (ADS)

Alharbi, Abir

2012-09-01

Neural field equations (NFE) are used to model the activity of neurons in the brain, it is introduced from a single neuron 'integrate-and-fire model' starting point. The neural continuum is spatially discretized for numerical studies, and the governing equations are modeled as a system of ordinary differential equations. In this article the recurrent neural network approach is used to solve this system of ODEs. This consists of a technique developed by combining the standard numerical method of finite-differences with the Hopfield neural network. The architecture of the net, energy function, updating equations, and algorithms are developed for the NFE model. A Hopfield Neural Network is then designed to minimize the energy function modeling the NFE. Results obtained from the Hopfield-finite-differences net show excellent performance in terms of accuracy and speed. The parallelism nature of the Hopfield approaches may make them easier to implement on fast parallel computers and give them the speed advantage over the traditional methods.

A distributed algorithm for demand-side management: Selling back to the grid.

PubMed

Latifi, Milad; Khalili, Azam; Rastegarnia, Amir; Zandi, Sajad; Bazzi, Wael M

2017-11-01

Demand side energy consumption scheduling is a well-known issue in the smart grid research area. However, there is lack of a comprehensive method to manage the demand side and consumer behavior in order to obtain an optimum solution. The method needs to address several aspects, including the scale-free requirement and distributed nature of the problem, consideration of renewable resources, allowing consumers to sell electricity back to the main grid, and adaptivity to a local change in the solution point. In addition, the model should allow compensation to consumers and ensurance of certain satisfaction levels. To tackle these issues, this paper proposes a novel autonomous demand side management technique which minimizes consumer utility costs and maximizes consumer comfort levels in a fully distributed manner. The technique uses a new logarithmic cost function and allows consumers to sell excess electricity (e.g. from renewable resources) back to the grid in order to reduce their electric utility bill. To develop the proposed scheme, we first formulate the problem as a constrained convex minimization problem. Then, it is converted to an unconstrained version using the segmentation-based penalty method. At each consumer location, we deploy an adaptive diffusion approach to obtain the solution in a distributed fashion. The use of adaptive diffusion makes it possible for consumers to find the optimum energy consumption schedule with a small number of information exchanges. Moreover, the proposed method is able to track drifts resulting from changes in the price parameters and consumer preferences. Simulations and numerical results show that our framework can reduce the total load demand peaks, lower the consumer utility bill, and improve the consumer comfort level.

A finite-temperature Hartree-Fock code for shell-model Hamiltonians

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Mehlhaff, J. M.

2016-10-01

The codes HFgradZ.py and HFgradT.py find axially symmetric minima of a Hartree-Fock energy functional for a Hamiltonian supplied in a shell model basis. The functional to be minimized is the Hartree-Fock energy for zero-temperature properties or the Hartree-Fock grand potential for finite-temperature properties (thermal energy, entropy). The minimization may be subjected to additional constraints besides axial symmetry and nucleon numbers. A single-particle operator can be used to constrain the minimization by adding it to the single-particle Hamiltonian with a Lagrange multiplier. One can also constrain its expectation value in the zero-temperature code. Also the orbital filling can be constrained in the zero-temperature code, fixing the number of nucleons having given Kπ quantum numbers. This is particularly useful to resolve near-degeneracies among distinct minima.

Neutral buoyancy is optimal to minimize the cost of transport in horizontally swimming seals

PubMed Central

Sato, Katsufumi; Aoki, Kagari; Watanabe, Yuuki Y.; Miller, Patrick J. O.

2013-01-01

Flying and terrestrial animals should spend energy to move while supporting their weight against gravity. On the other hand, supported by buoyancy, aquatic animals can minimize the energy cost for supporting their body weight and neutral buoyancy has been considered advantageous for aquatic animals. However, some studies suggested that aquatic animals might use non-neutral buoyancy for gliding and thereby save energy cost for locomotion. We manipulated the body density of seals using detachable weights and floats, and compared stroke efforts of horizontally swimming seals under natural conditions using animal-borne recorders. The results indicated that seals had smaller stroke efforts to swim a given speed when they were closer to neutral buoyancy. We conclude that neutral buoyancy is likely the best body density to minimize the cost of transport in horizontal swimming by seals. PMID:23857645

Energy Minimization of Molecular Features Observed on the (110) Face of Lysozyme Crystals

NASA Technical Reports Server (NTRS)

Perozzo, Mary A.; Konnert, John H.; Li, Huayu; Nadarajah, Arunan; Pusey, Marc

1999-01-01

Molecular dynamics and energy minimization have been carried out using the program XPLOR to check the plausibility of a model lysozyme crystal surface. The molecular features of the (110) face of lysozyme were observed using atomic force microscopy (AFM). A model of the crystal surface was constructed using the PDB file 193L, and was used to simulate an AFM image. Molecule translations, van der Waals radii, and assumed AFM tip shape were adjusted to maximize the correlation coefficient between the experimental and simulated images. The highest degree of 0 correlation (0.92) was obtained with the molecules displaced over 6 A from their positions within the bulk of the crystal. The quality of this starting model, the extent of energy minimization, and the correlation coefficient between the final model and the experimental data will be discussed.

Neutral buoyancy is optimal to minimize the cost of transport in horizontally swimming seals.

PubMed

Sato, Katsufumi; Aoki, Kagari; Watanabe, Yuuki Y; Miller, Patrick J O

2013-01-01

Flying and terrestrial animals should spend energy to move while supporting their weight against gravity. On the other hand, supported by buoyancy, aquatic animals can minimize the energy cost for supporting their body weight and neutral buoyancy has been considered advantageous for aquatic animals. However, some studies suggested that aquatic animals might use non-neutral buoyancy for gliding and thereby save energy cost for locomotion. We manipulated the body density of seals using detachable weights and floats, and compared stroke efforts of horizontally swimming seals under natural conditions using animal-borne recorders. The results indicated that seals had smaller stroke efforts to swim a given speed when they were closer to neutral buoyancy. We conclude that neutral buoyancy is likely the best body density to minimize the cost of transport in horizontal swimming by seals.

