Energy expenditure in adolescents playing new generation computer games.

PubMed

Graves, Lee; Stratton, Gareth; Ridgers, N D; Cable, N T

2008-07-01

To compare the energy expenditure of adolescents when playing sedentary and new generation active computer games. Cross sectional comparison of four computer games. Setting Research laboratories. Six boys and five girls aged 13-15 years. Participants were fitted with a monitoring device validated to predict energy expenditure. They played four computer games for 15 minutes each. One of the games was sedentary (XBOX 360) and the other three were active (Wii Sports). Predicted energy expenditure, compared using repeated measures analysis of variance. Mean (standard deviation) predicted energy expenditure when playing Wii Sports bowling (190.6 (22.2) kl/kg/min), tennis (202.5 (31.5) kl/kg/min), and boxing (198.1 (33.9) kl/kg/min) was significantly greater than when playing sedentary games (125.5 (13.7) kl/kg/min) (P<0.001). Predicted energy expenditure was at least 65.1 (95% confidence interval 47.3 to 82.9) kl/kg/min greater when playing active rather than sedentary games. Playing new generation active computer games uses significantly more energy than playing sedentary computer games but not as much energy as playing the sport itself. The energy used when playing active Wii Sports games was not of high enough intensity to contribute towards the recommended daily amount of exercise in children.

COMPARE : a method for analyzing investment alternatives in industrial wood and bark energy systems

Treesearch

Peter J. Ince

1983-01-01

COMPARE is a FORTRAN computer program resulting from a study to develop methods for comparative economic analysis of alternatives in industrial wood and bark energy systems. COMPARE provides complete guidelines for economic analysis of wood and bark energy systems. As such, COMPARE can be useful to those who have only basic familiarity with investment analysis of wood...

Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads.

PubMed

Stone, John E; Hallock, Michael J; Phillips, James C; Peterson, Joseph R; Luthey-Schulten, Zaida; Schulten, Klaus

2016-05-01

Many of the continuing scientific advances achieved through computational biology are predicated on the availability of ongoing increases in computational power required for detailed simulation and analysis of cellular processes on biologically-relevant timescales. A critical challenge facing the development of future exascale supercomputer systems is the development of new computing hardware and associated scientific applications that dramatically improve upon the energy efficiency of existing solutions, while providing increased simulation, analysis, and visualization performance. Mobile computing platforms have recently become powerful enough to support interactive molecular visualization tasks that were previously only possible on laptops and workstations, creating future opportunities for their convenient use for meetings, remote collaboration, and as head mounted displays for immersive stereoscopic viewing. We describe early experiences adapting several biomolecular simulation and analysis applications for emerging heterogeneous computing platforms that combine power-efficient system-on-chip multi-core CPUs with high-performance massively parallel GPUs. We present low-cost power monitoring instrumentation that provides sufficient temporal resolution to evaluate the power consumption of individual CPU algorithms and GPU kernels. We compare the performance and energy efficiency of scientific applications running on emerging platforms with results obtained on traditional platforms, identify hardware and algorithmic performance bottlenecks that affect the usability of these platforms, and describe avenues for improving both the hardware and applications in pursuit of the needs of molecular modeling tasks on mobile devices and future exascale computers.

The building loads analysis system thermodynamics (BLAST) program, Version 2. 0: input booklet. Final report

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

Sowell, E.

1979-06-01

The Building Loads Analysis and System Thermodynamics (BLAST) program is a comprehensive set of subprograms for predicting energy consumption in buildings. There are three major subprograms: (1) the space load predicting subprogram, which computes hourly space loads in a building or zone based on user input and hourly weather data; (2) the air distribution system simulation subprogram, which uses the computed space load and user inputs describing the building air-handling system to calculate hot water or steam, chilled water, and electric energy demands; and (3) the central plant simulation program, which simulates boilers, chillers, onsite power generating equipment and solarmore » energy systems and computes monthly and annual fuel and electrical power consumption and plant life cycle cost.« less

Fast mean and variance computation of the diffuse sound transmission through finite-sized thick and layered wall and floor systems

NASA Astrophysics Data System (ADS)

Decraene, Carolina; Dijckmans, Arne; Reynders, Edwin P. B.

2018-05-01

A method is developed for computing the mean and variance of the diffuse field sound transmission loss of finite-sized layered wall and floor systems that consist of solid, fluid and/or poroelastic layers. This is achieved by coupling a transfer matrix model of the wall or floor to statistical energy analysis subsystem models of the adjacent room volumes. The modal behavior of the wall is approximately accounted for by projecting the wall displacement onto a set of sinusoidal lateral basis functions. This hybrid modal transfer matrix-statistical energy analysis method is validated on multiple wall systems: a thin steel plate, a polymethyl methacrylate panel, a thick brick wall, a sandwich panel, a double-leaf wall with poro-elastic material in the cavity, and a double glazing. The predictions are compared with experimental data and with results obtained using alternative prediction methods such as the transfer matrix method with spatial windowing, the hybrid wave based-transfer matrix method, and the hybrid finite element-statistical energy analysis method. These comparisons confirm the prediction accuracy of the proposed method and the computational efficiency against the conventional hybrid finite element-statistical energy analysis method.

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

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

Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch

2016-07-21

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This methodmore » allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.« less

Comparison of energy expenditure in adolescents when playing new generation and sedentary computer games: cross sectional study

PubMed Central

2007-01-01

Objective To compare the energy expenditure of adolescents when playing sedentary and new generation active computer games. Design Cross sectional comparison of four computer games. Setting Research laboratories. Participants Six boys and five girls aged 13-15 years. Procedure Participants were fitted with a monitoring device validated to predict energy expenditure. They played four computer games for 15 minutes each. One of the games was sedentary (XBOX 360) and the other three were active (Wii Sports). Main outcome measure Predicted energy expenditure, compared using repeated measures analysis of variance. Results Mean (standard deviation) predicted energy expenditure when playing Wii Sports bowling (190.6 (22.2) kJ/kg/min), tennis (202.5 (31.5) kJ/kg/min), and boxing (198.1 (33.9) kJ/kg/min) was significantly greater than when playing sedentary games (125.5 (13.7) kJ/kg/min) (P<0.001). Predicted energy expenditure was at least 65.1 (95% confidence interval 47.3 to 82.9) kJ/kg/min greater when playing active rather than sedentary games. Conclusions Playing new generation active computer games uses significantly more energy than playing sedentary computer games but not as much energy as playing the sport itself. The energy used when playing active Wii Sports games was not of high enough intensity to contribute towards the recommended daily amount of exercise in children. PMID:18156227

Comparison of energy expenditure in adolescents when playing new generation and sedentary computer games: cross sectional study.

PubMed

Graves, Lee; Stratton, Gareth; Ridgers, N D; Cable, N T

2007-12-22

To compare the energy expenditure of adolescents when playing sedentary and new generation active computer games. Cross sectional comparison of four computer games. Research laboratories. Six boys and five girls aged 13-15 years. Procedure Participants were fitted with a monitoring device validated to predict energy expenditure. They played four computer games for 15 minutes each. One of the games was sedentary (XBOX 360) and the other three were active (Wii Sports). Predicted energy expenditure, compared using repeated measures analysis of variance. Mean (standard deviation) predicted energy expenditure when playing Wii Sports bowling (190.6 (22.2) kJ/kg/min), tennis (202.5 (31.5) kJ/kg/min), and boxing (198.1 (33.9) kJ/kg/min) was significantly greater than when playing sedentary games (125.5 (13.7) kJ/kg/min) (P<0.001). Predicted energy expenditure was at least 65.1 (95% confidence interval 47.3 to 82.9) kJ/kg/min greater when playing active rather than sedentary games. Playing new generation active computer games uses significantly more energy than playing sedentary computer games but not as much energy as playing the sport itself. The energy used when playing active Wii Sports games was not of high enough intensity to contribute towards the recommended daily amount of exercise in children.

Computer codes for checking, plotting and processing of neutron cross-section covariance data and their application

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

Sartori, E.; Roussin, R.W.

This paper presents a brief review of computer codes concerned with checking, plotting, processing and using of covariances of neutron cross-section data. It concentrates on those available from the computer code information centers of the United States and the OECD/Nuclear Energy Agency. Emphasis will be placed also on codes using covariances for specific applications such as uncertainty analysis, data adjustment and data consistency analysis. Recent evaluations contain neutron cross section covariance information for all isotopes of major importance for technological applications of nuclear energy. It is therefore important that the available software tools needed for taking advantage of this informationmore » are widely known as hey permit the determination of better safety margins and allow the optimization of more economic, I designs of nuclear energy systems.« less

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

Friese, Ryan; Khemka, Bhavesh; Maciejewski, Anthony A

Rising costs of energy consumption and an ongoing effort for increases in computing performance are leading to a significant need for energy-efficient computing. Before systems such as supercomputers, servers, and datacenters can begin operating in an energy-efficient manner, the energy consumption and performance characteristics of the system must be analyzed. In this paper, we provide an analysis framework that will allow a system administrator to investigate the tradeoffs between system energy consumption and utility earned by a system (as a measure of system performance). We model these trade-offs as a bi-objective resource allocation problem. We use a popular multi-objective geneticmore » algorithm to construct Pareto fronts to illustrate how different resource allocations can cause a system to consume significantly different amounts of energy and earn different amounts of utility. We demonstrate our analysis framework using real data collected from online benchmarks, and further provide a method to create larger data sets that exhibit similar heterogeneity characteristics to real data sets. This analysis framework can provide system administrators with insight to make intelligent scheduling decisions based on the energy and utility needs of their systems.« less

Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads

PubMed Central

Stone, John E.; Hallock, Michael J.; Phillips, James C.; Peterson, Joseph R.; Luthey-Schulten, Zaida; Schulten, Klaus

2016-01-01

Many of the continuing scientific advances achieved through computational biology are predicated on the availability of ongoing increases in computational power required for detailed simulation and analysis of cellular processes on biologically-relevant timescales. A critical challenge facing the development of future exascale supercomputer systems is the development of new computing hardware and associated scientific applications that dramatically improve upon the energy efficiency of existing solutions, while providing increased simulation, analysis, and visualization performance. Mobile computing platforms have recently become powerful enough to support interactive molecular visualization tasks that were previously only possible on laptops and workstations, creating future opportunities for their convenient use for meetings, remote collaboration, and as head mounted displays for immersive stereoscopic viewing. We describe early experiences adapting several biomolecular simulation and analysis applications for emerging heterogeneous computing platforms that combine power-efficient system-on-chip multi-core CPUs with high-performance massively parallel GPUs. We present low-cost power monitoring instrumentation that provides sufficient temporal resolution to evaluate the power consumption of individual CPU algorithms and GPU kernels. We compare the performance and energy efficiency of scientific applications running on emerging platforms with results obtained on traditional platforms, identify hardware and algorithmic performance bottlenecks that affect the usability of these platforms, and describe avenues for improving both the hardware and applications in pursuit of the needs of molecular modeling tasks on mobile devices and future exascale computers. PMID:27516922

A mechanical energy analysis of gait initiation

NASA Technical Reports Server (NTRS)

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

1999-01-01

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

Scholarly literature and the press: scientific impact and social perception of physics computing

NASA Astrophysics Data System (ADS)

Pia, M. G.; Basaglia, T.; Bell, Z. W.; Dressendorfer, P. V.

2014-06-01

The broad coverage of the search for the Higgs boson in the mainstream media is a relative novelty for high energy physics (HEP) research, whose achievements have traditionally been limited to scholarly literature. This paper illustrates the results of a scientometric analysis of HEP computing in scientific literature, institutional media and the press, and a comparative overview of similar metrics concerning representative particle physics measurements. The picture emerging from these scientometric data documents the relationship between the scientific impact and the social perception of HEP physics research versus that of HEP computing. The results of this analysis suggest that improved communication of the scientific and social role of HEP computing via press releases from the major HEP laboratories would be beneficial to the high energy physics community.

Tertiary structure-based analysis of microRNA–target interactions

PubMed Central

Gan, Hin Hark; Gunsalus, Kristin C.

2013-01-01

Current computational analysis of microRNA interactions is based largely on primary and secondary structure analysis. Computationally efficient tertiary structure-based methods are needed to enable more realistic modeling of the molecular interactions underlying miRNA-mediated translational repression. We incorporate algorithms for predicting duplex RNA structures, ionic strength effects, duplex entropy and free energy, and docking of duplex–Argonaute protein complexes into a pipeline to model and predict miRNA–target duplex binding energies. To ensure modeling accuracy and computational efficiency, we use an all-atom description of RNA and a continuum description of ionic interactions using the Poisson–Boltzmann equation. Our method predicts the conformations of two constructs of Caenorhabditis elegans let-7 miRNA–target duplexes to an accuracy of ∼3.8 Å root mean square distance of their NMR structures. We also show that the computed duplex formation enthalpies, entropies, and free energies for eight miRNA–target duplexes agree with titration calorimetry data. Analysis of duplex–Argonaute docking shows that structural distortions arising from single-base-pair mismatches in the seed region influence the activity of the complex by destabilizing both duplex hybridization and its association with Argonaute. Collectively, these results demonstrate that tertiary structure-based modeling of miRNA interactions can reveal structural mechanisms not accessible with current secondary structure-based methods. PMID:23417009

Energy conservation and analysis and evaluation. [specifically at Slidell Computer Complex

NASA Technical Reports Server (NTRS)

1976-01-01

The survey assembled and made recommendations directed at conserving utilities and reducing the use of energy at the Slidell Computer Complex. Specific items included were: (1) scheduling and controlling the use of gas and electricity, (2) building modifications to reduce energy, (3) replacement of old, inefficient equipment, (4) modifications to control systems, (5) evaluations of economizer cycles in HVAC systems, and (6) corrective settings for thermostats, ductstats, and other temperature and pressure control devices.

Proceedings of the NASTRAN (Tradename) Users’ Colloquium (17th) Held in San Antonio, Texas on 24-28 April 1989

DTIC Science & Technology

1989-03-01

statistical energy analysis , the finite clement method, and the power flow method. Experimental solutions are the most common in the literature. The authors of...to the added weights and inertias of the transducers attached to an experimental structure. Statistical energy analysis (SEA) is a computational method...Analysis and Diagnosis," Journal of Sound and Vibration, Vol. 115, No. 3, pp. 405-422 (1987). 8. Lyon, R.L., Statistical Energy Analysis of Dynamical Systems

Digital computer simulation of inductor-energy-storage dc-to-dc converters with closed-loop regulators

NASA Technical Reports Server (NTRS)

Ohri, A. K.; Owen, H. A.; Wilson, T. G.; Rodriguez, G. E.

1974-01-01

The simulation of converter-controller combinations by means of a flexible digital computer program which produces output to a graphic display is discussed. The procedure is an alternative to mathematical analysis of converter systems. The types of computer programming involved in the simulation are described. Schematic diagrams, state equations, and output equations are displayed for four basic forms of inductor-energy-storage dc to dc converters. Mathematical models are developed to show the relationship of the parameters.

Energy balance and the composition of weight loss during prolonged space flight

NASA Technical Reports Server (NTRS)

Leonard, J. I.

1982-01-01

Integrated metabolic balance analysis, Skylab integrated metabolic balance analysis and computer simulation of fluid-electrolyte responses to zero-g, overall mission weight and tissue losses, energy balance, diet and exercise, continuous changes, electrolyte losses, caloric and exercise requirements, and body composition are discussed.

TEMPEST: A computer code for three-dimensional analysis of transient fluid dynamics

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

Fort, J.A.

TEMPEST (Transient Energy Momentum and Pressure Equations Solutions in Three dimensions) is a powerful tool for solving engineering problems in nuclear energy, waste processing, chemical processing, and environmental restoration because it analyzes and illustrates 3-D time-dependent computational fluid dynamics and heat transfer analysis. It is a family of codes with two primary versions, a N- Version (available to public) and a T-Version (not currently available to public). This handout discusses its capabilities, applications, numerical algorithms, development status, and availability and assistance.

Thermodynamic free energy methods to investigate shape transitions in bilayer membranes.

PubMed

Ramakrishnan, N; Tourdot, Richard W; Radhakrishnan, Ravi

2016-06-01

The conformational free energy landscape of a system is a fundamental thermodynamic quantity of importance particularly in the study of soft matter and biological systems, in which the entropic contributions play a dominant role. While computational methods to delineate the free energy landscape are routinely used to analyze the relative stability of conformational states, to determine phase boundaries, and to compute ligand-receptor binding energies its use in problems involving the cell membrane is limited. Here, we present an overview of four different free energy methods to study morphological transitions in bilayer membranes, induced either by the action of curvature remodeling proteins or due to the application of external forces. Using a triangulated surface as a model for the cell membrane and using the framework of dynamical triangulation Monte Carlo, we have focused on the methods of Widom insertion, thermodynamic integration, Bennett acceptance scheme, and umbrella sampling and weighted histogram analysis. We have demonstrated how these methods can be employed in a variety of problems involving the cell membrane. Specifically, we have shown that the chemical potential, computed using Widom insertion, and the relative free energies, computed using thermodynamic integration and Bennett acceptance method, are excellent measures to study the transition from curvature sensing to curvature inducing behavior of membrane associated proteins. The umbrella sampling and WHAM analysis has been used to study the thermodynamics of tether formation in cell membranes and the quantitative predictions of the computational model are in excellent agreement with experimental measurements. Furthermore, we also present a method based on WHAM and thermodynamic integration to handle problems related to end-point-catastrophe that are common in most free energy methods.

A scaling procedure for the response of an isolated system with high modal overlap factor

NASA Astrophysics Data System (ADS)

De Rosa, S.; Franco, F.

2008-10-01

The paper deals with a numerical approach that reduces some physical sizes of the solution domain to compute the dynamic response of an isolated system: it has been named Asymptotical Scaled Modal Analysis (ASMA). The proposed numerical procedure alters the input data needed to obtain the classic modal responses to increase the frequency band of validity of the discrete or continuous coordinates model through the definition of a proper scaling coefficient. It is demonstrated that the computational cost remains acceptable while the frequency range of analysis increases. Moreover, with reference to the flexural vibrations of a rectangular plate, the paper discusses the ASMA vs. the statistical energy analysis and the energy distribution approach. Some insights are also given about the limits of the scaling coefficient. Finally it is shown that the linear dynamic response, predicted with the scaling procedure, has the same quality and characteristics of the statistical energy analysis, but it can be useful when the system cannot be solved appropriately by the standard Statistical Energy Analysis (SEA).

Energy-density field approach for low- and medium-frequency vibroacoustic analysis of complex structures using a statistical computational model

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2009-06-01

In this paper, an energy-density field approach applied to the vibroacoustic analysis of complex industrial structures in the low- and medium-frequency ranges is presented. This approach uses a statistical computational model. The analyzed system consists of an automotive vehicle structure coupled with its internal acoustic cavity. The objective of this paper is to make use of the statistical properties of the frequency response functions of the vibroacoustic system observed from previous experimental and numerical work. The frequency response functions are expressed in terms of a dimensionless matrix which is estimated using the proposed energy approach. Using this dimensionless matrix, a simplified vibroacoustic model is proposed.