Green Energy in New Construction: Maximize Energy Savings and Minimize Cost

ERIC Educational Resources Information Center

Ventresca, Joseph

2010-01-01

People often use the term "green energy" to refer to alternative energy technologies. But green energy doesn't guarantee maximum energy savings at a minimum cost--a common misconception. For school business officials, green energy means getting the lowest energy bills for the lowest construction cost, which translates into maximizing green energy…

Registration of cortical surfaces using sulcal landmarks for group analysis of MEG data☆

PubMed Central

Joshi, Anand A.; Shattuck, David W.; Thompson, Paul M.; Leahy, Richard M.

2010-01-01

We present a method to register individual cortical surfaces to a surface-based brain atlas or canonical template using labeled sulcal curves as landmark constraints. To map one cortex smoothly onto another, we minimize a thin-plate spline energy defined on the surface by solving the associated partial differential equations (PDEs). By using covariant derivatives in solving these PDEs, we compute the bending energy with respect to the intrinsic geometry of the 3D surface rather than evaluating it in the flattened metric of the 2D parameter space. This covariant approach greatly reduces the confounding effects of the surface parameterization on the resulting registration. PMID:20824115

Determination of plutonium in nitric acid solutions using energy dispersive L X-ray fluorescence with a low power X-ray generator

NASA Astrophysics Data System (ADS)

Py, J.; Groetz, J.-E.; Hubinois, J.-C.; Cardona, D.

2015-04-01

This work presents the development of an in-line energy dispersive L X-ray fluorescence spectrometer set-up, with a low power X-ray generator and a secondary target, for the determination of plutonium concentration in nitric acid solutions. The intensity of the L X-rays from the internal conversion and gamma rays emitted by the daughter nuclei from plutonium is minimized and corrected, in order to eliminate the interferences with the L X-ray fluorescence spectrum. The matrix effects are then corrected by the Compton peak method. A calibration plot for plutonium solutions within the range 0.1-20 g L-1 is given.

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.

Region growing using superpixels with learned shape prior

NASA Astrophysics Data System (ADS)

Borovec, Jiří; Kybic, Jan; Sugimoto, Akihiro

2017-11-01

Region growing is a classical image segmentation method based on hierarchical region aggregation using local similarity rules. Our proposed method differs from classical region growing in three important aspects. First, it works on the level of superpixels instead of pixels, which leads to a substantial speed-up. Second, our method uses learned statistical shape properties that encourage plausible shapes. In particular, we use ray features to describe the object boundary. Third, our method can segment multiple objects and ensure that the segmentations do not overlap. The problem is represented as an energy minimization and is solved either greedily or iteratively using graph cuts. We demonstrate the performance of the proposed method and compare it with alternative approaches on the task of segmenting individual eggs in microscopy images of Drosophila ovaries.

Direct Optimal Control of Duffing Dynamics

NASA Technical Reports Server (NTRS)

Oz, Hayrani; Ramsey, John K.

2002-01-01

The "direct control method" is a novel concept that is an attractive alternative and competitor to the differential-equation-based methods. The direct method is equally well applicable to nonlinear, linear, time-varying, and time-invariant systems. For all such systems, the method yields explicit closed-form control laws based on minimization of a quadratic control performance measure. We present an application of the direct method to the dynamics and optimal control of the Duffing system where the control performance measure is not restricted to a quadratic form and hence may include a quartic energy term. The results we present in this report also constitute further generalizations of our earlier work in "direct optimal control methodology." The approach is demonstrated for the optimal control of the Duffing equation with a softening nonlinear stiffness.

Effect of Power Ultrasound on Food Quality

NASA Astrophysics Data System (ADS)

Lee, Hyoungill; Feng, Hao

Recent food processing technology innovations have been centered around producing foods with fresh-like attributes through minimal processing or nonthermal processing technologies. Instead of using thermal energy to secure food safety that is often accompanied by quality degradation in processed foods, the newly developed processing modalities utilize other types of physical energy such as high pressure, pulsed electric field or magnetic field, ultraviolet light, or acoustic energy to process foods. An improvement in food quality by the new processing methods has been widely reported. In comparison with its low-energy (high-frequency) counterpart which finds applications in food quality inspection, the use of high-intensity ultrasound, also called power ultrasound, in food processing is a relatively new endeavor. To understand the effect of high-intensity ultrasound treatment on food quality, it is important to understand the interactions between acoustic energy and food ingredients, which is covered in Chapter 10. In this chapter, the focus will be on changes in overall food quality attributes that are caused by ultrasound, such as texture, color, flavor, and nutrients.

Improved Modeling Tools Development for High Penetration Solar

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

Washom, Byron; Meagher, Kevin

2014-12-11

One of the significant objectives of the High Penetration solar research is to help the DOE understand, anticipate, and minimize grid operation impacts as more solar resources are added to the electric power system. For Task 2.2, an effective, reliable approach to predicting solar energy availability for energy generation forecasts using the University of California, San Diego (UCSD) Sky Imager technology has been demonstrated. Granular cloud and ramp forecasts for the next 5 to 20 minutes over an area of 10 square miles were developed. Sky images taken every 30 seconds are processed to determine cloud locations and cloud motionmore » vectors yielding future cloud shadow locations respective to distributed generation or utility solar power plants in the area. The performance of the method depends on cloud characteristics. On days with more advective cloud conditions, the developed method outperforms persistence forecasts by up to 30% (based on mean absolute error). On days with dynamic conditions, the method performs worse than persistence. Sky Imagers hold promise for ramp forecasting and ramp mitigation in conjunction with inverter controls and energy storage. The pre-commercial Sky Imager solar forecasting algorithm was documented with licensing information and was a Sunshot website highlight.« less

Simulation of minimally invasive vascular interventions for training purposes.

PubMed

Alderliesten, Tanja; Konings, Maurits K; Niessen, Wiro J

2004-01-01

To master the skills required to perform minimally invasive vascular interventions, proper training is essential. A computer simulation environment has been developed to provide such training. The simulation is based on an algorithm specifically developed to simulate the motion of a guide wire--the main instrument used during these interventions--in the human vasculature. In this paper, the design and model of the computer simulation environment is described and first results obtained with phantom and patient data are presented. To simulate minimally invasive vascular interventions, a discrete representation of a guide wire is used which allows modeling of guide wires with different physical properties. An algorithm for simulating the propagation of a guide wire within a vascular system, on the basis of the principle of minimization of energy, has been developed. Both longitudinal translation and rotation are incorporated as possibilities for manipulating the guide wire. The simulation is based on quasi-static mechanics. Two types of energy are introduced: internal energy related to the bending of the guide wire, and external energy resulting from the elastic deformation of the vessel wall. A series of experiments were performed on phantom and patient data. Simulation results are qualitatively compared with 3D rotational angiography data. The results indicate plausible behavior of the simulation.

Mining Building Energy Management System Data Using Fuzzy Anomaly Detection and Linguistic Descriptions

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

Dumidu Wijayasekara; Ondrej Linda; Milos Manic

Building Energy Management Systems (BEMSs) are essential components of modern buildings that utilize digital control technologies to minimize energy consumption while maintaining high levels of occupant comfort. However, BEMSs can only achieve these energy savings when properly tuned and controlled. Since indoor environment is dependent on uncertain criteria such as weather, occupancy, and thermal state, performance of BEMS can be sub-optimal at times. Unfortunately, the complexity of BEMS control mechanism, the large amount of data available and inter-relations between the data can make identifying these sub-optimal behaviors difficult. This paper proposes a novel Fuzzy Anomaly Detection and Linguistic Description (Fuzzy-ADLD)more » based method for improving the understandability of BEMS behavior for improved state-awareness. The presented method is composed of two main parts: 1) detection of anomalous BEMS behavior and 2) linguistic representation of BEMS behavior. The first part utilizes modified nearest neighbor clustering algorithm and fuzzy logic rule extraction technique to build a model of normal BEMS behavior. The second part of the presented method computes the most relevant linguistic description of the identified anomalies. The presented Fuzzy-ADLD method was applied to real-world BEMS system and compared against a traditional alarm based BEMS. In six different scenarios, the Fuzzy-ADLD method identified anomalous behavior either as fast as or faster (an hour or more), that the alarm based BEMS. In addition, the Fuzzy-ADLD method identified cases that were missed by the alarm based system, demonstrating potential for increased state-awareness of abnormal building behavior.« less

Free-viewpoint video of human actors using multiple handheld Kinects.

PubMed

Ye, Genzhi; Liu, Yebin; Deng, Yue; Hasler, Nils; Ji, Xiangyang; Dai, Qionghai; Theobalt, Christian

2013-10-01

We present an algorithm for creating free-viewpoint video of interacting humans using three handheld Kinect cameras. Our method reconstructs deforming surface geometry and temporal varying texture of humans through estimation of human poses and camera poses for every time step of the RGBZ video. Skeletal configurations and camera poses are found by solving a joint energy minimization problem, which optimizes the alignment of RGBZ data from all cameras, as well as the alignment of human shape templates to the Kinect data. The energy function is based on a combination of geometric correspondence finding, implicit scene segmentation, and correspondence finding using image features. Finally, texture recovery is achieved through jointly optimization on spatio-temporal RGB data using matrix completion. As opposed to previous methods, our algorithm succeeds on free-viewpoint video of human actors under general uncontrolled indoor scenes with potentially dynamic background, and it succeeds even if the cameras are moving.

Assessing CO2 Mitigation Options Utilizing Detailed Electricity Characteristics and Including Renewable Generation

NASA Astrophysics Data System (ADS)

Bensaida, K.; Alie, Colin; Elkamel, A.; Almansoori, A.

2017-08-01

This paper presents a novel techno-economic optimization model for assessing the effectiveness of CO2 mitigation options for the electricity generation sub-sector that includes renewable energy generation. The optimization problem was formulated as a MINLP model using the GAMS modeling system. The model seeks the minimization of the power generation costs under CO2 emission constraints by dispatching power from low CO2 emission-intensity units. The model considers the detailed operation of the electricity system to effectively assess the performance of GHG mitigation strategies and integrates load balancing, carbon capture and carbon taxes as methods for reducing CO2 emissions. Two case studies are discussed to analyze the benefits and challenges of the CO2 reduction methods in the electricity system. The proposed mitigations options would not only benefit the environment, but they will as well improve the marginal cost of producing energy which represents an advantage for stakeholders.

Improving Signal-to-Noise Ratio in Scanning Transmission Electron Microscopy Energy-Dispersive X-Ray (STEM-EDX) Spectrum Images Using Single-Atomic-Column Cross-Correlation Averaging.

PubMed

Jeong, Jong Seok; Mkhoyan, K Andre

2016-06-01

Acquiring an atomic-resolution compositional map of crystalline specimens has become routine practice, thus opening possibilities for extracting subatomic information from such maps. A key challenge for achieving subatomic precision is the improvement of signal-to-noise ratio (SNR) of compositional maps. Here, we report a simple and reliable solution for achieving high-SNR energy-dispersive X-ray (EDX) spectroscopy spectrum images for individual atomic columns. The method is based on standard cross-correlation aided by averaging of single-column EDX maps with modifications in the reference image. It produces EDX maps with minimal specimen drift, beam drift, and scan distortions. Step-by-step procedures to determine a self-consistent reference map with a discussion on the reliability, stability, and limitations of the method are presented here.

A Cost-Effective Electric Vehicle Charging Method Designed For Residential Homes with Renewable Energy

NASA Astrophysics Data System (ADS)

Lie, T. T.; Liang, Xiuli; Haque, M. H.

2015-03-01

Most of the electrical infrastructure in use around the world today is decades old, and may be illsuited to widespread proliferation of personal Electric Vehicles (EVs) whose charging requirements will place increasing strain on grid demand. In order to reduce the pressure on the grid and taking benefits of off peak charging, this paper presents a smart and cost effective EV charging methodology for residential homes equipped with renewable energy resources such as Photovoltaic (PV) panels and battery. The proposed method ensures slower battery degradation and prevents overcharging. The performance of the proposed algorithm is verified by conducting simulation studies utilizing running data of Nissan Altra. From the simulation study results, the algorithm is shown to be effective and feasible which minimizes not only the charging cost but also can shift the charging time from peak value to off-peak time.

Marine microorganisms as potential biofactories for synthesis of metallic nanoparticles.