Computational Modelling of Materials for Wind Turbine Blades: Selected DTU Wind Energy Activities.

PubMed

Mikkelsen, Lars Pilgaard; Mishnaevsky, Leon

2017-11-08

Computational and analytical studies of degradation of wind turbine blade materials at the macro-, micro-, and nanoscale carried out by the modelling team of the Section Composites and Materials Mechanics, Department of Wind Energy, DTU, are reviewed. Examples of the analysis of the microstructural effects on the strength and fatigue life of composites are shown. Computational studies of degradation mechanisms of wind blade composites under tensile and compressive loading are presented. The effect of hybrid and nanoengineered structures on the performance of the composite was studied in computational experiments as well.

Computational Modelling of Materials for Wind Turbine Blades: Selected DTU Wind Energy Activities

PubMed Central

2017-01-01

Computational and analytical studies of degradation of wind turbine blade materials at the macro-, micro-, and nanoscale carried out by the modelling team of the Section Composites and Materials Mechanics, Department of Wind Energy, DTU, are reviewed. Examples of the analysis of the microstructural effects on the strength and fatigue life of composites are shown. Computational studies of degradation mechanisms of wind blade composites under tensile and compressive loading are presented. The effect of hybrid and nanoengineered structures on the performance of the composite was studied in computational experiments as well. PMID:29117138

Analysis of Energy Consumption for Ad Hoc Wireless Sensor Networks Using a Bit-Meter-per-Joule Metric

NASA Astrophysics Data System (ADS)

Gao, J. L.

2002-04-01

In this article, we present a system-level characterization of the energy consumption for sensor network application scenarios. We compute a power efficiency metric -- average watt-per-meter -- for each radio transmission and extend this local metric to find the global energy consumption. This analysis shows how overall energy consumption varies with transceiver characteristics, node density, data traffic distribution, and base-station location.

Work and power analysis of the golf swing.

PubMed

Nesbit, Steven M; Serrano, Monika

2005-12-01

A work and power (energy) analysis of the golf swing is presented as a method for evaluating the mechanics of the golf swing. Two computer models were used to estimate the energy production, transfers, and conversions within the body and the golf club by employing standard methods of mechanics to calculate work of forces and torques, kinetic energies, strain energies, and power during the golf swing. A detailed model of the golf club determined the energy transfers and conversions within the club during the downswing. A full-body computer model of the golfer determined the internal work produced at the body joints during the downswing. Four diverse amateur subjects were analyzed and compared using these two models. The energy approach yielded new information on swing mechanics, determined the force and torque components that accelerated the club, illustrated which segments of the body produced work, determined the timing of internal work generation, measured swing efficiencies, calculated shaft energy storage and release, and proved that forces and range of motion were equally important in developing club head velocity. A more comprehensive description of the downswing emerged from information derived from an energy based analysis. Key PointsFull-Body Model of the golf swing.Energy analysis of the golf swing.Work of the body joints dDuring the golf swing.Comparisons of subject work and power characteristics.

Work and Power Analysis of the Golf Swing

PubMed Central

Nesbit, Steven M.; Serrano, Monika

2005-01-01

A work and power (energy) analysis of the golf swing is presented as a method for evaluating the mechanics of the golf swing. Two computer models were used to estimate the energy production, transfers, and conversions within the body and the golf club by employing standard methods of mechanics to calculate work of forces and torques, kinetic energies, strain energies, and power during the golf swing. A detailed model of the golf club determined the energy transfers and conversions within the club during the downswing. A full-body computer model of the golfer determined the internal work produced at the body joints during the downswing. Four diverse amateur subjects were analyzed and compared using these two models. The energy approach yielded new information on swing mechanics, determined the force and torque components that accelerated the club, illustrated which segments of the body produced work, determined the timing of internal work generation, measured swing efficiencies, calculated shaft energy storage and release, and proved that forces and range of motion were equally important in developing club head velocity. A more comprehensive description of the downswing emerged from information derived from an energy based analysis. Key Points Full-Body Model of the golf swing. Energy analysis of the golf swing. Work of the body joints dDuring the golf swing. Comparisons of subject work and power characteristics. PMID:24627666

Finite Element Analysis in Concurrent Processing: Computational Issues

NASA Technical Reports Server (NTRS)

Sobieszczanski-Sobieski, Jaroslaw; Watson, Brian; Vanderplaats, Garrett

2004-01-01

The purpose of this research is to investigate the potential application of new methods for solving large-scale static structural problems on concurrent computers. It is well known that traditional single-processor computational speed will be limited by inherent physical limits. The only path to achieve higher computational speeds lies through concurrent processing. Traditional factorization solution methods for sparse matrices are ill suited for concurrent processing because the null entries get filled, leading to high communication and memory requirements. The research reported herein investigates alternatives to factorization that promise a greater potential to achieve high concurrent computing efficiency. Two methods, and their variants, based on direct energy minimization are studied: a) minimization of the strain energy using the displacement method formulation; b) constrained minimization of the complementary strain energy using the force method formulation. Initial results indicated that in the context of the direct energy minimization the displacement formulation experienced convergence and accuracy difficulties while the force formulation showed promising potential.

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

PubMed Central

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

2016-01-01

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

Quantification of Energy Release in Composite Structures

NASA Technical Reports Server (NTRS)

Minnetyan, Levon

2003-01-01

Energy release rate is usually suggested as a quantifier for assessing structural damage tolerance. Computational prediction of energy release rate is based on composite mechanics with micro-stress level damage assessment, finite element structural analysis and damage progression tracking modules. This report examines several issues associated with energy release rates in composite structures as follows: Chapter I demonstrates computational simulation of an adhesively bonded composite joint and validates the computed energy release rates by comparison with acoustic emission signals in the overall sense. Chapter II investigates the effect of crack plane orientation with respect to fiber direction on the energy release rates. Chapter III quantifies the effects of contiguous constraint plies on the residual stiffness of a 90 ply subjected to transverse tensile fractures. Chapter IV compares ICAN and ICAN/JAVA solutions of composites. Chapter V examines the effects of composite structural geometry and boundary conditions on damage progression characteristics.

Quantification of Energy Release in Composite Structures

NASA Technical Reports Server (NTRS)

Minnetyan, Levon; Chamis, Christos C. (Technical Monitor)

2003-01-01

Energy release rate is usually suggested as a quantifier for assessing structural damage tolerance. Computational prediction of energy release rate is based on composite mechanics with micro-stress level damage assessment, finite element structural analysis and damage progression tracking modules. This report examines several issues associated with energy release rates in composite structures as follows: Chapter I demonstrates computational simulation of an adhesively bonded composite joint and validates the computed energy release rates by comparison with acoustic emission signals in the overall sense. Chapter II investigates the effect of crack plane orientation with respect to fiber direction on the energy release rates. Chapter III quantifies the effects of contiguous constraint plies on the residual stiffness of a 90 deg ply subjected to transverse tensile fractures. Chapter IV compares ICAN and ICAN/JAVA solutions of composites. Chapter V examines the effects of composite structural geometry and boundary conditions on damage progression characteristics.

A design automation framework for computational bioenergetics in biological networks.

PubMed

Angione, Claudio; Costanza, Jole; Carapezza, Giovanni; Lió, Pietro; Nicosia, Giuseppe

2013-10-01

The bioenergetic activity of mitochondria can be thoroughly investigated by using computational methods. In particular, in our work we focus on ATP and NADH, namely the metabolites representing the production of energy in the cell. We develop a computational framework to perform an exhaustive investigation at the level of species, reactions, genes and metabolic pathways. The framework integrates several methods implementing the state-of-the-art algorithms for many-objective optimization, sensitivity, and identifiability analysis applied to biological systems. We use this computational framework to analyze three case studies related to the human mitochondria and the algal metabolism of Chlamydomonas reinhardtii, formally described with algebraic differential equations or flux balance analysis. Integrating the results of our framework applied to interacting organelles would provide a general-purpose method for assessing the production of energy in a biological network.

Free energy minimization to predict RNA secondary structures and computational RNA design.

PubMed

Churkin, Alexander; Weinbrand, Lina; Barash, Danny

2015-01-01

Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

Probabilistic QoS Analysis In Wireless Sensor Networks

DTIC Science & Technology

2012-04-01

and A.O. Fapojuwo. TDMA scheduling with optimized energy efficiency and minimum delay in clustered wireless sensor networks . IEEE Trans. on Mobile...Research Computer Science and Engineering, Department of 5-1-2012 Probabilistic QoS Analysis in Wireless Sensor Networks Yunbo Wang University of...Wang, Yunbo, "Probabilistic QoS Analysis in Wireless Sensor Networks " (2012). Computer Science and Engineering: Theses, Dissertations, and Student

Computational methods for analyzing the transmission characteristics of a beta particle magnetic analysis system

NASA Technical Reports Server (NTRS)

Singh, J. J.

1979-01-01

Computational methods were developed to study the trajectories of beta particles (positrons) through a magnetic analysis system as a function of the spatial distribution of the radionuclides in the beta source, size and shape of the source collimator, and the strength of the analyzer magnetic field. On the basis of these methods, the particle flux, their energy spectrum, and source-to-target transit times have been calculated for Na-22 positrons as a function of the analyzer magnetic field and the size and location of the target. These data are in studies requiring parallel beams of positrons of uniform energy such as measurement of the moisture distribution in composite materials. Computer programs for obtaining various trajectories are included.

Interaction entropy for protein-protein binding

NASA Astrophysics Data System (ADS)

Sun, Zhaoxi; Yan, Yu N.; Yang, Maoyou; Zhang, John Z. H.

2017-03-01

Protein-protein interactions are at the heart of signal transduction and are central to the function of protein machine in biology. The highly specific protein-protein binding is quantitatively characterized by the binding free energy whose accurate calculation from the first principle is a grand challenge in computational biology. In this paper, we show how the interaction entropy approach, which was recently proposed for protein-ligand binding free energy calculation, can be applied to computing the entropic contribution to the protein-protein binding free energy. Explicit theoretical derivation of the interaction entropy approach for protein-protein interaction system is given in detail from the basic definition. Extensive computational studies for a dozen realistic protein-protein interaction systems are carried out using the present approach and comparisons of the results for these protein-protein systems with those from the standard normal mode method are presented. Analysis of the present method for application in protein-protein binding as well as the limitation of the method in numerical computation is discussed. Our study and analysis of the results provided useful information for extracting correct entropic contribution in protein-protein binding from molecular dynamics simulations.

Interaction entropy for protein-protein binding.

PubMed

Sun, Zhaoxi; Yan, Yu N; Yang, Maoyou; Zhang, John Z H

2017-03-28

Protein-protein interactions are at the heart of signal transduction and are central to the function of protein machine in biology. The highly specific protein-protein binding is quantitatively characterized by the binding free energy whose accurate calculation from the first principle is a grand challenge in computational biology. In this paper, we show how the interactionentropy approach, which was recently proposed for protein-ligand binding free energy calculation, can be applied to computing the entropic contribution to the protein-protein binding free energy. Explicit theoretical derivation of the interactionentropy approach for protein-protein interaction system is given in detail from the basic definition. Extensive computational studies for a dozen realistic protein-protein interaction systems are carried out using the present approach and comparisons of the results for these protein-protein systems with those from the standard normal mode method are presented. Analysis of the present method for application in protein-protein binding as well as the limitation of the method in numerical computation is discussed. Our study and analysis of the results provided useful information for extracting correct entropic contribution in protein-protein binding from molecular dynamics simulations.

Analysis of field test data on residential heating and cooling

NASA Astrophysics Data System (ADS)

Talbert, S. G.

1980-12-01

The computer program using field site data collected on 48 homes located in six cities in different climatic regions of the United States is discussed. In addition, a User's Guide was prepared for the computer program which is contained in a separate two-volume document entitled User's Guide for REAP: Residential Energy Analysis Program. Feasibility studies were conducted pertaining to potential improvements for REAP, including: the addition of an oil-furnace model; improving the infiltration subroutine; adding active and/or passive solar subroutines; incorporating a thermal energy storage model; and providing dual HVAC systems (e.g., heat pump-gas furnace). The purpose of REAP is to enable building designers and energy analysts to evaluate how such factors as building design, weather conditions, internal heat loads, and HVAC equipment performance, influence the energy requirements of residential buildings.

Generalized shading analysis for paraboloidal collector fields

NASA Technical Reports Server (NTRS)

Osborn, D. B.

1980-01-01

This paper presents the development and results of a generalized shading analysis for a field of point-focus parabolic dish concentrators. Shading of one concentrator by another with attendant loss of energy is a function of the position of the sun and the relative locations of the concentrators within the field. A method is presented for determining the annualized energy loss which includes a trade-off of system life-cycle energy as a function of concentrator spacing and field geometric layout. System energy output is computed on an annualized basis, employing 15 minute-increment environmental data tapes for the year 1976 at Barstow, California. For a land cost of $5000 per acre, lowest system energy cost occurs at about a 25 percent packing fraction (concentrator area/land area) for a typical 1-MWe dish-Stirling solar thermal power plant. Basic equations are given for computing the shading and concomitant energy loss as a function of concentrator center-to-center spacing, field layout site location.

Analysis of rocket engine injection combustion processes

NASA Technical Reports Server (NTRS)

Salmon, J. W.

1976-01-01

A critique is given of the JANNAF sub-critical propellant injection/combustion process analysis computer models and application of the models to correlation of well documented hot fire engine data bases. These programs are the distributed energy release (DER) model for conventional liquid propellants injectors and the coaxial injection combustion model (CICM) for gaseous annulus/liquid core coaxial injectors. The critique identifies model inconsistencies while the computer analyses provide quantitative data on predictive accuracy. The program is comprised of three tasks: (1) computer program review and operations; (2) analysis and data correlations; and (3) documentation.

Modal strain energies in COSMIC NASTRAN

NASA Technical Reports Server (NTRS)

Snyder, B. D.; Venkayya, V. B.

1989-01-01

A computer program was developed to take a NASTRAN output file from a normal modes analysis and calculate the modal strain energies of selected elements. The FORTRAN program can determine the modal strain energies for CROD, CBAR, CELAS, CTRMEM, CQDMEM2, and CSHEAR elements. Modal strain energies are useful in estimating damping in structures.

Application of Computer Assisted Energy Analysis Seminar (Pittsburgh, Pennsylvania, April 12-14, 1977).

ERIC Educational Resources Information Center

Association of Physical Plant Administrators of Universities and Colleges, Washington, DC.

The intent of this seminar presentation was to demonstrate that with proper care in selecting and managing energy analysis programs, or in choosing commercial services to accomplish the same purposes, universities and colleges may derive significant benefits from efficient and economical use and management of their facilities. The workbook begins…

Modeling the Flow of Rarefied Gases at NASA

NASA Technical Reports Server (NTRS)

Forrest E. Lumpkin, III

2012-01-01

At modest temperatures, the thermal energy of atmospheric diatomic gases such as nitrogen is primarily distributed between only translational and rotational energy modes. Furthermore, these energy modes are fully excited such that the specific heat at constant volume is well approximated by the simple expression C(sub v) = 5/2 R. As a result, classical mechanics provides a suitable approximation at such temperatures of the true quantum mechanical behavior of the inter-molecular collisions of such molecules. Using classical mechanics, the transfer of energy between rotational and translation energy modes is studied. The approach of Lordi and Mates is adopted to compute the trajectories and time dependent rotational orientations and energies during the collision of two non-polar diatomic molecules. A Monte-Carlo analysis is performed collecting data from the results of many such simulations in order to estimate the rotational relaxation time. A Graphical Processing Unit (GPU) is employed to improve the performance of the Monte-Carlo analysis. A comparison of the performance of the GPU implementation to an implementation on traditional computer architecture is made. Effects of the assumed inter-molecular potential on the relaxation time are studied. The seminar will also present highlights of computational analyses performed at NASA Johnson Space Center of heat transfer in rarefied gases.

PNNL Data-Intensive Computing for a Smarter Energy Grid

ScienceCinema

Carol Imhoff; Zhenyu (Henry) Huang; Daniel Chavarria

2017-12-09

The Middleware for Data-Intensive Computing (MeDICi) Integration Framework, an integrated platform to solve data analysis and processing needs, supports PNNL research on the U.S. electric power grid. MeDICi is enabling development of visualizations of grid operations and vulnerabilities, with goal of near real-time analysis to aid operators in preventing and mitigating grid failures.

PREFACE: 15th International Workshop on Advanced Computing and Analysis Techniques in Physics Research (ACAT2013)

NASA Astrophysics Data System (ADS)

Wang, Jianxiong

2014-06-01

This volume of Journal of Physics: Conference Series is dedicated to scientific contributions presented at the 15th International Workshop on Advanced Computing and Analysis Techniques in Physics Research (ACAT 2013) which took place on 16-21 May 2013 at the Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, China. The workshop series brings together computer science researchers and practitioners, and researchers from particle physics and related fields to explore and confront the boundaries of computing and of automatic data analysis and theoretical calculation techniques. This year's edition of the workshop brought together over 120 participants from all over the world. 18 invited speakers presented key topics on the universe in computer, Computing in Earth Sciences, multivariate data analysis, automated computation in Quantum Field Theory as well as computing and data analysis challenges in many fields. Over 70 other talks and posters presented state-of-the-art developments in the areas of the workshop's three tracks: Computing Technologies, Data Analysis Algorithms and Tools, and Computational Techniques in Theoretical Physics. The round table discussions on open-source, knowledge sharing and scientific collaboration stimulate us to think over the issue in the respective areas. ACAT 2013 was generously sponsored by the Chinese Academy of Sciences (CAS), National Natural Science Foundation of China (NFSC), Brookhaven National Laboratory in the USA (BNL), Peking University (PKU), Theoretical Physics Cernter for Science facilities of CAS (TPCSF-CAS) and Sugon. We would like to thank all the participants for their scientific contributions and for the en- thusiastic participation in all its activities of the workshop. Further information on ACAT 2013 can be found at http://acat2013.ihep.ac.cn. Professor Jianxiong Wang Institute of High Energy Physics Chinese Academy of Science Details of committees and sponsors are available in the PDF

Studies of aircraft differential maneuvering. Report 75-27: Calculating of differential-turning barrier surfaces. Report 75-26: A user's guide to the aircraft energy-turn and tandem-motion computer programs. Report 75-7: A user's guide to the aircraft energy-turn hodograph program. [numerical analysis of tactics and aircraft maneuvers of supersonic attack aircraft

NASA Technical Reports Server (NTRS)

Kelley, H. J.; Lefton, L.

1976-01-01

The numerical analysis of composite differential-turn trajectory pairs was studied for 'fast-evader' and 'neutral-evader' attitude dynamics idealization for attack aircraft. Transversality and generalized corner conditions are examined and the joining of trajectory segments discussed. A criterion is given for the screening of 'tandem-motion' trajectory segments. Main focus is upon the computation of barrier surfaces. Fortunately, from a computational viewpoint, the trajectory pairs defining these surfaces need not be calculated completely, the final subarc of multiple-subarc pairs not being required. Some calculations for pairs of example aircraft are presented. A computer program used to perform the calculations is included.