PubMed

Manivasagan, Panchanathan; Nam, Seung Yun; Oh, Junghwan

2016-11-01

The use of marine microorganisms as potential biofactories for green synthesis of metallic nanoparticles is a relatively new field of research with considerable prospects. This method is eco-friendly, time saving, and inexpensive and can be easily scaled up for large-scale synthesis. The increasing need to develop simple, nontoxic, clean, and environmentally safe production methods for nanoparticles and to decrease environmental impact, minimize waste, and increase energy productivity has become important in this field. Marine microorganisms are tiny organisms that live in marine ecosystems and account for >98% of biomass of the world's ocean. Marine microorganisms synthesize metallic nanoparticles either intracellularly or extracellularly. Marine microbially-produced metallic nanoparticles have received considerable attention in recent years because of their expected impact on various applications such as medicine, energy, electronic, and space industries. The present review discusses marine microorganisms as potential biofactories for the green synthesis of metallic nanoparticles and their potential applications.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

Hybrid High-Order methods for finite deformations of hyperelastic materials

NASA Astrophysics Data System (ADS)

Abbas, Mickaël; Ern, Alexandre; Pignet, Nicolas

2018-01-01

We devise and evaluate numerically Hybrid High-Order (HHO) methods for hyperelastic materials undergoing finite deformations. The HHO methods use as discrete unknowns piecewise polynomials of order k≥1 on the mesh skeleton, together with cell-based polynomials that can be eliminated locally by static condensation. The discrete problem is written as the minimization of a broken nonlinear elastic energy where a local reconstruction of the displacement gradient is used. Two HHO methods are considered: a stabilized method where the gradient is reconstructed as a tensor-valued polynomial of order k and a stabilization is added to the discrete energy functional, and an unstabilized method which reconstructs a stable higher-order gradient and circumvents the need for stabilization. Both methods satisfy the principle of virtual work locally with equilibrated tractions. We present a numerical study of the two HHO methods on test cases with known solution and on more challenging three-dimensional test cases including finite deformations with strong shear layers and cavitating voids. We assess the computational efficiency of both methods, and we compare our results to those obtained with an industrial software using conforming finite elements and to results from the literature. The two HHO methods exhibit robust behavior in the quasi-incompressible regime.

Numerical treatment for solving two-dimensional space-fractional advection-dispersion equation using meshless method

NASA Astrophysics Data System (ADS)

Cheng, Rongjun; Sun, Fengxin; Wei, Qi; Wang, Jufeng

2018-02-01

Space-fractional advection-dispersion equation (SFADE) can describe particle transport in a variety of fields more accurately than the classical models of integer-order derivative. Because of nonlocal property of integro-differential operator of space-fractional derivative, it is very challenging to deal with fractional model, and few have been reported in the literature. In this paper, a numerical analysis of the two-dimensional SFADE is carried out by the element-free Galerkin (EFG) method. The trial functions for the SFADE are constructed by the moving least-square (MLS) approximation. By the Galerkin weak form, the energy functional is formulated. Employing the energy functional minimization procedure, the final algebraic equations system is obtained. The Riemann-Liouville operator is discretized by the Grünwald formula. With center difference method, EFG method and Grünwald formula, the fully discrete approximation schemes for SFADE are established. Comparing with exact results and available results by other well-known methods, the computed approximate solutions are presented in the format of tables and graphs. The presented results demonstrate the validity, efficiency and accuracy of the proposed techniques. Furthermore, the error is computed and the proposed method has reasonable convergence rates in spatial and temporal discretizations.

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

Kim, Joyce Jihyun; Yin, Rongxin; Kiliccote, Sila

Open Automated Demand Response (OpenADR), an XML-based information exchange model, is used to facilitate continuous price-responsive operation and demand response participation for large commercial buildings in New York who are subject to the default day-ahead hourly pricing. We summarize the existing demand response programs in New York and discuss OpenADR communication, prioritization of demand response signals, and control methods. Building energy simulation models are developed and field tests are conducted to evaluate continuous energy management and demand response capabilities of two commercial buildings in New York City. Preliminary results reveal that providing machine-readable prices to commercial buildings can facilitate bothmore » demand response participation and continuous energy cost savings. Hence, efforts should be made to develop more sophisticated algorithms for building control systems to minimize customer's utility bill based on price and reliability information from the electricity grid.« less

Communication: Fitting potential energy surfaces with fundamental invariant neural network

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

Shao, Kejie; Chen, Jun; Zhao, Zhiqiang

A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energymore » surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.« less

Wavelet-based energy features for glaucomatous image classification.

PubMed

Dua, Sumeet; Acharya, U Rajendra; Chowriappa, Pradeep; Sree, S Vinitha

2012-01-01

Texture features within images are actively pursued for accurate and efficient glaucoma classification. Energy distribution over wavelet subbands is applied to find these important texture features. In this paper, we investigate the discriminatory potential of wavelet features obtained from the daubechies (db3), symlets (sym3), and biorthogonal (bio3.3, bio3.5, and bio3.7) wavelet filters. We propose a novel technique to extract energy signatures obtained using 2-D discrete wavelet transform, and subject these signatures to different feature ranking and feature selection strategies. We have gauged the effectiveness of the resultant ranked and selected subsets of features using a support vector machine, sequential minimal optimization, random forest, and naïve Bayes classification strategies. We observed an accuracy of around 93% using tenfold cross validations to demonstrate the effectiveness of these methods.

Review on recent developments on pulp and paper mill wastewater treatment.

PubMed

Kamali, Mohammadreza; Khodaparast, Zahra

2015-04-01

Economic benefits of the pulp and paper industry have led it to be one of the most important industrial sections in the world. Nevertheless, in recent years, pulp and paper mills are facing challenges with the energy efficiency mechanisms and management of the resulting pollutants, considering the environmental feedbacks and ongoing legal requirements. This study reviews and discusses the recent developments of affordable methods dealing with pulp and paper mill wastewaters. To this end, the current state of the various processes used for pulp and paper production from virgin or recovered fibers has been briefly reviewed. Also, the relevant contaminants have been investigated, considering the used raw materials and applied techniques as the subject for further discussion about the relevant suitable wastewater treatment methods. The results of the present study indicated that adopting the integrated methods, alongside a combination of biological (e.g., anaerobic digestion) and physicochemical (e.g., novel Fenton reactions) treatment methods, can be environmentally and economically preferable to minimize environmental contaminants and energy recycling. Copyright © 2014 Elsevier Inc. All rights reserved.

A supervoxel-based segmentation method for prostate MR images

NASA Astrophysics Data System (ADS)

Tian, Zhiqiang; Liu, LiZhi; Fei, Baowei

2015-03-01

Accurate segmentation of the prostate has many applications in prostate cancer diagnosis and therapy. In this paper, we propose a "Supervoxel" based method for prostate segmentation. The prostate segmentation problem is considered as assigning a label to each supervoxel. An energy function with data and smoothness terms is used to model the labeling process. The data term estimates the likelihood of a supervoxel belongs to the prostate according to a shape feature. The geometric relationship between two neighboring supervoxels is used to construct a smoothness term. A threedimensional (3D) graph cut method is used to minimize the energy function in order to segment the prostate. A 3D level set is then used to get a smooth surface based on the output of the graph cut. The performance of the proposed segmentation algorithm was evaluated with respect to the manual segmentation ground truth. The experimental results on 12 prostate volumes showed that the proposed algorithm yields a mean Dice similarity coefficient of 86.9%+/-3.2%. The segmentation method can be used not only for the prostate but also for other organs.

Predicting Envelope Leakage in Attached Dwellings

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

Faakye, O.; Arena, L.; Griffiths, D.

2013-07-01

The most common method for measuring air leakage is to use a single blower door to pressurize and/or depressurize the test unit. In detached housing, the test unit is the entire home and the single blower door measures air leakage to the outside. In attached housing, this 'single unit', 'total', or 'solo' test method measures both the air leakage between adjacent units through common surfaces as well air leakage to the outside. Measuring and minimizing this total leakage is recommended to avoid indoor air quality issues between units, reduce energy losses to the outside, reduce pressure differentials between units, andmore » control stack effect. However, two significant limitations of the total leakage measurement in attached housing are: for retrofit work, if total leakage is assumed to be all to the outside, the energy benefits of air sealing can be significantly over predicted; for new construction, the total leakage values may result in failing to meet an energy-based house tightness program criterion. The scope of this research is to investigate an approach for developing a viable simplified algorithm that can be used by contractors to assess energy efficiency program qualification and/or compliance based upon solo test results.« less

Contributions of metabolic and temporal costs to human gait selection.

PubMed

Summerside, Erik M; Kram, Rodger; Ahmed, Alaa A

2018-06-01

Humans naturally select several parameters within a gait that correspond with minimizing metabolic cost. Much less is understood about the role of metabolic cost in selecting between gaits. Here, we asked participants to decide between walking or running out and back to different gait specific markers. The distance of the walking marker was adjusted after each decision to identify relative distances where individuals switched gait preferences. We found that neither minimizing solely metabolic energy nor minimizing solely movement time could predict how the group decided between gaits. Of our twenty participants, six behaved in a way that tended towards minimizing metabolic energy, while eight favoured strategies that tended more towards minimizing movement time. The remaining six participants could not be explained by minimizing a single cost. We provide evidence that humans consider not just a single movement cost, but instead a weighted combination of these conflicting costs with their relative contributions varying across participants. Individuals who placed a higher relative value on time ran faster than individuals who placed a higher relative value on metabolic energy. Sensitivity to temporal costs also explained variability in an individual's preferred velocity as a function of increasing running distance. Interestingly, these differences in velocity both within and across participants were absent in walking, possibly due to a steeper metabolic cost of transport curve. We conclude that metabolic cost plays an essential, but not exclusive role in gait decisions. © 2018 The Author(s).

Minimizers with Bounded Action for the High-Dimensional Frenkel-Kontorova Model

NASA Astrophysics Data System (ADS)

Miao, Xue-Qing; Wang, Ya-Nan; Qin, Wen-Xin

In Aubry-Mather theory for monotone twist maps or for one-dimensional Frenkel-Kontorova (FK) model with nearest neighbor interactions, each global minimizer (minimal energy configuration) is naturally Birkhoff. However, this is not true for the one-dimensional FK model with non-nearest neighbor interactions or for the high-dimensional FK model. In this paper, we study the Birkhoff property of minimizers with bounded action for the high-dimensional FK model.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

An augmented Lagrangian trust region method for inclusion boundary reconstruction using ultrasound/electrical dual-modality tomography

NASA Astrophysics Data System (ADS)

Liang, Guanghui; Ren, Shangjie; Dong, Feng

2018-07-01

The ultrasound/electrical dual-modality tomography utilizes the complementarity of ultrasound reflection tomography (URT) and electrical impedance tomography (EIT) to improve the speed and accuracy of image reconstruction. Due to its advantages of no-invasive, no-radiation and low-cost, ultrasound/electrical dual-modality tomography has attracted much attention in the field of dual-modality imaging and has many potential applications in industrial and biomedical imaging. However, the data fusion of URT and EIT is difficult due to their different theoretical foundations and measurement principles. The most commonly used data fusion strategy in ultrasound/electrical dual-modality tomography is incorporating the structured information extracted from the URT into the EIT image reconstruction process through a pixel-based constraint. Due to the inherent non-linearity and ill-posedness of EIT, the reconstructed images from the strategy suffer from the low resolution, especially at the boundary of the observed inclusions. To improve this condition, an augmented Lagrangian trust region method is proposed to directly reconstruct the shapes of the inclusions from the ultrasound/electrical dual-modality measurements. In the proposed method, the shape of the target inclusion is parameterized by a radial shape model whose coefficients are used as the shape parameters. Then, the dual-modality shape inversion problem is formulated by an energy minimization problem in which the energy function derived from EIT is constrained by an ultrasound measurements model through an equality constraint equation. Finally, the optimal shape parameters associated with the optimal inclusion shape guesses are determined by minimizing the constrained cost function using the augmented Lagrangian trust region method. To evaluate the proposed method, numerical tests are carried out. Compared with single modality EIT, the proposed dual-modality inclusion boundary reconstruction method has a higher accuracy and is more robust to the measurement noise.

Evaluation of Amino Acid and Energy Utilization in Feedstuff for Swine and Poultry Diets

PubMed Central

Kong, C.; Adeola, O.