Issues in International Energy Consumption Analysis: Canadian Energy Demand

EIA Publications

2015-01-01

The residential sector is one of the main end-use sectors in Canada accounting for 16.7% of total end-use site energy consumption in 2009 (computed from NRCan 2012. pp, 4-5). In this year, the residential sector accounted for 54.5% of buildings total site energy consumption. Between 1990 and 2009, Canadian household energy consumption grew by less than 11%. Nonetheless, households contributed to 14.6% of total energy-related greenhouse gas emissions in Canada in 2009 (computed from NRCan 2012). This is the U.S. Energy Information Administration’s second study to help provide a better understanding of the factors impacting residential energy consumption and intensity in North America (mainly the United States and Canada) by using similar methodology for analyses in both countries.

Analog synthetic biology.

PubMed

Sarpeshkar, R

2014-03-28

We analyse the pros and cons of analog versus digital computation in living cells. Our analysis is based on fundamental laws of noise in gene and protein expression, which set limits on the energy, time, space, molecular count and part-count resources needed to compute at a given level of precision. We conclude that analog computation is significantly more efficient in its use of resources than deterministic digital computation even at relatively high levels of precision in the cell. Based on this analysis, we conclude that synthetic biology must use analog, collective analog, probabilistic and hybrid analog-digital computational approaches; otherwise, even relatively simple synthetic computations in cells such as addition will exceed energy and molecular-count budgets. We present schematics for efficiently representing analog DNA-protein computation in cells. Analog electronic flow in subthreshold transistors and analog molecular flux in chemical reactions obey Boltzmann exponential laws of thermodynamics and are described by astoundingly similar logarithmic electrochemical potentials. Therefore, cytomorphic circuits can help to map circuit designs between electronic and biochemical domains. We review recent work that uses positive-feedback linearization circuits to architect wide-dynamic-range logarithmic analog computation in Escherichia coli using three transcription factors, nearly two orders of magnitude more efficient in parts than prior digital implementations.

Analog synthetic biology

PubMed Central

Sarpeshkar, R.

2014-01-01

We analyse the pros and cons of analog versus digital computation in living cells. Our analysis is based on fundamental laws of noise in gene and protein expression, which set limits on the energy, time, space, molecular count and part-count resources needed to compute at a given level of precision. We conclude that analog computation is significantly more efficient in its use of resources than deterministic digital computation even at relatively high levels of precision in the cell. Based on this analysis, we conclude that synthetic biology must use analog, collective analog, probabilistic and hybrid analog–digital computational approaches; otherwise, even relatively simple synthetic computations in cells such as addition will exceed energy and molecular-count budgets. We present schematics for efficiently representing analog DNA–protein computation in cells. Analog electronic flow in subthreshold transistors and analog molecular flux in chemical reactions obey Boltzmann exponential laws of thermodynamics and are described by astoundingly similar logarithmic electrochemical potentials. Therefore, cytomorphic circuits can help to map circuit designs between electronic and biochemical domains. We review recent work that uses positive-feedback linearization circuits to architect wide-dynamic-range logarithmic analog computation in Escherichia coli using three transcription factors, nearly two orders of magnitude more efficient in parts than prior digital implementations. PMID:24567476

Design methodology analysis: design and operational energy studies in a new high-rise office building. Volume 2

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

Not Available

1983-02-01

Work on energy consumption in a large office building is reported, including the following tasks: (1) evaluating and testing the effectiveness of the existing ASHRAE 90-75 and 90-80 standards; (2) evaluating the effectiveness of the BEPS; (3) evaluating the effectiveness of some envelope and lighting design variables towards achieving the BEPS budgets; and (4) comparing the computer energy analysis technique, DOE-2.1, with manual calculation procedures. These tasks are the initial activities in the energy analysis of the Park Plaza Building and will serve as the basis for further understanding the results of ongoing data collection and analysis.

Coupled dynamics analysis of wind energy systems

NASA Technical Reports Server (NTRS)

Hoffman, J. A.

1977-01-01

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

Nick Grue | NREL

Science.gov Websites

geospatial data analysis using parallel processing High performance computing Renewable resource technical potential and supply curve analysis Spatial database utilization Rapid analysis of large geospatial datasets energy and geospatial analysis products Research Interests Rapid, web-based renewable resource analysis

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

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

Windus, Theresa; Banda, Michael; Devereaux, Thomas

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. Wemore » could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.« less

Surface analysis by means of high resolution energy loss spectroscopy of 180° elastic scattered protons in the 100 keV regime

NASA Astrophysics Data System (ADS)

Jun-ichi, Kanasaki; Noriaki, Matsunami; Noriaki, Itoh; Tomoki, Oku; Kensin, Kitoh; Masahiko, Aoki; Koji, Matsuda

1988-06-01

The design and computer simulation of the performance of a new ion-beam surface analyzer has been presented. The analyzer has the capability of analyzing the energy of ions incident at 100 keV and scattered by 180° at surfaces with a resolution of 5 eV. The analyzer consists of an ion source, an accelerating-decelerating tube and a multichannel analyzer. Computer simulation of the energy spectra of ions scattered from GaAs is reported.

Study of Solid State Drives performance in PROOF distributed analysis system

NASA Astrophysics Data System (ADS)

Panitkin, S. Y.; Ernst, M.; Petkus, R.; Rind, O.; Wenaus, T.

2010-04-01

Solid State Drives (SSD) is a promising storage technology for High Energy Physics parallel analysis farms. Its combination of low random access time and relatively high read speed is very well suited for situations where multiple jobs concurrently access data located on the same drive. It also has lower energy consumption and higher vibration tolerance than Hard Disk Drive (HDD) which makes it an attractive choice in many applications raging from personal laptops to large analysis farms. The Parallel ROOT Facility - PROOF is a distributed analysis system which allows to exploit inherent event level parallelism of high energy physics data. PROOF is especially efficient together with distributed local storage systems like Xrootd, when data are distributed over computing nodes. In such an architecture the local disk subsystem I/O performance becomes a critical factor, especially when computing nodes use multi-core CPUs. We will discuss our experience with SSDs in PROOF environment. We will compare performance of HDD with SSD in I/O intensive analysis scenarios. In particular we will discuss PROOF system performance scaling with a number of simultaneously running analysis jobs.

Computational and Physical Analysis of Catalytic Compounds

NASA Astrophysics Data System (ADS)

Wu, Richard; Sohn, Jung Jae; Kyung, Richard

2015-03-01

Nanoparticles exhibit unique physical and chemical properties depending on their geometrical properties. For this reason, synthesis of nanoparticles with controlled shape and size is important to use their unique properties. Catalyst supports are usually made of high-surface-area porous oxides or carbon nanomaterials. These support materials stabilize metal catalysts against sintering at high reaction temperatures. Many studies have demonstrated large enhancements of catalytic behavior due to the role of the oxide-metal interface. In this paper, the catalyzing ability of supported nano metal oxides, such as silicon oxide and titanium oxide compounds as catalysts have been analyzed using computational chemistry method. Computational programs such as Gamess and Chemcraft has been used in an effort to compute the efficiencies of catalytic compounds, and bonding energy changes during the optimization convergence. The result illustrates how the metal oxides stabilize and the steps that it takes. The graph of the energy computation step(N) versus energy(kcal/mol) curve shows that the energy of the titania converges faster at the 7th iteration calculation, whereas the silica converges at the 9th iteration calculation.

Structural Loads Analysis for Wave Energy Converters

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

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

2017-06-03

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

Studies in nonlinear problems of energy. Final report

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

Matkowsky, B.J.

1998-12-01

The author completed a successful research program on Nonlinear Problems of Energy, with emphasis on combustion and flame propagation. A total of 183 papers associated with the grant has appeared in the literature, and the efforts have twice been recognized by DOE`s Basic Science Division for Top Accomplishment. In the research program the author concentrated on modeling, analysis and computation of combustion phenomena, with particular emphasis on the transition from laminar to turbulent combustion. Thus he investigated the nonlinear dynamics and pattern formation in the successive stages of transition. He described the stability of combustion waves, and transitions to wavesmore » exhibiting progressively higher degrees of spatio-temporal complexity. Combustion waves are characterized by large activation energies, so that chemical reactions are significant only in thin layers, termed reaction zones. In the limit of infinite activation energy, the zones shrink to moving surfaces, termed fronts, which must be found during the course of the analysis, so that the problems are moving free boundary problems. The analytical studies were carried out for the limiting case with fronts, while the numerical studies were carried out for the case of finite, though large, activation energy. Accurate resolution of the solution in the reaction zone(s) is essential, otherwise false predictions of dynamical behavior are possible. Since the reaction zones move, and their location is not known a-priori, the author has developed adaptive pseudo-spectral methods, which have proven to be very useful for the accurate, efficient computation of solutions of combustion, and other, problems. The approach is based on a combination of analytical and numerical methods. The numerical computations built on and extended the information obtained analytically. Furthermore, the solutions obtained analytically served as benchmarks for testing the accuracy of the solutions determined computationally. Finally, the computational results suggested new analysis to be considered. A cumulative list of publications citing the grant make up the contents of this report.« less

Faster computation of exact RNA shape probabilities.

PubMed

Janssen, Stefan; Giegerich, Robert

2010-03-01

Abstract shape analysis allows efficient computation of a representative sample of low-energy foldings of an RNA molecule. More comprehensive information is obtained by computing shape probabilities, accumulating the Boltzmann probabilities of all structures within each abstract shape. Such information is superior to free energies because it is independent of sequence length and base composition. However, up to this point, computation of shape probabilities evaluates all shapes simultaneously and comes with a computation cost which is exponential in the length of the sequence. We device an approach called RapidShapes that computes the shapes above a specified probability threshold T by generating a list of promising shapes and constructing specialized folding programs for each shape to compute its share of Boltzmann probability. This aims at a heuristic improvement of runtime, while still computing exact probability values. Evaluating this approach and several substrategies, we find that only a small proportion of shapes have to be actually computed. For an RNA sequence of length 400, this leads, depending on the threshold, to a 10-138 fold speed-up compared with the previous complete method. Thus, probabilistic shape analysis has become feasible in medium-scale applications, such as the screening of RNA transcripts in a bacterial genome. RapidShapes is available via http://bibiserv.cebitec.uni-bielefeld.de/rnashapes

Modeling and Analysis of Power Processing Systems (MAPPS). Volume 1: Technical report

NASA Technical Reports Server (NTRS)

Lee, F. C.; Rahman, S.; Carter, R. A.; Wu, C. H.; Yu, Y.; Chang, R.

1980-01-01

Computer aided design and analysis techniques were applied to power processing equipment. Topics covered include: (1) discrete time domain analysis of switching regulators for performance analysis; (2) design optimization of power converters using augmented Lagrangian penalty function technique; (3) investigation of current-injected multiloop controlled switching regulators; and (4) application of optimization for Navy VSTOL energy power system. The generation of the mathematical models and the development and application of computer aided design techniques to solve the different mathematical models are discussed. Recommendations are made for future work that would enhance the application of the computer aided design techniques for power processing systems.

Effective Energy Simulation and Optimal Design of Side-lit Buildings with Venetian Blinds

NASA Astrophysics Data System (ADS)

Cheng, Tian

Venetian blinds are popularly used in buildings to control the amount of incoming daylight for improving visual comfort and reducing heat gains in air-conditioning systems. Studies have shown that the proper design and operation of window systems could result in significant energy savings in both lighting and cooling. However, there is no convenient computer tool that allows effective and efficient optimization of the envelope of side-lit buildings with blinds now. Three computer tools, Adeline, DOE2 and EnergyPlus widely used for the above-mentioned purpose have been experimentally examined in this study. Results indicate that the two former tools give unacceptable accuracy due to unrealistic assumptions adopted while the last one may generate large errors in certain conditions. Moreover, current computer tools have to conduct hourly energy simulations, which are not necessary for life-cycle energy analysis and optimal design, to provide annual cooling loads. This is not computationally efficient, particularly not suitable for optimal designing a building at initial stage because the impacts of many design variations and optional features have to be evaluated. A methodology is therefore developed for efficient and effective thermal and daylighting simulations and optimal design of buildings with blinds. Based on geometric optics and radiosity method, a mathematical model is developed to reasonably simulate the daylighting behaviors of venetian blinds. Indoor illuminance at any reference point can be directly and efficiently computed. They have been validated with both experiments and simulations with Radiance. Validation results show that indoor illuminances computed by the new models agree well with the measured data, and the accuracy provided by them is equivalent to that of Radiance. The computational efficiency of the new models is much higher than that of Radiance as well as EnergyPlus. Two new methods are developed for the thermal simulation of buildings. A fast Fourier transform (FFT) method is presented to avoid the root-searching process in the inverse Laplace transform of multilayered walls. Generalized explicit FFT formulae for calculating the discrete Fourier transform (DFT) are developed for the first time. They can largely facilitate the implementation of FFT. The new method also provides a basis for generating the symbolic response factors. Validation simulations show that it can generate the response factors as accurate as the analytical solutions. The second method is for direct estimation of annual or seasonal cooling loads without the need for tedious hourly energy simulations. It is validated by hourly simulation results with DOE2. Then symbolic long-term cooling load can be created by combining the two methods with thermal network analysis. The symbolic long-term cooling load can keep the design parameters of interest as symbols, which is particularly useful for the optimal design and sensitivity analysis. The methodology is applied to an office building in Hong Kong for the optimal design of building envelope. Design variables such as window-to-wall ratio, building orientation, and glazing optical and thermal properties are included in the study. Results show that the selected design values could significantly impact the energy performance of windows, and the optimal design of side-lit buildings could greatly enhance energy savings. The application example also demonstrates that the developed methodology significantly facilitates the optimal building design and sensitivity analysis, and leads to high computational efficiency.

Computer programs simplify optical system analysis

NASA Technical Reports Server (NTRS)

1965-01-01

The optical ray-trace computer program performs geometrical ray tracing. The energy-trace program calculates the relative monochromatic flux density on a specific target area. This program uses the ray-trace program as a subroutine to generate a representation of the optical system.

Analysis of local delaminations caused by angle ply matrix cracks

NASA Technical Reports Server (NTRS)

Salpekar, Satish A.; Obrien, T. Kevin; Shivakumar, K. N.

1993-01-01

Two different families of graphite/epoxy laminates with similar layups but different stacking sequences, (0,theta,-theta) sub s and (-theta/theta/0) sub s were analyzed using three-dimensional finite element analysis for theta = 15 and 30 degrees. Delaminations were modeled in the -theta/theta interface, bounded by a matrix crack and the stress free edge. The total strain energy release rate, G, along the delamination front was computed using three different techniques: the virtual crack closure technique (VCCT), the equivalent domain Integral (EDI) technique, and a global energy balance technique. The opening fracture mode component of the strain energy release rate, Gl, along the delamination front was also computed for various delamination lengths using VCCT. The effect of residual thermal and moisture stresses on G was evaluated.

Subjective analysis of energy-management projects

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

Morris, R.

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

Kernel analysis in TeV gamma-ray selection

NASA Astrophysics Data System (ADS)

Moriarty, P.; Samuelson, F. W.

2000-06-01

We discuss the use of kernel analysis as a technique for selecting gamma-ray candidates in Atmospheric Cherenkov astronomy. The method is applied to observations of the Crab Nebula and Markarian 501 recorded with the Whipple 10 m Atmospheric Cherenkov imaging system, and the results are compared with the standard Supercuts analysis. Since kernel analysis is computationally intensive, we examine approaches to reducing the computational load. Extension of the technique to estimate the energy of the gamma-ray primary is considered. .

Aiding Design of Wave Energy Converters via Computational Simulations

NASA Astrophysics Data System (ADS)

Jebeli Aqdam, Hejar; Ahmadi, Babak; Raessi, Mehdi; Tootkaboni, Mazdak

2015-11-01

With the increasing interest in renewable energy sources, wave energy converters will continue to gain attention as a viable alternative to current electricity production methods. It is therefore crucial to develop computational tools for the design and analysis of wave energy converters. A successful design requires balance between the design performance and cost. Here an analytical solution is used for the approximate analysis of interactions between a flap-type wave energy converter (WEC) and waves. The method is verified using other flow solvers and experimental test cases. Then the model is used in conjunction with a powerful heuristic optimization engine, Charged System Search (CSS) to explore the WEC design space. CSS is inspired by charged particles behavior. It searches the design space by considering candidate answers as charged particles and moving them based on the Coulomb's laws of electrostatics and Newton's laws of motion to find the global optimum. Finally the impacts of changes in different design parameters on the power takeout of the superior WEC designs are investigated. National Science Foundation, CBET-1236462.

Developmental dysplasia of the hip: A computational biomechanical model of the path of least energy for closed reduction.

PubMed

Zwawi, Mohammed A; Moslehy, Faissal A; Rose, Christopher; Huayamave, Victor; Kassab, Alain J; Divo, Eduardo; Jones, Brendan J; Price, Charles T

2017-08-01

This study utilized a computational biomechanical model and applied the least energy path principle to investigate two pathways for closed reduction of high grade infantile hip dislocation. The principle of least energy when applied to moving the femoral head from an initial to a final position considers all possible paths that connect them and identifies the path of least resistance. Clinical reports of severe hip dysplasia have concluded that reduction of the femoral head into the acetabulum may occur by a direct pathway over the posterior rim of the acetabulum when using the Pavlik harness, or by an indirect pathway with reduction through the acetabular notch when using the modified Hoffman-Daimler method. This computational study also compared the energy requirements for both pathways. The anatomical and muscular aspects of the model were derived using a combination of MRI and OpenSim data. Results of this study indicate that the path of least energy closely approximates the indirect pathway of the modified Hoffman-Daimler method. The direct pathway over the posterior rim of the acetabulum required more energy for reduction. This biomechanical analysis confirms the clinical observations of the two pathways for closed reduction of severe hip dysplasia. The path of least energy closely approximated the modified Hoffman-Daimler method. Further study of the modified Hoffman-Daimler method for reduction of severe hip dysplasia may be warranted based on this computational biomechanical analysis. © 2016 The Authors. Journal of Orthopaedic Research Published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society. J Orthop Res 35:1799-1805, 2017. © 2016 The Authors. Journal of Orthopaedic Research Published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society.

Design and analysis of tubular permanent magnet linear generator for small-scale wave energy converter

NASA Astrophysics Data System (ADS)

Kim, Jeong-Man; Koo, Min-Mo; Jeong, Jae-Hoon; Hong, Keyyong; Cho, Il-Hyoung; Choi, Jang-Young

2017-05-01

This paper reports the design and analysis of a tubular permanent magnet linear generator (TPMLG) for a small-scale wave-energy converter. The analytical field computation is performed by applying a magnetic vector potential and a 2-D analytical model to determine design parameters. Based on analytical solutions, parametric analysis is performed to meet the design specifications of a wave-energy converter (WEC). Then, 2-D FEA is employed to validate the analytical method. Finally, the experimental result confirms the predictions of the analytical and finite element analysis (FEA) methods under regular and irregular wave conditions.

Strain energy release rates of composite interlaminar end-notch and mixed-mode fracture: A sublaminate/ply level analysis and a computer code

NASA Technical Reports Server (NTRS)

Valisetty, R. R.; Chamis, C. C.

1987-01-01

A computer code is presented for the sublaminate/ply level analysis of composite structures. This code is useful for obtaining stresses in regions affected by delaminations, transverse cracks, and discontinuities related to inherent fabrication anomalies, geometric configurations, and loading conditions. Particular attention is focussed on those layers or groups of layers (sublaminates) which are immediately affected by the inherent flaws. These layers are analyzed as homogeneous bodies in equilibrium and in isolation from the rest of the laminate. The theoretical model used to analyze the individual layers allows the relevant stresses and displacements near discontinuities to be represented in the form of pure exponential-decay-type functions which are selected to eliminate the exponential-precision-related difficulties in sublaminate/ply level analysis. Thus, sublaminate analysis can be conducted without any restriction on the maximum number of layers, delaminations, transverse cracks, or other types of discontinuities. In conjunction with the strain energy release rate (SERR) concept and composite micromechanics, this computational procedure is used to model select cases of end-notch and mixed-mode fracture specimens. The computed stresses are in good agreement with those from a three-dimensional finite element analysis. Also, SERRs compare well with limited available experimental data.

NECAP: NASA's Energy-Cost Analysis Program. Part 1: User's manual

NASA Technical Reports Server (NTRS)

Henninger, R. H. (Editor)

1975-01-01

The NECAP is a sophisticated building design and energy analysis tool which has embodied within it all of the latest ASHRAE state-of-the-art techniques for performing thermal load calculation and energy usage predictions. It is a set of six individual computer programs which include: response factor program, data verification program, thermal load analysis program, variable temperature program, system and equipment simulation program, and owning and operating cost program. Each segment of NECAP is described, and instructions are set forth for preparing the required input data and for interpreting the resulting reports.

Q3DG: A computer program for strain-energy-release rates for delamination growth in composite laminates

NASA Technical Reports Server (NTRS)

Raju, I. S.

1986-01-01

The Q3DG is a computer program developed to perform a quasi-three-dimensional stress analysis for composite laminates which may contain delaminations. The laminates may be subjected to mechanical, thermal, and hygroscopic loads. The program uses the finite element method and models the laminates with eight-noded parabolic isoparametric elements. The program computes the strain-energy-release components and the total strain-energy release in all three modes for delamination growth. A rectangular mesh and data file generator, DATGEN, is included. The DATGEN program can be executed interactively and is user friendly. The documentation includes sections dealing with the Q3D analysis theory, derivation of element stiffness matrices and consistent load vectors for the parabolic element. Several sample problems with the input for Q3DG and output from the program are included. The capabilities of the DATGEN program are illustrated with examples of interactive sessions. A microfiche of all the examples is included. The Q3DG and DATGEN programs have been implemented on CYBER 170 class computers. Q3DG and DATGEN were developed at the Langley Research Center during the early eighties and documented in 1984 to 1985.

Comparison of 2D Finite Element Modeling Assumptions with Results From 3D Analysis for Composite Skin-Stiffener Debonding

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Paris, Isbelle L.; OBrien, T. Kevin; Minguet, Pierre J.

2004-01-01

The influence of two-dimensional finite element modeling assumptions on the debonding prediction for skin-stiffener specimens was investigated. Geometrically nonlinear finite element analyses using two-dimensional plane-stress and plane-strain elements as well as three different generalized plane strain type approaches were performed. The computed skin and flange strains, transverse tensile stresses and energy release rates were compared to results obtained from three-dimensional simulations. The study showed that for strains and energy release rate computations the generalized plane strain assumptions yielded results closest to the full three-dimensional analysis. For computed transverse tensile stresses the plane stress assumption gave the best agreement. Based on this study it is recommended that results from plane stress and plane strain models be used as upper and lower bounds. The results from generalized plane strain models fall between the results obtained from plane stress and plane strain models. Two-dimensional models may also be used to qualitatively evaluate the stress distribution in a ply and the variation of energy release rates and mixed mode ratios with delamination length. For more accurate predictions, however, a three-dimensional analysis is required.

Occupancy analysis: design and operational energy studies in a new high-rise office building. Volume 3

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

Not Available

1983-10-01

The objective of this analysis, is simply to: determine how energy consumption varies as a function of building occupancy and utilization. This analysis is primarily involved with the relationship between occupancy patterns and energy consumption. It also addresses the relationship between building functional use (e.g., office, computer, parking, and food service) and energy consumption. This study investigates variations in use and energy consumption during (1) the period of building startup from pre-occupancy through initial occupancy to full occupancy, and (2) daily and night occupancy for weekdays, weekends, holidays, and vacation periods. The report includes an investigation of the relationship betweenmore » specific functional uses, systems requirements for those functions, and energy consumption.« less

A critical analysis of computational protein design with sparse residue interaction graphs

PubMed Central

Georgiev, Ivelin S.

2017-01-01

Protein design algorithms enumerate a combinatorial number of candidate structures to compute the Global Minimum Energy Conformation (GMEC). To efficiently find the GMEC, protein design algorithms must methodically reduce the conformational search space. By applying distance and energy cutoffs, the protein system to be designed can thus be represented using a sparse residue interaction graph, where the number of interacting residue pairs is less than all pairs of mutable residues, and the corresponding GMEC is called the sparse GMEC. However, ignoring some pairwise residue interactions can lead to a change in the energy, conformation, or sequence of the sparse GMEC vs. the original or the full GMEC. Despite the widespread use of sparse residue interaction graphs in protein design, the above mentioned effects of their use have not been previously analyzed. To analyze the costs and benefits of designing with sparse residue interaction graphs, we computed the GMECs for 136 different protein design problems both with and without distance and energy cutoffs, and compared their energies, conformations, and sequences. Our analysis shows that the differences between the GMECs depend critically on whether or not the design includes core, boundary, or surface residues. Moreover, neglecting long-range interactions can alter local interactions and introduce large sequence differences, both of which can result in significant structural and functional changes. Designs on proteins with experimentally measured thermostability show it is beneficial to compute both the full and the sparse GMEC accurately and efficiently. To this end, we show that a provable, ensemble-based algorithm can efficiently compute both GMECs by enumerating a small number of conformations, usually fewer than 1000. This provides a novel way to combine sparse residue interaction graphs with provable, ensemble-based algorithms to reap the benefits of sparse residue interaction graphs while avoiding their potential inaccuracies. PMID:28358804

Optimization and parallelization of the thermal–hydraulic subchannel code CTF for high-fidelity multi-physics applications

DOE PAGES

Salko, Robert K.; Schmidt, Rodney C.; Avramova, Maria N.

2014-11-23

This study describes major improvements to the computational infrastructure of the CTF subchannel code so that full-core, pincell-resolved (i.e., one computational subchannel per real bundle flow channel) simulations can now be performed in much shorter run-times, either in stand-alone mode or as part of coupled-code multi-physics calculations. These improvements support the goals of the Department Of Energy Consortium for Advanced Simulation of Light Water Reactors (CASL) Energy Innovation Hub to develop high fidelity multi-physics simulation tools for nuclear energy design and analysis.

Computational Analysis of Nanoparticles-Molten Salt Thermal Energy Storage for Concentrated Solar Power Systems

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

Kumar, Vinod

2017-05-05

High fidelity computational models of thermocline-based thermal energy storage (TES) were developed. The research goal was to advance the understanding of a single tank nanofludized molten salt based thermocline TES system under various concentration and sizes of the particles suspension. Our objectives were to utilize sensible-heat that operates with least irreversibility by using nanoscale physics. This was achieved by performing computational analysis of several storage designs, analyzing storage efficiency and estimating cost effectiveness for the TES systems under a concentrating solar power (CSP) scheme using molten salt as the storage medium. Since TES is one of the most costly butmore » important components of a CSP plant, an efficient TES system has potential to make the electricity generated from solar technologies cost competitive with conventional sources of electricity.« less

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis, thermodynamic functions of N-acetyl-l-phenylalanine.

PubMed

Raja, B; Balachandran, V; Revathi, B

2015-03-05

The FT-IR and FT-Raman spectra of N-acetyl-l-phenylalanine were recorded and analyzed. Natural bond orbital analysis has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. HOMO-LUMO energy gap has been computed with the help of density functional theory. The statistical thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100-1000K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes. Copyright © 2014 Elsevier B.V. All rights reserved.

Development of computer program NAS3D using Vector processing for geometric nonlinear analysis of structures

NASA Technical Reports Server (NTRS)

Mangalgiri, P. D.; Prabhakaran, R.

1986-01-01

An algorithm for vectorized computation of stiffness matrices of an 8 noded isoparametric hexahedron element for geometric nonlinear analysis was developed. This was used in conjunction with the earlier 2-D program GAMNAS to develop the new program NAS3D for geometric nonlinear analysis. A conventional, modified Newton-Raphson process is used for the nonlinear analysis. New schemes for the computation of stiffness and strain energy release rates is presented. The organization the program is explained and some results on four sample problems are given. The study of CPU times showed that savings by a factor of 11 to 13 were achieved when vectorized computation was used for the stiffness instead of the conventional scalar one. Finally, the scheme of inputting data is explained.

A simulation model for wind energy storage systems. Volume 1: Technical report

NASA Technical Reports Server (NTRS)

Warren, A. W.; Edsinger, R. W.; Chan, Y. K.

1977-01-01

A comprehensive computer program for the modeling of wind energy and storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic) was developed. The level of detail of Simulation Model for Wind Energy Storage (SIMWEST) is consistent with a role of evaluating the economic feasibility as well as the general performance of wind energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. The first program is a precompiler which generates computer models (in FORTRAN) of complex wind source storage application systems, from user specifications using the respective library components. The second program provides the techno-economic system analysis with the respective I/O, the integration of systems dynamics, and the iteration for conveyance of variables. SIMWEST program, as described, runs on the UNIVAC 1100 series computers.

Program optimizations: The interplay between power, performance, and energy

DOE PAGES

Leon, Edgar A.; Karlin, Ian; Grant, Ryan E.; ...

2016-05-16

Practical considerations for future supercomputer designs will impose limits on both instantaneous power consumption and total energy consumption. Working within these constraints while providing the maximum possible performance, application developers will need to optimize their code for speed alongside power and energy concerns. This paper analyzes the effectiveness of several code optimizations including loop fusion, data structure transformations, and global allocations. A per component measurement and analysis of different architectures is performed, enabling the examination of code optimizations on different compute subsystems. Using an explicit hydrodynamics proxy application from the U.S. Department of Energy, LULESH, we show how code optimizationsmore » impact different computational phases of the simulation. This provides insight for simulation developers into the best optimizations to use during particular simulation compute phases when optimizing code for future supercomputing platforms. Here, we examine and contrast both x86 and Blue Gene architectures with respect to these optimizations.« less

Energy Cascade Analysis: from Subscale Eddies to Mean Flow

NASA Astrophysics Data System (ADS)

Cheikh, Mohamad Ibrahim; Wonnell, Louis; Chen, James

2017-11-01

Understanding the energy transfer between eddies and mean flow can provide insights into the energy cascade process. Much work has been done to investigate the energy cascade at the level of the smallest eddies using different numerical techniques derived from the Navier-Stokes equations. These methodologies, however, prove to be computationally inefficient when producing energy spectra for a wide range of length scales. In this regard, Morphing Continuum Theory (MCT) resolves the length-scales issues by assuming the fluid continuum to be composed of inner structures that play the role of subscale eddies. The current study show- cases the capabilities of MCT in capturing the dynamics of energy cascade at the level of subscale eddies, through a supersonic turbulent flow of Mach 2.93 over an 8× compression ramp. Analysis of the results using statistical averaging procedure shows the existence of a statistical coupling of the internal and translational kinetic energy fluctuations with the corresponding rotational kinetic energy of the subscale eddies, indicating a multiscale transfer of energy. The results show that MCT gives a new characterization of the energy cascade within compressible turbulence without the use of excessive computational resources. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

Atomic Oxygen Energy in Low Frequency Hyperthermal Plasma Ashers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K R.; Kneubel, Christian A.

2014-01-01

Experimental and analytical analysis of the atomic oxygen erosion of pyrolytic graphite as well as Monte Carlo computational modeling of the erosion of Kapton H (DuPont, Wilmington, DE) polyimide was performed to determine the hyperthermal energy of low frequency (30 to 35 kHz) plasma ashers operating on air. It was concluded that hyperthermal energies in the range of 0.3 to 0.9 eV are produced in the low frequency air plasmas which results in texturing similar to that in low Earth orbit (LEO). Monte Carlo computational modeling also indicated that such low energy directed ions are fully capable of producing the experimentally observed textured surfaces in low frequency plasmas.

The NASA Energy Conservation Program

NASA Technical Reports Server (NTRS)

Gaffney, G. P.

1977-01-01

Large energy-intensive research and test equipment at NASA installations is identified, and methods for reducing energy consumption outlined. However, some of the research facilities are involved in developing more efficient, fuel-conserving aircraft, and tradeoffs between immediate and long-term conservation may be necessary. Major programs for conservation include: computer-based systems to automatically monitor and control utility consumption; a steam-producing solid waste incinerator; and a computer-based cost analysis technique to engineer more efficient heating and cooling of buildings. Alternate energy sources in operation or under evaluation include: solar collectors; electric vehicles; and ultrasonically emulsified fuel to attain higher combustion efficiency. Management support, cooperative participation by employees, and effective reporting systems for conservation programs, are also discussed.

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem: Mid-year report FY17 Q2

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

Moreland, Kenneth D.; Pugmire, David; Rogers, David

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressingmore » four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.« less

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem: Year-end report FY17.

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

Moreland, Kenneth D.; Pugmire, David; Rogers, David

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressingmore » four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.« less

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem. Mid-year report FY16 Q2

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

Moreland, Kenneth D.; Sewell, Christopher; Childs, Hank

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressingmore » four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.« less

XVis: Visualization for the Extreme-Scale Scientific-Computation Ecosystem: Year-end report FY15 Q4.

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

Moreland, Kenneth D.; Sewell, Christopher; Childs, Hank

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. This project provides the necessary research and infrastructure for scientific discovery in this new computational ecosystem by addressingmore » four interlocking challenges: emerging processor technology, in situ integration, usability, and proxy analysis.« less

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).

A Rocket Engine Design Expert System

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state of the art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the H2-O2 coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One dimensional equilibrium chemistry was used in the energy release analysis of the combustion chamber. A 3-D conduction and/or 1-D advection analysis is used to predict heat transfer and coolant channel wall temperature distributions, in addition to coolant temperature and pressure drop. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

A rocket engine design expert system

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state-of-the-art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the hydrogen-oxygen coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One-dimensional equilibrium chemistry was employed in the energy release analysis of the combustion chamber and three-dimensional finite-difference analysis of the regenerative cooling channels was used to calculate the pressure drop along the channels and the coolant temperature as it exits the coolant circuit. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

Mobile GPU-based implementation of automatic analysis method for long-term ECG.

PubMed

Fan, Xiaomao; Yao, Qihang; Li, Ye; Chen, Runge; Cai, Yunpeng

2018-05-03

Long-term electrocardiogram (ECG) is one of the important diagnostic assistant approaches in capturing intermittent cardiac arrhythmias. Combination of miniaturized wearable holters and healthcare platforms enable people to have their cardiac condition monitored at home. The high computational burden created by concurrent processing of numerous holter data poses a serious challenge to the healthcare platform. An alternative solution is to shift the analysis tasks from healthcare platforms to the mobile computing devices. However, long-term ECG data processing is quite time consuming due to the limited computation power of the mobile central unit processor (CPU). This paper aimed to propose a novel parallel automatic ECG analysis algorithm which exploited the mobile graphics processing unit (GPU) to reduce the response time for processing long-term ECG data. By studying the architecture of the sequential automatic ECG analysis algorithm, we parallelized the time-consuming parts and reorganized the entire pipeline in the parallel algorithm to fully utilize the heterogeneous computing resources of CPU and GPU. The experimental results showed that the average executing time of the proposed algorithm on a clinical long-term ECG dataset (duration 23.0 ± 1.0 h per signal) is 1.215 ± 0.140 s, which achieved an average speedup of 5.81 ± 0.39× without compromising analysis accuracy, comparing with the sequential algorithm. Meanwhile, the battery energy consumption of the automatic ECG analysis algorithm was reduced by 64.16%. Excluding energy consumption from data loading, 79.44% of the energy consumption could be saved, which alleviated the problem of limited battery working hours for mobile devices. The reduction of response time and battery energy consumption in ECG analysis not only bring better quality of experience to holter users, but also make it possible to use mobile devices as ECG terminals for healthcare professions such as physicians and health advisers, enabling them to inspect patient ECG recordings onsite efficiently without the need of a high-quality wide-area network environment.

Analysis and assessment of STES technologies

NASA Astrophysics Data System (ADS)

Brown, D. R.; Blahnik, D. E.; Huber, H. D.

1982-12-01

Technical and economic assessments completed in FY 1982 in support of the Seasonal Thermal Energy Storage (STES) segment of the Underground Energy Storage Program included: (1) a detailed economic investigation of the cost of heat storage in aquifers, (2) documentation for AQUASTOR, a computer model for analyzing aquifer thermal energy storage (ATES) coupled with district heating or cooling, and (3) a technical and economic evaluation of several ice storage concepts. This paper summarizes the research efforts and main results of each of these three activities. In addition, a detailed economic investigation of the cost of chill storage in aquifers is currently in progress. The work parallels that done for ATES heat storage with technical and economic assumptions being varied in a parametric analysis of the cost of ATES delivered chill. The computer model AQUASTOR is the principal analytical tool being employed.

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.

Analysis and Simulation of a Blue Energy Cycle

DOE PAGES

Sharma, Ms. Ketki; Kim, Yong-Ha; Yiacoumi, Sotira; ...

2016-01-30

The mixing process of fresh water and seawater releases a significant amount of energy and is a potential source of renewable energy. The so called ‘blue energy’ or salinity-gradient energy can be harvested by a device consisting of carbon electrodes immersed in an electrolyte solution, based on the principle of capacitive double layer expansion (CDLE). In this study, we have investigated the feasibility of energy production based on the CDLE principle. Experiments and computer simulations were used to study the process. Mesoporous carbon materials, synthesized at the Oak Ridge National Laboratory, were used as electrode materials in the experiments. Neutronmore » imaging of the blue energy cycle was conducted with cylindrical mesoporous carbon electrodes and 0.5 M lithium chloride as the electrolyte solution. For experiments conducted at 0.6 V and 0.9 V applied potential, a voltage increase of 0.061 V and 0.054 V was observed, respectively. From sequences of neutron images obtained for each step of the blue energy cycle, information on the direction and magnitude of lithium ion transport was obtained. A computer code was developed to simulate the process. Experimental data and computer simulations allowed us to predict energy production.« less

Mathematics and statistics research progress report, period ending June 30, 1983

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

Beauchamp, J. J.; Denson, M. V.; Heath, M. T.