2014-01-01

An accurate feed formulation is essential for optimizing feed efficiency and minimizing feed cost for swine and poultry production. Because energy and amino acid (AA) account for the major cost of swine and poultry diets, a precise determination of the availability of energy and AA in feedstuffs is essential for accurate diet formulations. Therefore, the methodology for determining the availability of energy and AA should be carefully selected. The total collection and index methods are 2 major procedures for estimating the availability of energy and AA in feedstuffs for swine and poultry diets. The total collection method is based on the laborious production of quantitative records of feed intake and output, whereas the index method can avoid the laborious work, but greatly relies on accurate chemical analysis of index compound. The direct method, in which the test feedstuff in a diet is the sole source of the component of interest, is widely used to determine the digestibility of nutritional components in feedstuffs. In some cases, however, it may be necessary to formulate a basal diet and a test diet in which a portion of the basal diet is replaced by the feed ingredient to be tested because of poor palatability and low level of the interested component in the test ingredients. For the digestibility of AA, due to the confounding effect on AA composition of protein in feces by microorganisms in the hind gut, ileal digestibility rather than fecal digestibility has been preferred as the reliable method for estimating AA digestibility. Depending on the contribution of ileal endogenous AA losses in the ileal digestibility calculation, ileal digestibility estimates can be expressed as apparent, standardized, and true ileal digestibility, and are usually determined using the ileal cannulation method for pigs and the slaughter method for poultry. Among these digestibility estimates, the standardized ileal AA digestibility that corrects apparent ileal digestibility for basal endogenous AA losses, provides appropriate information for the formulation of swine and poultry diets. The total quantity of energy in feedstuffs can be partitioned into different components including gross energy (GE), digestible energy (DE), metabolizable energy (ME), and net energy based on the consideration of sequential energy losses during digestion and metabolism from GE in feeds. For swine, the total collection method is suggested for determining DE and ME in feedstuffs whereas for poultry the classical ME assay and the precision-fed method are applicable. Further investigation for the utilization of ME may be conducted by measuring either heat production or energy retention using indirect calorimetry or comparative slaughter method, respectively. This review provides information on the methodology used to determine accurate estimates of AA and energy availability for formulating swine and poultry diets. PMID:25050031

Evaluation of amino Acid and energy utilization in feedstuff for Swine and poultry diets.

PubMed

Kong, C; Adeola, O

2014-07-01

An accurate feed formulation is essential for optimizing feed efficiency and minimizing feed cost for swine and poultry production. Because energy and amino acid (AA) account for the major cost of swine and poultry diets, a precise determination of the availability of energy and AA in feedstuffs is essential for accurate diet formulations. Therefore, the methodology for determining the availability of energy and AA should be carefully selected. The total collection and index methods are 2 major procedures for estimating the availability of energy and AA in feedstuffs for swine and poultry diets. The total collection method is based on the laborious production of quantitative records of feed intake and output, whereas the index method can avoid the laborious work, but greatly relies on accurate chemical analysis of index compound. The direct method, in which the test feedstuff in a diet is the sole source of the component of interest, is widely used to determine the digestibility of nutritional components in feedstuffs. In some cases, however, it may be necessary to formulate a basal diet and a test diet in which a portion of the basal diet is replaced by the feed ingredient to be tested because of poor palatability and low level of the interested component in the test ingredients. For the digestibility of AA, due to the confounding effect on AA composition of protein in feces by microorganisms in the hind gut, ileal digestibility rather than fecal digestibility has been preferred as the reliable method for estimating AA digestibility. Depending on the contribution of ileal endogenous AA losses in the ileal digestibility calculation, ileal digestibility estimates can be expressed as apparent, standardized, and true ileal digestibility, and are usually determined using the ileal cannulation method for pigs and the slaughter method for poultry. Among these digestibility estimates, the standardized ileal AA digestibility that corrects apparent ileal digestibility for basal endogenous AA losses, provides appropriate information for the formulation of swine and poultry diets. The total quantity of energy in feedstuffs can be partitioned into different components including gross energy (GE), digestible energy (DE), metabolizable energy (ME), and net energy based on the consideration of sequential energy losses during digestion and metabolism from GE in feeds. For swine, the total collection method is suggested for determining DE and ME in feedstuffs whereas for poultry the classical ME assay and the precision-fed method are applicable. Further investigation for the utilization of ME may be conducted by measuring either heat production or energy retention using indirect calorimetry or comparative slaughter method, respectively. This review provides information on the methodology used to determine accurate estimates of AA and energy availability for formulating swine and poultry diets.

Cosmic Ray Energy Determination by the Reduced-Opening Angle Method

NASA Technical Reports Server (NTRS)

Gregory, John C.

1998-01-01

The reduced opening angle technique offers a simple way with minimal model dependence to measure cosmic ray energies over a broad range with out any normalization uncertainties. The emulsion film and CR39 detectors proposed are well established techniques and should perform adequately. The analysis method depends on accurate automatic scanning of the CR39 plates. UAH have developed such a capability. With the proposed geometry energy measurements to approx. 5 TeV/a can be made. The expected iron event rate (E greater than or equal to 500 GeV/a) is 10/sq m day. The expected energy resolution, from accelerator calibrations at 200 GeV/a, is -50% to +80%. Since the absolute flux has some sensitivity to the assumed power law index it is essential that good energy resolution is obtained. The expected charge resolution is approx. 0.3 charge units for the CNO group falling to approx. 1 charge unit for the iron group. A suitable event trigger would be a measurable (greater than 2 micrometer) deflected heavy (Z greater than 2) fragment. One potential background is electromagnetic dissociation that predominantly couples to individual protons or alphas. Although the cross- sections can be appreciable such events will not pass the event trigger.

Algae façade as green building method: application of algae as a method to meet the green building regulation

NASA Astrophysics Data System (ADS)

Poerbo, Heru W.; Martokusumo, Widjaja; Donny Koerniawan, M.; Aulia Ardiani, Nissa; Krisanti, Susan

2017-12-01

The Local Government of Bandung city has stipulated a Green Building regulation through the Peraturan Walikota Number 1023/2016. Signed by the mayor in October 2016, Bandung became the first city in Indonesia that put green building as mandatory requirement in the building permit (IMB) process. Green Building regulation is intended to have more efficient consumption of energy and water, improved indoor air quality, management of liquid and solid waste etc. This objective is attained through various design method in building envelope, ventilation and air conditioning system, lighting, indoor transportation system, and electrical system. To minimize energy consumption of buildings that have large openings, sun shading device is often utilized together with low-E glass panes. For buildings in hot humid tropical climate, this method reduces indoor air temperature and thus requires less energy for air conditioning. Indoor air quality is often done by monitoring the carbon dioxide levels. Application of algae as part of building system façade has recently been introduced as replacement of large glass surface in the building façade. Algae are not yet included in the green building regulation because it is relatively new. The research will investigate, with the help of the modelling process and extensive literature, how effective is the implementation of algae in building façade to reduce energy consumption and improve its indoor air quality. This paper is written based on the design of ITB Innovation Park as an ongoing architectural design-based research how the algae-integrated building façade affects the energy consumption.