1983-08-01

This report is the twenty-sixth in the series of progress reports of Mathematics and Statistics Research of the Computer Sciences organization, Union Carbide Corporation Nuclear Division. Part A records research progress in analysis of large data sets, applied analysis, biometrics research, computational statistics, materials science applications, numerical linear algebra, and risk analysis. Collaboration and consulting with others throughout the Oak Ridge Department of Energy complex are recorded in Part B. Included are sections on biological sciences, energy, engineering, environmental sciences, health and safety, and safeguards. Part C summarizes the various educational activities in which the staff was engaged. Part Dmore » lists the presentations of research results, and Part E records the staff's other professional activities during the report period.« less

Single-node orbit analsyis with radiation heat transfer only

NASA Technical Reports Server (NTRS)

Peoples, J. A.

1977-01-01

The steady-state temperature of a single node which dissipates energy by radiation only is discussed for a nontime varying thermal environment. Relationships are developed to illustrate how shields can be utilized to represent a louver system. A computer program is presented which can assess periodic temperature characteristics of a single node in a time varying thermal environment having energy dissipation by radiation only. The computer program performs thermal orbital analysis for five combinations of plate, shields, and louvers.

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

NASA Technical Reports Server (NTRS)

Jensen, R. N.

1982-01-01

The computer program NECAP (NASA's Energy Cost Analysis Program) is described. The program is a versatile building design and energy analysis tool which has embodied within it state of the art techniques for performing thermal load calculations and energy use predictions. With the program, comparisons of building designs and operational alternatives for new or existing buildings can be made. The major feature of the program is the response factor technique for calculating the heat transfer through the building surfaces which accounts for the building's mass. The program expands the response factor technique into a space response factor to account for internal building temperature swings; this is extremely important in determining true building loads and energy consumption when internal temperatures are allowed to swing.

Analysis of Compton continuum measurements

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

Gold, R.; Olson, I. K.

1970-01-01

Five computer programs: COMPSCAT, FEND, GABCO, DOSE, and COMPLOT, have been developed and used for the analysis and subsequent reduction of measured energy distributions of Compton recoil electrons to continuous gamma spectra. In addition to detailed descriptions of these computer programs, the relationship amongst these codes is stressed. The manner in which these programs function is illustrated by tracing a sample measurement through a complete cycle of the data-reduction process.

Computational Analysis of Stereospecificity in the Cope Rearrangement

ERIC Educational Resources Information Center

Glish, Laura; Hanks, Timothy W.

2007-01-01

The Cope rearrangement is a highly stereospecific, concerted reaction of considerable synthetic utility. Experimental product distributions from the reaction of disubstituted 1,5-hexadienes can be readily understood by computer modeling of the various possible transitions states. Semi-empirical methods give relative energies of transition states…

1-Amino-4-hydroxy-9,10-anthraquinone - An analogue of anthracycline anticancer drugs, interacts with DNA and induces apoptosis in human MDA-MB-231 breast adinocarcinoma cells: Evaluation of structure-activity relationship using computational, spectroscopic and biochemical studies.

PubMed

Mondal, Palash; Roy, Sanjay; Loganathan, Gayathri; Mandal, Bitapi; Dharumadurai, Dhanasekaran; Akbarsha, Mohammad A; Sengupta, Partha Sarathi; Chattopadhyay, Shouvik; Guin, Partha Sarathi

2015-12-01

The X-ray diffraction and spectroscopic properties of 1-amino-4-hydroxy-9,10-anthraquinone (1-AHAQ), a simple analogue of anthracycline chemotherapeutic drugs were studied by adopting experimental and computational methods. The optimized geometrical parameters obtained from computational methods were compared with the results of X-ray diffraction analysis and the two were found to be in reasonably good agreement. X-ray diffraction study, Density Functional Theory (DFT) and natural bond orbital (NBO) analysis indicated two types of hydrogen bonds in the molecule. The IR spectra of 1-AHAQ were studied by Vibrational Energy Distribution Analysis (VEDA) using potential energy distribution (PED) analysis. The electronic spectra were studied by TDDFT computation and compared with the experimental results. Experimental and theoretical results corroborated each other to a fair extent. To understand the biological efficacy of 1-AHAQ, it was allowed to interact with calf thymus DNA and human breast adino-carcinoma cell MDA-MB-231. It was found that the molecule induces apoptosis in this adinocarcinoma cell, with little, if any, cytotoxic effect in HBL-100 normal breast epithelial cell.

Approaches to the Optimal Nonlinear Analysis of Microcalorimeter Pulses

NASA Astrophysics Data System (ADS)

Fowler, J. W.; Pappas, C. G.; Alpert, B. K.; Doriese, W. B.; O'Neil, G. C.; Ullom, J. N.; Swetz, D. S.

2018-03-01

We consider how to analyze microcalorimeter pulses for quantities that are nonlinear in the data, while preserving the signal-to-noise advantages of linear optimal filtering. We successfully apply our chosen approach to compute the electrothermal feedback energy deficit (the "Joule energy") of a pulse, which has been proposed as a linear estimator of the deposited photon energy.

Conformational analysis by intersection: CONAN.

PubMed

Smellie, Andrew; Stanton, Robert; Henne, Randy; Teig, Steve

2003-01-15

As high throughput techniques in chemical synthesis and screening improve, more demands are placed on computer assisted design and virtual screening. Many of these computational methods require one or more three-dimensional conformations for molecules, creating a demand for a conformational analysis tool that can rapidly and robustly cover the low-energy conformational spaces of small molecules. A new algorithm of intersection is presented here, which quickly generates (on average <0.5 seconds/stereoisomer) a complete description of the low energy conformational space of a small molecule. The molecule is first decomposed into nonoverlapping nodes N (usually rings) and overlapping paths P with conformations (N and P) generated in an offline process. In a second step the node and path data are combined to form distinct conformers of the molecule. Finally, heuristics are applied after intersection to generate a small representative collection of conformations that span the conformational space. In a study of approximately 97,000 randomly selected molecules from the MDDR, results are presented that explore these conformations and their ability to cover low-energy conformational space. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 24: 10-20, 2003

Investigating power capping toward energy-efficient scientific applications: Investigating Power Capping toward Energy-Efficient Scientific Applications

DOE PAGES

Haidar, Azzam; Jagode, Heike; Vaccaro, Phil; ...

2018-03-22

The emergence of power efficiency as a primary constraint in processor and system design poses new challenges concerning power and energy awareness for numerical libraries and scientific applications. Power consumption also plays a major role in the design of data centers, which may house petascale or exascale-level computing systems. At these extreme scales, understanding and improving the energy efficiency of numerical libraries and their related applications becomes a crucial part of the successful implementation and operation of the computing system. In this paper, we study and investigate the practice of controlling a compute system's power usage, and we explore howmore » different power caps affect the performance of numerical algorithms with different computational intensities. Further, we determine the impact, in terms of performance and energy usage, that these caps have on a system running scientific applications. This analysis will enable us to characterize the types of algorithms that benefit most from these power management schemes. Our experiments are performed using a set of representative kernels and several popular scientific benchmarks. Lastly, we quantify a number of power and performance measurements and draw observations and conclusions that can be viewed as a roadmap to achieving energy efficiency in the design and execution of scientific algorithms.« less

Investigating power capping toward energy-efficient scientific applications: Investigating Power Capping toward Energy-Efficient Scientific Applications

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

Haidar, Azzam; Jagode, Heike; Vaccaro, Phil

The emergence of power efficiency as a primary constraint in processor and system design poses new challenges concerning power and energy awareness for numerical libraries and scientific applications. Power consumption also plays a major role in the design of data centers, which may house petascale or exascale-level computing systems. At these extreme scales, understanding and improving the energy efficiency of numerical libraries and their related applications becomes a crucial part of the successful implementation and operation of the computing system. In this paper, we study and investigate the practice of controlling a compute system's power usage, and we explore howmore » different power caps affect the performance of numerical algorithms with different computational intensities. Further, we determine the impact, in terms of performance and energy usage, that these caps have on a system running scientific applications. This analysis will enable us to characterize the types of algorithms that benefit most from these power management schemes. Our experiments are performed using a set of representative kernels and several popular scientific benchmarks. Lastly, we quantify a number of power and performance measurements and draw observations and conclusions that can be viewed as a roadmap to achieving energy efficiency in the design and execution of scientific algorithms.« less

Energy and Technology Review

NASA Astrophysics Data System (ADS)

Poggio, Andrew J.

1988-10-01

This issue of Energy and Technology Review contains: Neutron Penumbral Imaging of Laser-Fusion Targets--using our new penumbral-imaging diagnostic, we have obtained the first images that can be used to measure directly the deuterium-tritium burn region in laser-driven fusion targets; Computed Tomography for Nondestructive Evaluation--various computed tomography systems and computational techniques are used in nondestructive evaluation; Three-Dimensional Image Analysis for Studying Nuclear Chromatin Structure--we have developed an optic-electronic system for acquiring cross-sectional views of cell nuclei, and computer codes to analyze these images and reconstruct the three-dimensional structures they represent; Imaging in the Nuclear Test Program--advanced techniques produce images of unprecedented detail and resolution from Nevada Test Site data; and Computational X-Ray Holography--visible-light experiments and numerically simulated holograms test our ideas about an X-ray microscope for biological research.

Energy consumption analysis for various memristive networks under different learning strategies

NASA Astrophysics Data System (ADS)

Deng, Lei; Wang, Dong; Zhang, Ziyang; Tang, Pei; Li, Guoqi; Pei, Jing

2016-02-01

Recently, various memristive systems emerge to emulate the efficient computing paradigm of the brain cortex; whereas, how to make them energy efficient still remains unclear, especially from an overall perspective. Here, a systematical and bottom-up energy consumption analysis is demonstrated, including the memristor device level and the network learning level. We propose an energy estimating methodology when modulating the memristive synapses, which is simulated in three typical neural networks with different synaptic structures and learning strategies for both offline and online learning. These results provide an in-depth insight to create energy efficient brain-inspired neuromorphic devices in the future.

Energy consumption analysis of the Venus Deep Space Station (DSS-13)

NASA Technical Reports Server (NTRS)

Hayes, N. V.

1983-01-01

This report continues the energy consumption analysis and verification study of the tracking stations of the Goldstone Deep Space Communications Complex, and presents an audit of the Venus Deep Space Station (DSS 13). Due to the non-continuous radioastronomy research and development operations at the station, estimations of energy usage were employed in the energy consumption simulation of both the 9-meter and 26-meter antenna buildings. A 17.9% decrease in station energy consumption was experienced over the 1979-1981 years under study. A comparison of the ECP computer simulations and the station's main watt-hour meter readings showed good agreement.

Energy and technology review, July--August, 1990

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

Burnham, A.K.

1990-01-01

This report highlights various research programs conducted at the Lab to include: defense systems, laser research, fusion energy, biomedical and environmental sciences, engineering, physics, chemistry, materials science, and computational analysis. It also contains a statement on the state of the Lab and Laboratory Administration. (JEF)

An Energy-Based Limit State Function for Estimation of Structural Reliability in Shock Environments

DOE PAGES

Guthrie, Michael A.

2013-01-01

limit state function is developed for the estimation of structural reliability in shock environments. This limit state function uses peak modal strain energies to characterize environmental severity and modal strain energies at failure to characterize the structural capacity. The Hasofer-Lind reliability index is briefly reviewed and its computation for the energy-based limit state function is discussed. Applications to two degree of freedom mass-spring systems and to a simple finite element model are considered. For these examples, computation of the reliability index requires little effort beyond a modal analysis, but still accounts for relevant uncertainties in both the structure and environment.more » For both examples, the reliability index is observed to agree well with the results of Monte Carlo analysis. In situations where fast, qualitative comparison of several candidate designs is required, the reliability index based on the proposed limit state function provides an attractive metric which can be used to compare and control reliability.« less

Rapid Energy Modeling Workflow Demonstration Project

DTIC Science & Technology

2014-01-01

Conditioning Engineers BIM Building Information Model BLCC building life cycle costs BPA Building Performance Analysis CAD computer assisted...invited to enroll in the Autodesk Building Performance Analysis ( BPA ) Certificate Program under a group 30 specifically for DoD installation

HVAC modifications and computerized energy analysis for the Operations Support Building at the Mars Deep Space Station at Goldstone

NASA Technical Reports Server (NTRS)

Halperin, A.; Stelzmuller, P.

1986-01-01

The key heating, ventilation, and air-conditioning (HVAC) modifications implemented at the Mars Deep Space Station's Operation Support Building at Jet Propulsion Laboratories (JPL) in order to reduce energy consumption and decrease operating costs are described. An energy analysis comparison between the computer simulated model for the building and the actual meter data was presented. The measurement performance data showed that the cumulative energy savings was about 21% for the period 1979 to 1981. The deviation from simulated data to measurement performance data was only about 3%.

Computational active site analysis of molecular pathways to improve functional classification of enzymes.

PubMed

Ozyurt, A Sinem; Selby, Thomas L

2008-07-01

This study describes a method to computationally assess the function of homologous enzymes through small molecule binding interaction energy. Three experimentally determined X-ray structures and four enzyme models from ornithine cyclo-deaminase, alanine dehydrogenase, and mu-crystallin were used in combination with nine small molecules to derive a function score (FS) for each enzyme-model combination. While energy values varied for a single molecule-enzyme combination due to differences in the active sites, we observe that the binding energies for the entire pathway were proportional for each set of small molecules investigated. This proportionality of energies for a reaction pathway appears to be dependent on the amino acids in the active site and their direct interactions with the small molecules, which allows a function score (FS) to be calculated to assess the specificity of each enzyme. Potential of mean force (PMF) calculations were used to obtain the energies, and the resulting FS values demonstrate that a measurement of function may be obtained using differences between these PMF values. Additionally, limitations of this method are discussed based on: (a) larger substrates with significant conformational flexibility; (b) low homology enzymes; and (c) open active sites. This method should be useful in accurately predicting specificity for single enzymes that have multiple steps in their reactions and in high throughput computational methods to accurately annotate uncharacterized proteins based on active site interaction analysis. 2008 Wiley-Liss, Inc.

Compression of magnetized target in the magneto-inertial fusion

NASA Astrophysics Data System (ADS)

Kuzenov, V. V.

2017-12-01

This paper presents a mathematical model, numerical method and results of the computer analysis of the compression process and the energy transfer in the target plasma, used in magneto-inertial fusion. The computer simulation of the compression process of magnetized cylindrical target by high-power laser pulse is presented.

High Energy Physics Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and High Energy Physics, June 10-12, 2015, Bethesda, Maryland

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

Habib, Salman; Roser, Robert; Gerber, Richard

The U.S. Department of Energy (DOE) Office of Science (SC) Offices of High Energy Physics (HEP) and Advanced Scientific Computing Research (ASCR) convened a programmatic Exascale Requirements Review on June 10–12, 2015, in Bethesda, Maryland. This report summarizes the findings, results, and recommendations derived from that meeting. The high-level findings and observations are as follows. Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude — and in some cases greatermore » — than that available currently. The growth rate of data produced by simulations is overwhelming the current ability of both facilities and researchers to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. Data rates and volumes from experimental facilities are also straining the current HEP infrastructure in its ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. A close integration of high-performance computing (HPC) simulation and data analysis will greatly aid in interpreting the results of HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. Long-range planning between HEP and ASCR will be required to meet HEP’s research needs. To best use ASCR HPC resources, the experimental HEP program needs (1) an established, long-term plan for access to ASCR computational and data resources, (2) the ability to map workflows to HPC resources, (3) the ability for ASCR facilities to accommodate workflows run by collaborations potentially comprising thousands of individual members, (4) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, (5) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.« less

Energy and daylighting: A correlation between quality of light and energy consciousness

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

Krug, N.

1997-12-31

Energy and Daylighting, an advanced topics graduate/professional elective has been established to help the student develop a deeper understanding of Architectural Daylighting, Energy Conserving Design, and Material/Construction/Methods through direct application. After a brief survey of the principles and applications of current and developing attitudes and techniques in energy conservation and natural lighting strategies is conducted (in order to build upon previous courses), an extensive exercise follows which allows the student the opportunity for direct applications. Both computer modeling/analysis and physical modeling (light box simulation with photographic documentation) are employed to focus attention on the interrelationships between natural lighting and passivemore » energy conserving design--all within the context of establishing environmental (interior) quality and (exterior) design direction. As a result, students broaden their understanding of natural light and energy conservation as design tools; the importance of environmental responsibility, both built and natural environments; and using computer analysis as a design tool. This presentation centers around the activities and results obtained from explorations into Energy and Daylighting. Discussion will highlight the course objectives, the methodology involved in the studies, specific requirements and means of evaluation, a slide show of befores and afters (results), and a retrospective look at the course`s value, as well as future directions and implications.« less

Drivers of U.S. Household Energy Consumption, 1980-2009

EIA Publications

2015-01-01

In 2012, the residential sector accounted for 21% of total primary energy consumption and about 20% of carbon dioxide emissions in the United States (computed from EIA 2013). Because of the impacts of residential sector energy use on the environment and the economy, this study was undertaken to help provide a better understanding of the factors affecting energy consumption in this sector. The analysis is based on the U.S. Energy Information Administration's (EIA) residential energy consumption surveys (RECS) 1980-2009.

Fast Learning for Immersive Engagement in Energy Simulations

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

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

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

DET/MPS - The GSFC Energy Balance Programs

NASA Technical Reports Server (NTRS)

Jagielski, J. M.

1994-01-01

Direct Energy Transfer (DET) and MultiMission Spacecraft Modular Power System (MPS) computer programs perform mathematical modeling and simulation to aid in design and analysis of DET and MPS spacecraft power system performance in order to determine energy balance of subsystem. DET spacecraft power system feeds output of solar photovoltaic array and nickel cadmium batteries directly to spacecraft bus. MPS system, Standard Power Regulator Unit (SPRU) utilized to operate array at array's peak power point. DET and MPS perform minute-by-minute simulation of performance of power system. Results of simulation focus mainly on output of solar array and characteristics of batteries. Both packages limited in terms of orbital mechanics, they have sufficient capability to calculate data on eclipses and performance of arrays for circular or near-circular orbits. DET and MPS written in FORTRAN-77 with some VAX FORTRAN-type extensions. Both available in three versions: GSC-13374, for DEC VAX-series computers running VMS. GSC-13443, for UNIX-based computers. GSC-13444, for Apple Macintosh computers.

Development of a thermal and structural analysis procedure for cooled radial turbines

NASA Technical Reports Server (NTRS)

Kumar, Ganesh N.; Deanna, Russell G.

1988-01-01

A procedure for computing the rotor temperature and stress distributions in a cooled radial turbine are considered. Existing codes for modeling the external mainstream flow and the internal cooling flow are used to compute boundary conditions for the heat transfer and stress analysis. The inviscid, quasi three dimensional code computes the external free stream velocity. The external velocity is then used in a boundary layer analysis to compute the external heat transfer coefficients. Coolant temperatures are computed by a viscous three dimensional internal flow cade for the momentum and energy equation. These boundary conditions are input to a three dimensional heat conduction code for the calculation of rotor temperatures. The rotor stress distribution may be determined for the given thermal, pressure and centrifugal loading. The procedure is applied to a cooled radial turbine which will be tested at the NASA Lewis Research Center. Representative results are given.

Computer-aided modelling and analysis of PV systems: a comparative study.

PubMed

Koukouvaos, Charalambos; Kandris, Dionisis; Samarakou, Maria

2014-01-01

Modern scientific advances have enabled remarkable efficacy for photovoltaic systems with regard to the exploitation of solar energy, boosting them into having a rapidly growing position among the systems developed for the production of renewable energy. However, in many cases the design, analysis, and control of photovoltaic systems are tasks which are quite complex and thus difficult to be carried out. In order to cope with this kind of problems, appropriate software tools have been developed either as standalone products or parts of general purpose software platforms used to model and simulate the generation, transmission, and distribution of solar energy. The utilization of this kind of software tools may be extremely helpful to the successful performance evaluation of energy systems with maximum accuracy and minimum cost in time and effort. The work presented in this paper aims on a first level at the performance analysis of various configurations of photovoltaic systems through computer-aided modelling. On a second level, it provides a comparative evaluation of the credibility of two of the most advanced graphical programming environments, namely, Simulink and LabVIEW, with regard to their application in photovoltaic systems.

Computer-Aided Modelling and Analysis of PV Systems: A Comparative Study

PubMed Central

Koukouvaos, Charalambos

2014-01-01

Modern scientific advances have enabled remarkable efficacy for photovoltaic systems with regard to the exploitation of solar energy, boosting them into having a rapidly growing position among the systems developed for the production of renewable energy. However, in many cases the design, analysis, and control of photovoltaic systems are tasks which are quite complex and thus difficult to be carried out. In order to cope with this kind of problems, appropriate software tools have been developed either as standalone products or parts of general purpose software platforms used to model and simulate the generation, transmission, and distribution of solar energy. The utilization of this kind of software tools may be extremely helpful to the successful performance evaluation of energy systems with maximum accuracy and minimum cost in time and effort. The work presented in this paper aims on a first level at the performance analysis of various configurations of photovoltaic systems through computer-aided modelling. On a second level, it provides a comparative evaluation of the credibility of two of the most advanced graphical programming environments, namely, Simulink and LabVIEW, with regard to their application in photovoltaic systems. PMID:24772007

Program Helps To Determine Chemical-Reaction Mechanisms

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Radhakrishnan, K.

1995-01-01

General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code developed for use in solving complex, homogeneous, gas-phase, chemical-kinetics problems. Provides for efficient and accurate chemical-kinetics computations and provides for sensitivity analysis for variety of problems, including problems involving honisothermal conditions. Incorporates mathematical models for static system, steady one-dimensional inviscid flow, reaction behind incident shock wave (with boundary-layer correction), and perfectly stirred reactor. Computations of equilibrium properties performed for following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. Written in FORTRAN 77 with exception of NAMELIST extensions used for input.

Evaluation of Rankine cycle air conditioning system hardware by computer simulation

NASA Technical Reports Server (NTRS)

Healey, H. M.; Clark, D.

1978-01-01

A computer program for simulating the performance of a variety of solar powered Rankine cycle air conditioning system components (RCACS) has been developed. The computer program models actual equipment by developing performance maps from manufacturers data and is capable of simulating off-design operation of the RCACS components. The program designed to be a subroutine of the Marshall Space Flight Center (MSFC) Solar Energy System Analysis Computer Program 'SOLRAD', is a complete package suitable for use by an occasional computer user in developing performance maps of heating, ventilation and air conditioning components.

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

Conformational free energies of methyl-α-L-iduronic and methyl-β-D-glucuronic acids in water

NASA Astrophysics Data System (ADS)

Babin, Volodymyr; Sagui, Celeste

2010-03-01

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a nonequilibrium umbrella sampling method, in this case, the recently developed adaptively biased molecular dynamics method, to compute an approximate free energy for the slow modes of the solute in explicit solvent. This approximate free energy is then used to set up a Hamiltonian replica exchange scheme that samples both from biased and unbiased distributions. The final accurate free energy is recovered via the weighted histogram analysis technique applied to all the replicas, and equilibrium properties of the solute are computed from the unbiased trajectory. We illustrate the approach by applying it to the study of the puckering landscapes of the methyl glycosides of α-L-iduronic acid and its C5 epimer β-D-glucuronic acid in water. Big savings in computational resources are gained in comparison to the standard parallel tempering method.

Conformational free energies of methyl-alpha-L-iduronic and methyl-beta-D-glucuronic acids in water.

PubMed

Babin, Volodymyr; Sagui, Celeste

2010-03-14

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a nonequilibrium umbrella sampling method, in this case, the recently developed adaptively biased molecular dynamics method, to compute an approximate free energy for the slow modes of the solute in explicit solvent. This approximate free energy is then used to set up a Hamiltonian replica exchange scheme that samples both from biased and unbiased distributions. The final accurate free energy is recovered via the weighted histogram analysis technique applied to all the replicas, and equilibrium properties of the solute are computed from the unbiased trajectory. We illustrate the approach by applying it to the study of the puckering landscapes of the methyl glycosides of alpha-L-iduronic acid and its C5 epimer beta-D-glucuronic acid in water. Big savings in computational resources are gained in comparison to the standard parallel tempering method.

Random walk numerical simulation for hopping transport at finite carrier concentrations: diffusion coefficient and transport energy concept.

PubMed

Gonzalez-Vazquez, J P; Anta, Juan A; Bisquert, Juan

2009-11-28

The random walk numerical simulation (RWNS) method is used to compute diffusion coefficients for hopping transport in a fully disordered medium at finite carrier concentrations. We use Miller-Abrahams jumping rates and an exponential distribution of energies to compute the hopping times in the random walk simulation. The computed diffusion coefficient shows an exponential dependence with respect to Fermi-level and Arrhenius behavior with respect to temperature. This result indicates that there is a well-defined transport level implicit to the system dynamics. To establish the origin of this transport level we construct histograms to monitor the energies of the most visited sites. In addition, we construct "corrected" histograms where backward moves are removed. Since these moves do not contribute to transport, these histograms provide a better estimation of the effective transport level energy. The analysis of this concept in connection with the Fermi-level dependence of the diffusion coefficient and the regime of interest for the functioning of dye-sensitised solar cells is thoroughly discussed.

HEPLIB `91: International users meeting on the support and environments of high energy physics computing

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

Johnstad, H.

The purpose of this meeting is to discuss the current and future HEP computing support and environments from the perspective of new horizons in accelerator, physics, and computing technologies. Topics of interest to the Meeting include (but are limited to): the forming of the HEPLIB world user group for High Energy Physic computing; mandate, desirables, coordination, organization, funding; user experience, international collaboration; the roles of national labs, universities, and industry; range of software, Monte Carlo, mathematics, physics, interactive analysis, text processors, editors, graphics, data base systems, code management tools; program libraries, frequency of updates, distribution; distributed and interactive computing, datamore » base systems, user interface, UNIX operating systems, networking, compilers, Xlib, X-Graphics; documentation, updates, availability, distribution; code management in large collaborations, keeping track of program versions; and quality assurance, testing, conventions, standards.« less

HEPLIB 91: International users meeting on the support and environments of high energy physics computing

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

Johnstad, H.

The purpose of this meeting is to discuss the current and future HEP computing support and environments from the perspective of new horizons in accelerator, physics, and computing technologies. Topics of interest to the Meeting include (but are limited to): the forming of the HEPLIB world user group for High Energy Physic computing; mandate, desirables, coordination, organization, funding; user experience, international collaboration; the roles of national labs, universities, and industry; range of software, Monte Carlo, mathematics, physics, interactive analysis, text processors, editors, graphics, data base systems, code management tools; program libraries, frequency of updates, distribution; distributed and interactive computing, datamore » base systems, user interface, UNIX operating systems, networking, compilers, Xlib, X-Graphics; documentation, updates, availability, distribution; code management in large collaborations, keeping track of program versions; and quality assurance, testing, conventions, standards.« less

"Type Ia Supernovae: Tools for Studying Dark Energy" Final Technical Report

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

Woosley, Stan; Kasen, Dan

2017-05-10

Final technical report for project "Type Ia Supernovae: Tools for the Study of Dark Energy" awarded jointly to scientists at the University of California, Santa Cruz and Berkeley, for computer modeling, theory and data analysis relevant to the use of Type Ia supernovae as standard candles for cosmology.

Computer Review Can Cut HVAC Energy Use

ERIC Educational Resources Information Center

McClure, Charles J. R.

1974-01-01

A computerized review of construction bidding documents, usually done by a consulting engineer, can reveal how much money it will cost to operate various alternative types of HVAC equipment over a school's lifetime. The review should include a computerized load calculation, energy systems flow diagram, control system analysis, and a computerized…

Berkeley Lab - Materials Sciences Division

Science.gov Websites

Computational Study of Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Excited-State Phenomena in Energy Materials Center for X-ray Optics MSD Facilities Ion Beam Analysis Behavior of Lithium Metal across a Rigid Block Copolymer Electrolyte Membrane. Journal of the

User's manual for the Shuttle Electric Power System analysis computer program (SEPS), volume 2 of program documentation

NASA Technical Reports Server (NTRS)

Bains, R. W.; Herwig, H. A.; Luedeman, J. K.; Torina, E. M.

1974-01-01

The Shuttle Electric Power System Analysis SEPS computer program which performs detailed load analysis including predicting energy demands and consumables requirements of the shuttle electric power system along with parameteric and special case studies on the shuttle electric power system is described. The functional flow diagram of the SEPS program is presented along with data base requirements and formats, procedure and activity definitions, and mission timeline input formats. Distribution circuit input and fixed data requirements are included. Run procedures and deck setups are described.

Sublaminate- or ply-level analysis of composites and strain energy release rates of end-notch and mixed-mode fracture specimens

NASA Technical Reports Server (NTRS)

Valisetty, Rao R.; Chamis, Christos C.

1988-01-01

The sublaminate or ply-level analysis of composite structures is presently undertaken by a computational procedure yielding the stresses in regions affected by delaminations, transverse cracks, and discontinuities that are related to material properties, geometries, and loads. Attention is given to layers or groups of layers that are immediately affected by flaws; these are analyzed as if they were homogeneous bodies in equilibrium, in isolation from the rest of the laminate. Computed stresses agree with those from a three-dimensional FEM analysis.

Experimental and Numerical Analysis of Axially Compressed Circular Cylindrical Fiber-Reinforced Panels with Various Boundary Conditions.

DTIC Science & Technology

1981-10-01

Numerical predictions used in the compari- sons were obtained from the energy -based, finite-difference computer proqram CLAPP. Test specimens were clamped...edges V LONGITUDINAL STIFFENERS 45 I. Introduction 45 2. Stiffener Strain Energy 46 3. Stiffener Energy in Matrix Form 47 4. Displacement Continuity 49...that theoretical bifurcation loads predicted by the energy method represent upper bounds to the classical bifurcation loads associated with the test

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

DTIC Science & Technology

2007-03-01

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

NREL Analysis: Reimagining What's Possible for Clean Energy, Continuum Magazine, Summer 2015 / Issue 8; NREL (National Renewable Energy Laboratory)

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

None

This issue of Continuum Magazine covers the depth and breadth of NREL's ever-expanding analytical capabilities. For example, in one project we are leading national efforts to create a computer model of one of the most complex systems ever built. This system, the eastern part of the North American power grid, will likely host an increasing percentage of renewable energy in years to come. Understanding how this system will work is important to its success - and NREL analysis is playing a major role. We are also identifying the connections among energy, the environment and the economy through analysis that willmore » point us toward a 'water smart' future.« less

Prediction of the translocon-mediated membrane insertion free energies of protein sequences.

PubMed

Park, Yungki; Helms, Volkhard

2008-05-15

Helical membrane proteins (HMPs) play crucial roles in a variety of cellular processes. Unlike water-soluble proteins, HMPs need not only to fold but also get inserted into the membrane to be fully functional. This process of membrane insertion is mediated by the translocon complex. Thus, it is of great interest to develop computational methods for predicting the translocon-mediated membrane insertion free energies of protein sequences. We have developed Membrane Insertion (MINS), a novel sequence-based computational method for predicting the membrane insertion free energies of protein sequences. A benchmark test gives a correlation coefficient of 0.74 between predicted and observed free energies for 357 known cases, which corresponds to a mean unsigned error of 0.41 kcal/mol. These results are significantly better than those obtained by traditional hydropathy analysis. Moreover, the ability of MINS to reasonably predict membrane insertion free energies of protein sequences allows for effective identification of transmembrane (TM) segments. Subsequently, MINS was applied to predict the membrane insertion free energies of 316 TM segments found in known structures. An in-depth analysis of the predicted free energies reveals a number of interesting findings about the biogenesis and structural stability of HMPs. A web server for MINS is available at http://service.bioinformatik.uni-saarland.de/mins

Symbolic derivation of high-order Rayleigh-Schroedinger perturbation energies using computer algebra: Application to vibrational-rotational analysis of diatomic molecules

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

Herbert, John M.

1997-01-01

Rayleigh-Schroedinger perturbation theory is an effective and popular tool for describing low-lying vibrational and rotational states of molecules. This method, in conjunction with ab initio techniques for computation of electronic potential energy surfaces, can be used to calculate first-principles molecular vibrational-rotational energies to successive orders of approximation. Because of mathematical complexities, however, such perturbation calculations are rarely extended beyond the second order of approximation, although recent work by Herbert has provided a formula for the nth-order energy correction. This report extends that work and furnishes the remaining theoretical details (including a general formula for the Rayleigh-Schroedinger expansion coefficients) necessary formore » calculation of energy corrections to arbitrary order. The commercial computer algebra software Mathematica is employed to perform the prohibitively tedious symbolic manipulations necessary for derivation of generalized energy formulae in terms of universal constants, molecular constants, and quantum numbers. As a pedagogical example, a Hamiltonian operator tailored specifically to diatomic molecules is derived, and the perturbation formulae obtained from this Hamiltonian are evaluated for a number of such molecules. This work provides a foundation for future analyses of polyatomic molecules, since it demonstrates that arbitrary-order perturbation theory can successfully be applied with the aid of commercially available computer algebra software.« less

A simplified solar cell array modelling program

NASA Technical Reports Server (NTRS)

Hughes, R. D.

1982-01-01

As part of the energy conversion/self sufficiency efforts of DSN engineering, it was necessary to have a simplified computer model of a solar photovoltaic (PV) system. This article describes the analysis and simplifications employed in the development of a PV cell array computer model. The analysis of the incident solar radiation, steady state cell temperature and the current-voltage characteristics of a cell array are discussed. A sample cell array was modelled and the results are presented.

A Computational Approach for Model Update of an LS-DYNA Energy Absorbing Cell

NASA Technical Reports Server (NTRS)

Horta, Lucas G.; Jackson, Karen E.; Kellas, Sotiris

2008-01-01

NASA and its contractors are working on structural concepts for absorbing impact energy of aerospace vehicles. Recently, concepts in the form of multi-cell honeycomb-like structures designed to crush under load have been investigated for both space and aeronautics applications. Efforts to understand these concepts are progressing from tests of individual cells to tests of systems with hundreds of cells. Because of fabrication irregularities, geometry irregularities, and material properties uncertainties, the problem of reconciling analytical models, in particular LS-DYNA models, with experimental data is a challenge. A first look at the correlation results between single cell load/deflection data with LS-DYNA predictions showed problems which prompted additional work in this area. This paper describes a computational approach that uses analysis of variance, deterministic sampling techniques, response surface modeling, and genetic optimization to reconcile test with analysis results. Analysis of variance provides a screening technique for selection of critical parameters used when reconciling test with analysis. In this study, complete ignorance of the parameter distribution is assumed and, therefore, the value of any parameter within the range that is computed using the optimization procedure is considered to be equally likely. Mean values from tests are matched against LS-DYNA solutions by minimizing the square error using a genetic optimization. The paper presents the computational methodology along with results obtained using this approach.

EnergyPlus Run Time Analysis

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

Hong, Tianzhen; Buhl, Fred; Haves, Philip

2008-09-20

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

A computational study of Na behavior on graphene

NASA Astrophysics Data System (ADS)

Malyi, Oleksandr I.; Sopiha, Kostiantyn; Kulish, Vadym V.; Tan, Teck L.; Manzhos, Sergei; Persson, Clas

2015-04-01

We present the first ab initio and molecular dynamics study of Na adsorption and diffusion on ideal graphene that considers Na-Na interaction and dispersion forces. From density functional theory (DFT) calculations using the generalized gradient approximation (GGA), the binding energy (vs. the vacuum reference state) of -0.75 eV is higher than the cohesive energy of Na metal (E

Analysis of Composite Skin-Stiffener Debond Specimens Using Volume Elements and a Shell/3D Modeling Technique

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Minguet, Pierre J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The debonding of a skin/stringer specimen subjected to tension was studied using three-dimensional volume element modeling and computational fracture mechanics. Mixed mode strain energy release rates were calculated from finite element results using the virtual crack closure technique. The simulations revealed an increase in total energy release rate in the immediate vicinity of the free edges of the specimen. Correlation of the computed mixed-mode strain energy release rates along the delamination front contour with a two-dimensional mixed-mode interlaminar fracture criterion suggested that in spite of peak total energy release rates at the free edge the delamination would not advance at the edges first. The qualitative prediction of the shape of the delamination front was confirmed by X-ray photographs of a specimen taken during testing. The good correlation between prediction based on analysis and experiment demonstrated the efficiency of a mixed-mode failure analysis for the investigation of skin/stiffener separation due to delamination in the adherents. The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is also demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

Using Machine Learning and Data Analysis to Improve Customer Acquisition and Marketing in Residential Solar

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

Sigrin, Benjamin O

High customer acquisition costs remain a persistent challenge in the U.S. residential solar industry. Effective customer acquisition in the residential solar market is increasingly achieved with the help of data analysis and machine learning, whether that means more targeted advertising, understanding customer motivations, or responding to competitors. New research by the National Renewable Energy Laboratory, Sandia National Laboratories, Vanderbilt University, University of Pennsylvania, and the California Center for Sustainable Energy and funded through the U.S. Department of Energy's Solar Energy Evolution and Diffusion (SEEDS) program demonstrates novel computational methods that can help drive down costs in the residential solar industry.

Operating experience with LEAP from the perspective of the computing applications analyst

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

Ford, W.E. III; Horwedel, J.E.; McAdoo, J.W.

1981-05-01

The Long-Term Energy Analysis Program (LEAP), which was used for the energy price-quantity projections in the 1978 Annual Report to Congress (ARC '78) and used in an ORNL research program to develop and demonstrate a procedure for evaluating energy-economic modeling computer codes and the important results derived therefrom, is discussed. The LEAP system used in the ORNL research, the mechanics of executing LEAP, and the personnel skills required to execute the system are described. In addition, a LEAP sample problem, subroutine hierarchical flowcharts, and input tables for the ARC '78 energy-economic model are included. Results of a study to testmore » the capability of the LEAP system used in the ORNL research to reproduce the ARC '78 results credited to LEAP are presented.« less

The Effects of Hydration on Protein of Azurin using Coarse-Grained Method and The Free-Energy Analysis

NASA Astrophysics Data System (ADS)

Fitrasari, Dian; Purqon, Acep

2017-07-01

Proteins play important roles in body metabolism. However, to reveal hydration effects, it is cost computing especially for all-atom calculation. Coarse-grained method is one of potential solution to reduce the calculation and computable in longer timescale. Furthermore, the protein of Azurin is interesting protein and potentially applicable to cancer medicine for the stability property reason. We investigate the effects of hydration on Azurin, the conformation and the stabilities. Furthermore, we analyze the free-energy of the conformation system to find the favorable structure using free energy perturbation (FEP) calculation. Our calculation results show that free energy value of azurin is -136.9 kJ/mol. It shows a good agreement with experimental results with relative error index remained at 0.07%.