Determination of structure and properties of molecular crystals from first principles.

PubMed

Szalewicz, Krzysztof

2014-11-18

CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be extrapolated to such cases. As an alternative to applying SAPT(DFT) in crystal structure calculations, one can use supermolecular DFT interaction energies combined with scaled dispersion energies computed from simple atom-atom functions, that is, use the so-called DFT+D approach. Whereas the standard DFT methods fail for intermolecular interactions, DFT+D performs reasonably well since the dispersion correction is used not only to provide the missing dispersion contribution but also to fix other deficiencies of DFT. The latter cancellation of errors is unphysical and can be avoided by applying the so-called dispersionless density functional, dlDF. In this case, the dispersion energies are added without any scaling. The dlDF+D method is also one of the best performing DFT+D methods. The SAPT(DFT)-based approach has been applied so far only to crystals with rigid monomers. It can be extended to partly flexible monomers, that is, to monomers with only a few internal coordinates allowed to vary. However, the costs will increase relative to rigid monomer cases since the number of grid points increases exponentially with the number of dimensions. One way around this problem is to construct force fields with approximate couplings between inter- and intramonomer degrees of freedom. Another way is to calculate interaction energies (and possibly forces) "on the fly", i.e., in each step of lattice energy minimization procedure. Such an approach would be prohibitively expensive if it replaced analytic force fields at all stages of the crystal predictions procedure, but it can be used to optimize a few dozen candidate structures determined by other methods.

Development of Biologically Modified Anodes for Energy Harvesting Using Microbial Fuel Cells

DTIC Science & Technology

2012-09-01

also robust and conductive. 2. MATERIALS AND METHODS Artificial, conductive biofilms were prepared of both yeast and bacteria from the genera...written software using LabView. 2.1 Yeast Yeast biofilms were all prepared using a minimal media referred to as M9 with glucose added. M9 consists... yeast was cultured in the presence of a carbon felt electrode (~1cm X4cm) with a titanium wire as the electrical lead. 7 micron carbon fiber was

Method of sputter etching a surface

DOEpatents

Henager, Jr., Charles H.

1984-01-01

The surface of a target is textured by co-sputter etching the target surface with a seed material adjacent thereto, while the target surface is maintained at a pre-selected temperature. By pre-selecting the temperature of the surface while sputter etching, it is possible to predetermine the reflectance properties of the etched surface. The surface may be textured to absorb sunlight efficiently and have minimal emittance in the infrared region so as to be well-suited for use as a solar absorber for photothermal energy conversion.

Method of sputter etching a surface

DOEpatents

Henager, C.H. Jr.

1984-02-14

The surface of a target is textured by co-sputter etching the target surface with a seed material adjacent thereto, while the target surface is maintained at a pre-selected temperature. By pre-selecting the temperature of the surface while sputter etching, it is possible to predetermine the reflectance properties of the etched surface. The surface may be textured to absorb sunlight efficiently and have minimal emittance in the infrared region so as to be well-suited for use as a solar absorber for photothermal energy conversion. 4 figs.

Statistical Mechanics and Dynamics of the Outer Solar System.I. The Jupiter/Saturn Zone

NASA Technical Reports Server (NTRS)

Grazier, K. R.; Newman, W. I.; Kaula, W. M.; Hyman, J. M.

1996-01-01

We report on numerical simulations designed to understand how the solar system evolved through a winnowing of planetesimals accreeted from the early solar nebula. This sorting process is driven by the energy and angular momentum and continues to the present day. We reconsider the existence and importance of stable niches in the Jupiter/Saturn Zone using greatly improved numerical techniques based on high-order optimized multi-step integration schemes coupled to roundoff error minimizing methods.

Reduced-impact sliding pressure control valve for pneumatic hammer drill

DOEpatents

Polsky, Yarom [Oak Ridge, TN; Grubelich, Mark C [Albuquerque, NM; Vaughn, Mark R [Albuquerque, NM

2012-05-15

A method and means of minimizing the effect of elastic valve recoil in impact applications, such as percussive drilling, where sliding spool valves used inside the percussive device are subject to poor positioning control due to elastic recoil effects experienced when the valve impacts a stroke limiting surface. The improved valve design reduces the reflected velocity of the valve by using either an energy damping material, or a valve assembly with internal damping built-in, to dissipate the compression stress wave produced during impact.

Electric load shape benchmarking for small- and medium-sized commercial buildings

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

Luo, Xuan; Hong, Tianzhen; Chen, Yixing

Small- and medium-sized commercial buildings owners and utility managers often look for opportunities for energy cost savings through energy efficiency and energy waste minimization. However, they currently lack easy access to low-cost tools that help interpret the massive amount of data needed to improve understanding of their energy use behaviors. Benchmarking is one of the techniques used in energy audits to identify which buildings are priorities for an energy analysis. Traditional energy performance indicators, such as the energy use intensity (annual energy per unit of floor area), consider only the total annual energy consumption, lacking consideration of the fluctuation ofmore » energy use behavior over time, which reveals the time of use information and represents distinct energy use behaviors during different time spans. To fill the gap, this study developed a general statistical method using 24-hour electric load shape benchmarking to compare a building or business/tenant space against peers. Specifically, the study developed new forms of benchmarking metrics and data analysis methods to infer the energy performance of a building based on its load shape. We first performed a data experiment with collected smart meter data using over 2,000 small- and medium-sized businesses in California. We then conducted a cluster analysis of the source data, and determined and interpreted the load shape features and parameters with peer group analysis. Finally, we implemented the load shape benchmarking feature in an open-access web-based toolkit (the Commercial Building Energy Saver) to provide straightforward and practical recommendations to users. The analysis techniques were generic and flexible for future datasets of other building types and in other utility territories.« less

Electric load shape benchmarking for small- and medium-sized commercial buildings

DOE PAGES

Luo, Xuan; Hong, Tianzhen; Chen, Yixing; ...