Virtual substitution scan via single-step free energy perturbation.

PubMed

Chiang, Ying-Chih; Wang, Yi

2016-02-05

With the rapid expansion of our computing power, molecular dynamics (MD) simulations ranging from hundreds of nanoseconds to microseconds or even milliseconds have become increasingly common. The majority of these long trajectories are obtained from plain (vanilla) MD simulations, where no enhanced sampling or free energy calculation method is employed. To promote the 'recycling' of these trajectories, we developed the Virtual Substitution Scan (VSS) toolkit as a plugin of the open-source visualization and analysis software VMD. Based on the single-step free energy perturbation (sFEP) method, VSS enables the user to post-process a vanilla MD trajectory for a fast free energy scan of substituting aryl hydrogens by small functional groups. Dihedrals of the functional groups are sampled explicitly in VSS, which improves the performance of the calculation and is found particularly important for certain groups. As a proof-of-concept demonstration, we employ VSS to compute the solvation free energy change upon substituting the hydrogen of a benzene molecule by 12 small functional groups frequently considered in lead optimization. Additionally, VSS is used to compute the relative binding free energy of four selected ligands of the T4 lysozyme. Overall, the computational cost of VSS is only a fraction of the corresponding multi-step FEP (mFEP) calculation, while its results agree reasonably well with those of mFEP, indicating that VSS offers a promising tool for rapid free energy scan of small functional group substitutions. This article is protected by copyright. All rights reserved. © 2016 Wiley Periodicals, Inc.

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

PubMed Central

Gallicchio, Emilio; Deng, Nanjie; He, Peng; Wickstrom, Lauren; Perryman, Alexander L.; Santiago, Daniel N.; Forli, Stefano; Olson, Arthur J.; Levy, Ronald M.

2014-01-01

As part of the SAMPL4 blind challenge, filtered AutoDock Vina ligand docking predictions and large scale binding energy distribution analysis method binding free energy calculations have been applied to the virtual screening of a focused library of candidate binders to the LEDGF site of the HIV integrase protein. The computational protocol leveraged docking and high level atomistic models to improve enrichment. The enrichment factor of our blind predictions ranked best among all of the computational submissions, and second best overall. This work represents to our knowledge the first example of the application of an all-atom physics-based binding free energy model to large scale virtual screening. A total of 285 parallel Hamiltonian replica exchange molecular dynamics absolute protein-ligand binding free energy simulations were conducted starting from docked poses. The setup of the simulations was fully automated, calculations were distributed on multiple computing resources and were completed in a 6-weeks period. The accuracy of the docked poses and the inclusion of intramolecular strain and entropic losses in the binding free energy estimates were the major factors behind the success of the method. Lack of sufficient time and computing resources to investigate additional protonation states of the ligands was a major cause of mispredictions. The experiment demonstrated the applicability of binding free energy modeling to improve hit rates in challenging virtual screening of focused ligand libraries during lead optimization. PMID:24504704

Acceleration of the matrix multiplication of Radiance three phase daylighting simulations with parallel computing on heterogeneous hardware of personal computer

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

Zuo, Wangda; McNeil, Andrew; Wetter, Michael

2013-05-23

Building designers are increasingly relying on complex fenestration systems to reduce energy consumed for lighting and HVAC in low energy buildings. Radiance, a lighting simulation program, has been used to conduct daylighting simulations for complex fenestration systems. Depending on the configurations, the simulation can take hours or even days using a personal computer. This paper describes how to accelerate the matrix multiplication portion of a Radiance three-phase daylight simulation by conducting parallel computing on heterogeneous hardware of a personal computer. The algorithm was optimized and the computational part was implemented in parallel using OpenCL. The speed of new approach wasmore » evaluated using various daylighting simulation cases on a multicore central processing unit and a graphics processing unit. Based on the measurements and analysis of the time usage for the Radiance daylighting simulation, further speedups can be achieved by using fast I/O devices and storing the data in a binary format.« less

Influence of 2D Finite Element Modeling Assumptions on Debonding Prediction for Composite Skin-stiffener Specimens Subjected to Tension and Bending

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Minguet, Pierre J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The influence of two-dimensional finite element modeling assumptions on the debonding prediction for skin-stiffener specimens was investigated. Geometrically nonlinear finite element analyses using two-dimensional plane-stress and plane strain elements as well as three different generalized plane strain type approaches were performed. The computed deflections, skin and flange strains, transverse tensile stresses and energy release rates were compared to results obtained from three-dimensional simulations. The study showed that for strains and energy release rate computations the generalized plane strain assumptions yielded results closest to the full three-dimensional analysis. For computed transverse tensile stresses the plane stress assumption gave the best agreement. Based on this study it is recommended that results from plane stress and plane strain models be used as upper and lower bounds. The results from generalized plane strain models fall between the results obtained from plane stress and plane strain models. Two-dimensional models may also be used to qualitatively evaluate the stress distribution in a ply and the variation of energy release rates and mixed mode ratios with lamination length. For more accurate predictions, however, a three-dimensional analysis is required.

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

PubMed

Awasthi, Shalini; Kapil, Venkat; Nair, Nisanth N

2016-06-15

Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free energy wells, the computational time to sample them becomes very large. To alleviate this problem, we combine the standard Umbrella Sampling (US) technique with MTD to sample orthogonal collective variables (CVs) in a simultaneous way. Within this scheme, we construct the equilibrium distribution of CVs from biased distributions obtained from independent MTD simulations with umbrella potentials. Reweighting is carried out by a procedure that combines US reweighting and Tiwary-Parrinello MTD reweighting within the Weighted Histogram Analysis Method (WHAM). The approach is ideal for a controlled sampling of a CV in a MTD simulation, making it computationally efficient in sampling flat, broad, and unbound free energy surfaces. This technique also allows for a distributed sampling of a high-dimensional free energy surface, further increasing the computational efficiency in sampling. We demonstrate the application of this technique in sampling high-dimensional surface for various chemical reactions using ab initio and QM/MM hybrid molecular dynamics simulations. Further, to carry out MTD bias reweighting for computing forward reaction barriers in ab initio or QM/MM simulations, we propose a computationally affordable approach that does not require recrossing trajectories. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Sequence-structure mapping errors in the PDB: OB-fold domains

PubMed Central

Venclovas, Česlovas; Ginalski, Krzysztof; Kang, Chulhee

2004-01-01

The Protein Data Bank (PDB) is the single most important repository of structural data for proteins and other biologically relevant molecules. Therefore, it is critically important to keep the PDB data, as much as possible, error-free. In this study, we have analyzed PDB crystal structures possessing oligonucleotide/oligosaccharide binding (OB)-fold, one of the highly populated folds, for the presence of sequence-structure mapping errors. Using energy-based structure quality assessment coupled with sequence analyses, we have found that there are at least five OB-structures in the PDB that have regions where sequences have been incorrectly mapped onto the structure. We have demonstrated that the combination of these computation techniques is effective not only in detecting sequence-structure mapping errors, but also in providing guidance to correct them. Namely, we have used results of computational analysis to direct a revision of X-ray data for one of the PDB entries containing a fairly inconspicuous sequence-structure mapping error. The revised structure has been deposited with the PDB. We suggest use of computational energy assessment and sequence analysis techniques to facilitate structure determination when homologs having known structure are available to use as a reference. Such computational analysis may be useful in either guiding the sequence-structure assignment process or verifying the sequence mapping within poorly defined regions. PMID:15133161

BESIU Physical Analysis on Hadoop Platform

NASA Astrophysics Data System (ADS)

Huo, Jing; Zang, Dongsong; Lei, Xiaofeng; Li, Qiang; Sun, Gongxing

2014-06-01

In the past 20 years, computing cluster has been widely used for High Energy Physics data processing. The jobs running on the traditional cluster with a Data-to-Computing structure, have to read large volumes of data via the network to the computing nodes for analysis, thereby making the I/O latency become a bottleneck of the whole system. The new distributed computing technology based on the MapReduce programming model has many advantages, such as high concurrency, high scalability and high fault tolerance, and it can benefit us in dealing with Big Data. This paper brings the idea of using MapReduce model to do BESIII physical analysis, and presents a new data analysis system structure based on Hadoop platform, which not only greatly improve the efficiency of data analysis, but also reduces the cost of system building. Moreover, this paper establishes an event pre-selection system based on the event level metadata(TAGs) database to optimize the data analyzing procedure.

A time to search: finding the meaning of variable activation energy.

PubMed

Vyazovkin, Sergey

2016-07-28

This review deals with the phenomenon of variable activation energy frequently observed when studying the kinetics in the liquid or solid phase. This phenomenon commonly manifests itself through nonlinear Arrhenius plots or dependencies of the activation energy on conversion computed by isoconversional methods. Variable activation energy signifies a multi-step process and has a meaning of a collective parameter linked to the activation energies of individual steps. It is demonstrated that by using appropriate models of the processes, the link can be established in algebraic form. This allows one to analyze experimentally observed dependencies of the activation energy in a quantitative fashion and, as a result, to obtain activation energies of individual steps, to evaluate and predict other important parameters of the process, and generally to gain deeper kinetic and mechanistic insights. This review provides multiple examples of such analysis as applied to the processes of crosslinking polymerization, crystallization and melting of polymers, gelation, and solid-solid morphological and glass transitions. The use of appropriate computational techniques is discussed as well.

Assessment of cardiovascular risk profile based on measurement of tophus volume in patients with gout.

PubMed

Lee, Kyung-Ann; Ryu, Se-Ri; Park, Seong-Jun; Kim, Hae-Rim; Lee, Sang-Heon

2018-05-01

Hyperuricemia and gout are associated with increased risk of cardiovascular disease and metabolic syndrome. The aim of this study was to evaluate the correlation of total tophus volumes, measured using dual-energy computed tomography, with cardiovascular risk and the presence of metabolic syndrome. Dual-energy computed tomography datasets from 91 patients with a diagnosis of gout were analyzed retrospectively. Patients who received urate lowering therapy were excluded to avoid the effect on tophus volume. The total volumes of tophaceous deposition were quantified using automated volume assessment software. The 10-year cardiovascular risk using the Framingham Risk Score and metabolic syndrome based on the Third Adult Treatment Panel criteria were estimated. Fifty-five and 36 patients with positive and negative dual-energy computed tomography results, respectively, were assessed. Patients with positive dual-energy computed tomography results showed significantly higher systolic blood pressure, diastolic blood pressure, fasting glucose, and higher prevalence of chronic kidney disease, compared with those with negative dual-energy computed tomography results. The total tophus volumes were significantly correlated with the Framingham Risk Score, and the number of metabolic syndrome components (r = 0.22 and p = 0.036 and r = 0.373 and p < 0.001, respectively). The total tophus volume was one of the independent prognostic factors for the Framingham Risk Score in a multivariate analysis. This study showed the correlation of total tophus volumes with cardiovascular risk and metabolic syndrome-related comorbidities. A high urate burden could affect unfavorable cardiovascular profiles.

Energy-Aware Computation Offloading of IoT Sensors in Cloudlet-Based Mobile Edge Computing.

PubMed

Ma, Xiao; Lin, Chuang; Zhang, Han; Liu, Jianwei

2018-06-15

Mobile edge computing is proposed as a promising computing paradigm to relieve the excessive burden of data centers and mobile networks, which is induced by the rapid growth of Internet of Things (IoT). This work introduces the cloud-assisted multi-cloudlet framework to provision scalable services in cloudlet-based mobile edge computing. Due to the constrained computation resources of cloudlets and limited communication resources of wireless access points (APs), IoT sensors with identical computation offloading decisions interact with each other. To optimize the processing delay and energy consumption of computation tasks, theoretic analysis of the computation offloading decision problem of IoT sensors is presented in this paper. In more detail, the computation offloading decision problem of IoT sensors is formulated as a computation offloading game and the condition of Nash equilibrium is derived by introducing the tool of a potential game. By exploiting the finite improvement property of the game, the Computation Offloading Decision (COD) algorithm is designed to provide decentralized computation offloading strategies for IoT sensors. Simulation results demonstrate that the COD algorithm can significantly reduce the system cost compared with the random-selection algorithm and the cloud-first algorithm. Furthermore, the COD algorithm can scale well with increasing IoT sensors.

Economic Assessment of Correlated Energy-Water Impacts using Computable General Equilibrium Modeling

NASA Astrophysics Data System (ADS)

Qiu, F.; Andrew, S.; Wang, J.; Yan, E.; Zhou, Z.; Veselka, T.

2016-12-01

Many studies on energy and water are rightfully interested in the interaction of water and energy, and their projected dependence into the future. Water is indeed an essential input to the power sector currently, and energy is required to pump water for end use in either household consumption or in industrial uses. However, each presented study either qualitatively discusses the issues, particularly about how better understanding the interconnectedness of the system is paramount in getting better policy recommendations, or considers a partial equilibrium framework where water use and energy use changes are considered explicitly without thought to other repercussions throughout the regional/national/international economic landscapes. While many studies are beginning to ask the right questions, the lack of numerical rigor raises questions of concern in conclusions discerned. Most use life cycle analysis as a method for providing numerical results, though this lacks the flexibility that economics can provide. In this study, we will perform economic analysis using computable general equilibrium models with energy-water interdependencies captured as an important factor. We atempt to answer important and interesting questions in the studies: how can we characterize the economic choice of energy technology adoptions and their implications on water use in the domestic economy. Moreover, given predictions of reductions in rain fall in the near future, how does this impact the water supply in the midst of this energy-water trade-off?

Structural Optimization Methodology for Rotating Disks of Aircraft Engines

NASA Technical Reports Server (NTRS)

Armand, Sasan C.

1995-01-01

In support of the preliminary evaluation of various engine technologies, a methodology has been developed for structurally designing the rotating disks of an aircraft engine. The structural design methodology, along with a previously derived methodology for predicting low-cycle fatigue life, was implemented in a computer program. An interface computer program was also developed that gathers the required data from a flowpath analysis program (WATE) being used at NASA Lewis. The computer program developed for this study requires minimum interaction with the user, thus allowing engineers with varying backgrounds in aeropropulsion to successfully execute it. The stress analysis portion of the methodology and the computer program were verified by employing the finite element analysis method. The 10th- stage, high-pressure-compressor disk of the Energy Efficient Engine Program (E3) engine was used to verify the stress analysis; the differences between the stresses and displacements obtained from the computer program developed for this study and from the finite element analysis were all below 3 percent for the problem solved. The computer program developed for this study was employed to structurally optimize the rotating disks of the E3 high-pressure compressor. The rotating disks designed by the computer program in this study were approximately 26 percent lighter than calculated from the E3 drawings. The methodology is presented herein.

Analysis of accident sequences and source terms at waste treatment and storage facilities for waste generated by U.S. Department of Energy Waste Management Operations, Volume 3: Appendixes C-H

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

Mueller, C.; Nabelssi, B.; Roglans-Ribas, J.

1995-04-01

This report contains the Appendices for the Analysis of Accident Sequences and Source Terms at Waste Treatment and Storage Facilities for Waste Generated by the U.S. Department of Energy Waste Management Operations. The main report documents the methodology, computational framework, and results of facility accident analyses performed as a part of the U.S. Department of Energy (DOE) Waste Management Programmatic Environmental Impact Statement (WM PEIS). The accident sequences potentially important to human health risk are specified, their frequencies are assessed, and the resultant radiological and chemical source terms are evaluated. A personal computer-based computational framework and database have been developedmore » that provide these results as input to the WM PEIS for calculation of human health risk impacts. This report summarizes the accident analyses and aggregates the key results for each of the waste streams. Source terms are estimated and results are presented for each of the major DOE sites and facilities by WM PEIS alternative for each waste stream. The appendices identify the potential atmospheric release of each toxic chemical or radionuclide for each accident scenario studied. They also provide discussion of specific accident analysis data and guidance used or consulted in this report.« less

Towards Energy-Performance Trade-off Analysis of Parallel Applications

ERIC Educational Resources Information Center

Korthikanti, Vijay Anand Reddy

2011-01-01

Energy consumption by computer systems has emerged as an important concern, both at the level of individual devices (limited battery capacity in mobile systems) and at the societal level (the production of Green House Gases). In parallel architectures, applications may be executed on a variable number of cores and these cores may operate at…

Design of Energy Storage Reactors for Dc-To-Dc Converters. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Chen, D. Y.

1975-01-01

Two methodical approaches to the design of energy-storage reactors for a group of widely used dc-to-dc converters are presented. One of these approaches is based on a steady-state time-domain analysis of piecewise-linearized circuit models of the converters, while the other approach is based on an analysis of the same circuit models, but from an energy point of view. The design procedure developed from the first approach includes a search through a stored data file of magnetic core characteristics and results in a list of usable reactor designs which meet a particular converter's requirements. Because of the complexity of this procedure, a digital computer usually is used to implement the design algorithm. The second approach, based on a study of the storage and transfer of energy in the magnetic reactors, leads to a straightforward design procedure which can be implemented with hand calculations. An equation to determine the lower-bound volume of workable cores for given converter design specifications is derived. Using this computer lower-bound volume, a comparative evaluation of various converter configurations is presented.

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sylvestre, S.; Jayabharathi, J.; Ayyapan, S.; Amalanathan, M.; Oudayakumar, K.; Herman, Ignatius A.

2015-02-01

In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between sbnd OH and sbnd COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.

Energy and technology review: Engineering modeling

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

Cabayan, H.S.; Goudreau, G.L.; Ziolkowski, R.W.

1986-10-01

This report presents information concerning: Modeling Canonical Problems in Electromagnetic Coupling Through Apertures; Finite-Element Codes for Computing Electrostatic Fields; Finite-Element Modeling of Electromagnetic Phenomena; Modeling Microwave-Pulse Compression in a Resonant Cavity; Lagrangian Finite-Element Analysis of Penetration Mechanics; Crashworthiness Engineering; Computer Modeling of Metal-Forming Processes; Thermal-Mechanical Modeling of Tungsten Arc Welding; Modeling Air Breakdown Induced by Electromagnetic Fields; Iterative Techniques for Solving Boltzmann's Equations for p-Type Semiconductors; Semiconductor Modeling; and Improved Numerical-Solution Techniques in Large-Scale Stress Analysis.

Radiant Energy Measurements from a Scaled Jet Engine Axisymmetric Exhaust Nozzle for a Baseline Code Validation Case

NASA Technical Reports Server (NTRS)

Baumeister, Joseph F.