2017-07-28

Small- and medium-sized commercial buildings owners and utility managers often look for opportunities for energy cost savings through energy efficiency and energy waste minimization. However, they currently lack easy access to low-cost tools that help interpret the massive amount of data needed to improve understanding of their energy use behaviors. Benchmarking is one of the techniques used in energy audits to identify which buildings are priorities for an energy analysis. Traditional energy performance indicators, such as the energy use intensity (annual energy per unit of floor area), consider only the total annual energy consumption, lacking consideration of the fluctuation ofmore » energy use behavior over time, which reveals the time of use information and represents distinct energy use behaviors during different time spans. To fill the gap, this study developed a general statistical method using 24-hour electric load shape benchmarking to compare a building or business/tenant space against peers. Specifically, the study developed new forms of benchmarking metrics and data analysis methods to infer the energy performance of a building based on its load shape. We first performed a data experiment with collected smart meter data using over 2,000 small- and medium-sized businesses in California. We then conducted a cluster analysis of the source data, and determined and interpreted the load shape features and parameters with peer group analysis. Finally, we implemented the load shape benchmarking feature in an open-access web-based toolkit (the Commercial Building Energy Saver) to provide straightforward and practical recommendations to users. The analysis techniques were generic and flexible for future datasets of other building types and in other utility territories.« less

Residential Consumer-Centric Demand-Side Management Based on Energy Disaggregation-Piloting Constrained Swarm Intelligence: Towards Edge Computing

PubMed Central

Hu, Yu-Chen

2018-01-01

The emergence of smart Internet of Things (IoT) devices has highly favored the realization of smart homes in a down-stream sector of a smart grid. The underlying objective of Demand Response (DR) schemes is to actively engage customers to modify their energy consumption on domestic appliances in response to pricing signals. Domestic appliance scheduling is widely accepted as an effective mechanism to manage domestic energy consumption intelligently. Besides, to residential customers for DR implementation, maintaining a balance between energy consumption cost and users’ comfort satisfaction is a challenge. Hence, in this paper, a constrained Particle Swarm Optimization (PSO)-based residential consumer-centric load-scheduling method is proposed. The method can be further featured with edge computing. In contrast with cloud computing, edge computing—a method of optimizing cloud computing technologies by driving computing capabilities at the IoT edge of the Internet as one of the emerging trends in engineering technology—addresses bandwidth-intensive contents and latency-sensitive applications required among sensors and central data centers through data analytics at or near the source of data. A non-intrusive load-monitoring technique proposed previously is utilized to automatic determination of physical characteristics of power-intensive home appliances from users’ life patterns. The swarm intelligence, constrained PSO, is used to minimize the energy consumption cost while considering users’ comfort satisfaction for DR implementation. The residential consumer-centric load-scheduling method proposed in this paper is evaluated under real-time pricing with inclining block rates and is demonstrated in a case study. The experimentation reported in this paper shows the proposed residential consumer-centric load-scheduling method can re-shape loads by home appliances in response to DR signals. Moreover, a phenomenal reduction in peak power consumption is achieved by 13.97%. PMID:29702607

FDD Massive MIMO Channel Estimation With Arbitrary 2D-Array Geometry

NASA Astrophysics Data System (ADS)

Dai, Jisheng; Liu, An; Lau, Vincent K. N.

2018-05-01

This paper addresses the problem of downlink channel estimation in frequency-division duplexing (FDD) massive multiple-input multiple-output (MIMO) systems. The existing methods usually exploit hidden sparsity under a discrete Fourier transform (DFT) basis to estimate the cdownlink channel. However, there are at least two shortcomings of these DFT-based methods: 1) they are applicable to uniform linear arrays (ULAs) only, since the DFT basis requires a special structure of ULAs, and 2) they always suffer from a performance loss due to the leakage of energy over some DFT bins. To deal with the above shortcomings, we introduce an off-grid model for downlink channel sparse representation with arbitrary 2D-array antenna geometry, and propose an efficient sparse Bayesian learning (SBL) approach for the sparse channel recovery and off-grid refinement. The main idea of the proposed off-grid method is to consider the sampled grid points as adjustable parameters. Utilizing an in-exact block majorization-minimization (MM) algorithm, the grid points are refined iteratively to minimize the off-grid gap. Finally, we further extend the solution to uplink-aided channel estimation by exploiting the angular reciprocity between downlink and uplink channels, which brings enhanced recovery performance.

Monitoring of the stability of underground workings in Polish copper mines conditions

NASA Astrophysics Data System (ADS)

Fuławka, Krzysztof; Mertuszka, Piotr; Pytel, Witold

2018-01-01

One of the problems associated with the excavation of deposit in underground mines is the local disturbance in a state of unstable equilibrium results in the sudden release of energy, mainly in the form of roof falls. The scale and intensity of this type of events depends on a number of factors. To minimize the risk of instability occurrence, continuous observations of the roof strata condition are recommended. Different roof strata observation methods used in the Polish copper mines have been analysed within the framework of presented paper. In addition, selected prospective methods, which could significantly increase efficiency of rock fall prevention are presented.

Real-time segmentation in 4D ultrasound with continuous max-flow

NASA Astrophysics Data System (ADS)

Rajchl, M.; Yuan, J.; Peters, T. M.

2012-02-01

We present a novel continuous Max-Flow based method to segment the inner left ventricular wall from 3D trans-esophageal echocardiography image sequences, which minimizes an energy functional encoding two Fisher-Tippett distributions and a geometrical constraint in form of a Euclidean distance map in a numerically efficient and accurate way. After initialization the method is fully automatic and is able to perform at up to 10Hz making it available for image-guided interventions. Results are shown on 4D TEE data sets from 18 patients with pathological cardiac conditions and the speed of the algorithm is assessed under a variety of conditions.

From molecule to solid: The prediction of organic crystal structures

NASA Astrophysics Data System (ADS)

Dzyabchenko, A. V.

2008-10-01

A method for predicting the structure of a molecular crystal based on the systematic search for a global potential energy minimum is considered. The method takes into account unequal occurrences of the structural classes of organic crystals and symmetry of the multidimensional configuration space. The programs of global minimization PMC, comparison of crystal structures CRYCOM, and approximation to the distributions of the electrostatic potentials of molecules FitMEP are presented as tools for numerically solving the problem. Examples of predicted structures substantiated experimentally and the experience of author’s participation in international tests of crystal structure prediction organized by the Cambridge Crystallographic Data Center (Cambridge, UK) are considered.