1994-01-01

A non-flowing, electrically heated test rig was developed to verify computer codes that calculate radiant energy propagation from nozzle geometries that represent aircraft propulsion nozzle systems. Since there are a variety of analysis tools used to evaluate thermal radiation propagation from partially enclosed nozzle surfaces, an experimental benchmark test case was developed for code comparison. This paper briefly describes the nozzle test rig and the developed analytical nozzle geometry used to compare the experimental and predicted thermal radiation results. A major objective of this effort was to make available the experimental results and the analytical model in a format to facilitate conversion to existing computer code formats. For code validation purposes this nozzle geometry represents one validation case for one set of analysis conditions. Since each computer code has advantages and disadvantages based on scope, requirements, and desired accuracy, the usefulness of this single nozzle baseline validation case can be limited for some code comparisons.

An atomic finite element model for biodegradable polymers. Part 1. Formulation of the finite elements.

PubMed

Gleadall, Andrew; Pan, Jingzhe; Ding, Lifeng; Kruft, Marc-Anton; Curcó, David

2015-11-01

Molecular dynamics (MD) simulations are widely used to analyse materials at the atomic scale. However, MD has high computational demands, which may inhibit its use for simulations of structures involving large numbers of atoms such as amorphous polymer structures. An atomic-scale finite element method (AFEM) is presented in this study with significantly lower computational demands than MD. Due to the reduced computational demands, AFEM is suitable for the analysis of Young's modulus of amorphous polymer structures. This is of particular interest when studying the degradation of bioresorbable polymers, which is the topic of an accompanying paper. AFEM is derived from the inter-atomic potential energy functions of an MD force field. The nonlinear MD functions were adapted to enable static linear analysis. Finite element formulations were derived to represent interatomic potential energy functions between two, three and four atoms. Validation of the AFEM was conducted through its application to atomic structures for crystalline and amorphous poly(lactide). Copyright © 2015 Elsevier Ltd. All rights reserved.

Computational modeling of latent-heat-storage in PCM modified interior plaster

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

Fořt, Jan; Maděra, Jiří; Trník, Anton

2016-06-08

The latent heat storage systems represent a promising way for decrease of buildings energy consumption with respect to the sustainable development principles of building industry. The presented paper is focused on the evaluation of the effect of PCM incorporation on thermal performance of cement-lime plasters. For basic characterization of the developed materials, matrix density, bulk density, and total open porosity are measured. Thermal conductivity is accessed by transient impulse method. DSC analysis is used for the identification of phase change temperature during the heating and cooling process. Using DSC data, the temperature dependent specific heat capacity is calculated. On themore » basis of the experiments performed, the supposed improvement of the energy efficiency of characteristic building envelope system where the designed plasters are likely to be used is evaluated by a computational analysis. Obtained experimental and computational results show a potential of PCM modified plasters for improvement of thermal stability of buildings and moderation of interior climate.« less

Dynamic Analyses of Result Quality in Energy-Aware Approximate Programs

NASA Astrophysics Data System (ADS)

RIngenburg, Michael F.

Energy efficiency is a key concern in the design of modern computer systems. One promising approach to energy-efficient computation, approximate computing, trades off output precision for energy efficiency. However, this tradeoff can have unexpected effects on computation quality. This thesis presents dynamic analysis tools to study, debug, and monitor the quality and energy efficiency of approximate computations. We propose three styles of tools: prototyping tools that allow developers to experiment with approximation in their applications, online tools that instrument code to determine the key sources of error, and online tools that monitor the quality of deployed applications in real time. Our prototyping tool is based on an extension to the functional language OCaml. We add approximation constructs to the language, an approximation simulator to the runtime, and profiling and auto-tuning tools for studying and experimenting with energy-quality tradeoffs. We also present two online debugging tools and three online monitoring tools. The first online tool identifies correlations between output quality and the total number of executions of, and errors in, individual approximate operations. The second tracks the number of approximate operations that flow into a particular value. Our online tools comprise three low-cost approaches to dynamic quality monitoring. They are designed to monitor quality in deployed applications without spending more energy than is saved by approximation. Online monitors can be used to perform real time adjustments to energy usage in order to meet specific quality goals. We present prototype implementations of all of these tools and describe their usage with several applications. Our prototyping, profiling, and autotuning tools allow us to experiment with approximation strategies and identify new strategies, our online tools succeed in providing new insights into the effects of approximation on output quality, and our monitors succeed in controlling output quality while still maintaining significant energy efficiency gains.

Acoustic environmental accuracy requirements for response determination

NASA Technical Reports Server (NTRS)

Pettitt, M. R.

1983-01-01

A general purpose computer program was developed for the prediction of vehicle interior noise. This program, named VIN, has both modal and statistical energy analysis capabilities for structural/acoustic interaction analysis. The analytic models and their computer implementation were verified through simple test cases with well-defined experimental results. The model was also applied in a space shuttle payload bay launch acoustics prediction study. The computer program processes large and small problems with equal efficiency because all arrays are dynamically sized by program input variables at run time. A data base is built and easily accessed for design studies. The data base significantly reduces the computational costs of such studies by allowing the reuse of the still-valid calculated parameters of previous iterations.

Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo–NH 3 Complex

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

Bhattacharya, Papri; Heiden, Zachariah M.; Wiedner, Eric S.

We report ammonia oxidation by homolytic cleavage of all three H atoms from a Mo-15NH3 complex using the 2,4,6-tri-tert-butylphenoxyl radical to afford a Mo-alkylimido (Mo=15NR) complex (R = 2,4,6-tri-t-butylcyclohexa-2,5-dien-1-one). Reductive cleavage of Mo=15NR generates a terminal Mo≡N nitride, and a [Mo-15NH]+ complex is formed by protonation. Computational analysis describes the energetic profile for the stepwise removal of three H atoms from the Mo-15NH3 complex and the formation of Mo=15NR. Acknowledgment. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Re-search Center funded by the U.S. Department of Energy (U.S. DOE), Office of Science, Officemore » of Basic Energy Sciences. EPR and mass spectrometry experiments were performed using EMSL, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at PNNL. The authors thank Dr. Eric D. Walter and Dr. Rosalie Chu for assistance in performing EPR and mass spectroscopy analysis, respectively. Computational resources provided by the National Energy Re-search Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory. Pacific North-west National Laboratory is operated by Battelle for the U.S. DOE.« less

A Computationally Efficient Method for Polyphonic Pitch Estimation

NASA Astrophysics Data System (ADS)

Zhou, Ruohua; Reiss, Joshua D.; Mattavelli, Marco; Zoia, Giorgio

2009-12-01

This paper presents a computationally efficient method for polyphonic pitch estimation. The method employs the Fast Resonator Time-Frequency Image (RTFI) as the basic time-frequency analysis tool. The approach is composed of two main stages. First, a preliminary pitch estimation is obtained by means of a simple peak-picking procedure in the pitch energy spectrum. Such spectrum is calculated from the original RTFI energy spectrum according to harmonic grouping principles. Then the incorrect estimations are removed according to spectral irregularity and knowledge of the harmonic structures of the music notes played on commonly used music instruments. The new approach is compared with a variety of other frame-based polyphonic pitch estimation methods, and results demonstrate the high performance and computational efficiency of the approach.

Rapid Quantification of Energy Absorption and Dissipation Metrics for PPE Padding Materials

DTIC Science & Technology

2010-01-22

dampers ,   i.e.,  Hooke’s  Law  springs  and   viscous ...absorbing/dissipating materials. Input forces caused by blast pressures, determined from computational fluid dynamics (CFD) analysis and simulation...simple  lumped-­‐ parameter  elements   –  spring,  k  (energy  storage)   –  damper ,  b  (energy  dissipa/on   Rapid

Study of component technologies for fuel cell on-site integrated energy system. Volume 2: Appendices

NASA Technical Reports Server (NTRS)

Lee, W. D.; Mathias, S.

1980-01-01

This data base catalogue was compiled in order to facilitate the analysis of various on site integrated energy system with fuel cell power plants. The catalogue is divided into two sections. The first characterizes individual components in terms of their performance profiles as a function of design parameters. The second characterizes total heating and cooling systems in terms of energy output as a function of input and control variables. The integrated fuel cell systems diagrams and the computer analysis of systems are included as well as the cash flows series for baseline systems.

Incident Energy Focused Design and Validation for the Floating Potential Probe

NASA Technical Reports Server (NTRS)

Fincannon, James

2002-01-01

Utilizing the spacecraft shadowing and incident energy analysis capabilities of the NASA Glenn Research Center Power and Propulsion Office's SPACE System Power Analysis for Capability Evaluation) computer code, this paper documents the analyses for various International Space Station (ISS) Floating Potential Probe (EPP) preliminary design options. These options include various solar panel orientations and configurations as well as deployment locations on the ISS. The incident energy for the final selected option is characterized. A good correlation between the predicted data and on-orbit operational telemetry is demonstrated. Minor deviations are postulated to be induced by degradation or sensor drift.

PREFACE: International Conference on Computing in High Energy and Nuclear Physics (CHEP'07)

NASA Astrophysics Data System (ADS)

Sobie, Randall; Tafirout, Reda; Thomson, Jana

2007-07-01

The 2007 International Conference on Computing in High Energy and Nuclear Physics (CHEP) was held on 2-7 September 2007 in Victoria, British Columbia, Canada. CHEP is a major series of international conferences for physicists and computing professionals from the High Energy and Nuclear Physics community, Computer Science and Information Technology. The CHEP conference provides an international forum to exchange information on computing experience and needs for the community, and to review recent, ongoing, and future activities. The CHEP'07 conference had close to 500 attendees with a program that included plenary sessions of invited oral presentations, a number of parallel sessions comprising oral and poster presentations, and an industrial exhibition. Conference tracks covered topics in Online Computing, Event Processing, Software Components, Tools and Databases, Software Tools and Information Systems, Computing Facilities, Production Grids and Networking, Grid Middleware and Tools, Distributed Data Analysis and Information Management and Collaborative Tools. The conference included a successful whale-watching excursion involving over 200 participants and a banquet at the Royal British Columbia Museum. The next CHEP conference will be held in Prague in March 2009. We would like thank the sponsors of the conference and the staff at the TRIUMF Laboratory and the University of Victoria who made the CHEP'07 a success. Randall Sobie and Reda Tafirout CHEP'07 Conference Chairs

Evapotranspiration from areas of native vegetation in west-central Florida

USGS Publications Warehouse

Bidlake, W.R.; Woodham, W.M.; Lopez, M.A.

1993-01-01

A study was made to examine the suitability of three different micrometeorological methods for estimating evapotranspiration from selected areas of native vegetation in west-central Florida and to estimate annual evapotranspiration from those areas. Evapotranspiration was estimated using the energy- balance Bowen ratio and eddy correlation methods. Potential evapotranspiration was computed using the Penman equation. The energy-balance Bowen ratio method was used to estimate diurnal evapotrans- piration at unforested sites and yielded reasonable results; however, measurements indicated that the magnitudes of air temperature and vapor-pressure gradients above the forested sites were too small to obtain reliable evapotranspiration measurements with the energy balance Bowen ratio system. Analysis of the surface energy-balance indicated that sensible and latent heat fluxes computed using standard eddy correlation computation methods did not adequately account for available energy. Eddy correlation data were combined with the equation for the surface energy balance to yield two additional estimates of evapotranspiration. Daily potential evapotranspiration and evapotranspira- tion estimated using the energy-balance Bowen ratio method were not correlated at a unforested, dry prairie site, but they were correlated at a marsh site. Estimates of annual evapotranspiration for sites within the four vegetation types, which were based on energy-balance Bowen ratio and eddy correlation measurements, were 1,010 millimeters for dry prairie sites, 990 millimeters for marsh sites, 1,060 millimeters for pine flatwood sites, and 970 millimeters for a cypress swamp site.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Microphone array measurement system for analysis of directional and spatial variations of sound fields.

PubMed

Gover, Bradford N; Ryan, James G; Stinson, Michael R

2002-11-01

A measurement system has been developed that is capable of analyzing the directional and spatial variations in a reverberant sound field. A spherical, 32-element array of microphones is used to generate a narrow beam that is steered in 60 directions. Using an omnidirectional loudspeaker as excitation, the sound pressure arriving from each steering direction is measured as a function of time, in the form of pressure impulse responses. By subsequent analysis of these responses, the variation of arriving energy with direction is studied. The directional diffusion and directivity index of the arriving sound can be computed, as can the energy decay rate in each direction. An analysis of the 32 microphone responses themselves allows computation of the point-to-point variation of reverberation time and of sound pressure level, as well as the spatial cross-correlation coefficient, over the extent of the array. The system has been validated in simple sound fields in an anechoic chamber and in a reverberation chamber. The system characterizes these sound fields as expected, both quantitatively from the measures and qualitatively from plots of the arriving energy versus direction. It is anticipated that the system will be of value in evaluating the directional distribution of arriving energy and the degree and diffuseness of sound fields in rooms.

Quantitative ROESY analysis of computational models: structural studies of citalopram and β-cyclodextrin complexes by (1) H-NMR and computational methods.

PubMed

Ali, Syed Mashhood; Shamim, Shazia

2015-07-01

Complexation of racemic citalopram with β-cyclodextrin (β-CD) in aqueous medium was investigated to determine atom-accurate structure of the inclusion complexes. (1) H-NMR chemical shift change data of β-CD cavity protons in the presence of citalopram confirmed the formation of 1 : 1 inclusion complexes. ROESY spectrum confirmed the presence of aromatic ring in the β-CD cavity but whether one of the two or both rings was not clear. Molecular mechanics and molecular dynamic calculations showed the entry of fluoro-ring from wider side of β-CD cavity as the most favored mode of inclusion. Minimum energy computational models were analyzed for their accuracy in atomic coordinates by comparison of calculated and experimental intermolecular ROESY peak intensities, which were not found in agreement. Several least energy computational models were refined and analyzed till calculated and experimental intensities were compatible. The results demonstrate that computational models of CD complexes need to be analyzed for atom-accuracy and quantitative ROESY analysis is a promising method. Moreover, the study also validates that the quantitative use of ROESY is feasible even with longer mixing times if peak intensity ratios instead of absolute intensities are used. Copyright © 2015 John Wiley & Sons, Ltd.

AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

PubMed

Ramadoss, Vijayaraj; Dehez, François; Chipot, Christophe

2016-06-27

Computation of the free-energy changes that underlie molecular recognition and association has gained significant importance due to its considerable potential in drug discovery. The massive increase of computational power in recent years substantiates the application of more accurate theoretical methods for the calculation of binding free energies. The impact of such advances is the application of parent approaches, like computational alanine scanning, to investigate in silico the effect of amino-acid replacement in protein-ligand and protein-protein complexes, or probe the thermostability of individual proteins. Because human effort represents a significant cost that precludes the routine use of this form of free-energy calculations, minimizing manual intervention constitutes a stringent prerequisite for any such systematic computation. With this objective in mind, we propose a new plug-in, referred to as AlaScan, developed within the popular visualization program VMD to automate the major steps in alanine-scanning calculations, employing free-energy perturbation as implemented in the widely used molecular dynamics code NAMD. The AlaScan plug-in can be utilized upstream, to prepare input files for selected alanine mutations. It can also be utilized downstream to perform the analysis of different alanine-scanning calculations and to report the free-energy estimates in a user-friendly graphical user interface, allowing favorable mutations to be identified at a glance. The plug-in also assists the end-user in assessing the reliability of the calculation through rapid visual inspection.

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

NASA Astrophysics Data System (ADS)

Miloichikova, I. A.; Bespalov, V. I.; Krasnykh, A. A.; Stuchebrov, S. G.; Cherepennikov, Yu. M.; Dusaev, R. R.

2018-04-01

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1-20 MeV.

Computation of energy interaction parameters as well as electric dipole intensity parameters for the absorption spectral study of the interaction of Pr(III) with L-phenylalanine, L-glycine, L-alanine and L-aspartic acid in the presence and absence of Ca 2+ in organic solvents

NASA Astrophysics Data System (ADS)

Moaienla, T.; Singh, Th. David; Singh, N. Rajmuhon; Devi, M. Indira

2009-10-01

Studying the absorption difference and comparative absorption spectra of the interaction of Pr(III) and Nd(III) with L-phenylalanine, L-glycine, L-alanine and L-aspartic acid in the presence and absence of Ca 2+ in organic solvents, various energy interaction parameters like Slater-Condon ( FK), Racah ( Ek), Lande factor ( ξ4f), nephelauxetic ratio ( β), bonding ( b1/2), percentage-covalency ( δ) have been evaluated applying partial and multiple regression analysis. The values of oscillator strength ( P) and Judd-Ofelt electric dipole intensity parameter Tλ ( λ = 2, 4, 6) for different 4f-4f transitions have been computed. On analysis of the variation of the various energy interaction parameters as well as the changes in the oscillator strength ( P) and Tλ values reveal the mode of binding with different ligands.

Pteros: fast and easy to use open-source C++ library for molecular analysis.

PubMed

Yesylevskyy, Semen O

2012-07-15

An open-source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open-source Artistic License from http://sourceforge.net/projects/pteros/. Copyright © 2012 Wiley Periodicals, Inc.

Integrated solar energy system optimization

NASA Astrophysics Data System (ADS)

Young, S. K.

1982-11-01

The computer program SYSOPT, intended as a tool for optimizing the subsystem sizing, performance, and economics of integrated wind and solar energy systems, is presented. The modular structure of the methodology additionally allows simulations when the solar subsystems are combined with conventional technologies, e.g., a utility grid. Hourly energy/mass flow balances are computed for interconnection points, yielding optimized sizing and time-dependent operation of various subsystems. The program requires meteorological data, such as insolation, diurnal and seasonal variations, and wind speed at the hub height of a wind turbine, all of which can be taken from simulations like the TRNSYS program. Examples are provided for optimization of a solar-powered (wind turbine and parabolic trough-Rankine generator) desalinization plant, and a design analysis for a solar powered greenhouse.

Adjoint-Based Sensitivity and Uncertainty Analysis for Density and Composition: A User’s Guide

DOE PAGES

Favorite, Jeffrey A.; Perko, Zoltan; Kiedrowski, Brian C.; ...

2017-03-01

The ability to perform sensitivity analyses using adjoint-based first-order sensitivity theory has existed for decades. This paper provides guidance on how adjoint sensitivity methods can be used to predict the effect of material density and composition uncertainties in critical experiments, including when these uncertain parameters are correlated or constrained. Two widely used Monte Carlo codes, MCNP6 (Ref. 2) and SCALE 6.2 (Ref. 3), are both capable of computing isotopic density sensitivities in continuous energy and angle. Additionally, Perkó et al. have shown how individual isotope density sensitivities, easily computed using adjoint methods, can be combined to compute constrained first-order sensitivitiesmore » that may be used in the uncertainty analysis. This paper provides details on how the codes are used to compute first-order sensitivities and how the sensitivities are used in an uncertainty analysis. Constrained first-order sensitivities are computed in a simple example problem.« less

EVALUATION OF COMPUTER-CONTROLLED SCANNING ELECTRON MICROSCOPY APPLIED TO AN AMBIENT URBAN AEROSOL SAMPLE

EPA Science Inventory

Recent interest in monitoring and speciation of particulate matter has led to increased application of scanning electron microscopy (SEM) coupled with energy-dispersive x-ray analysis (EDX) to individual particle analysis. SEM/EDX provides information on the size, shape, co...

Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes.

PubMed

Chmela, Jiří; Greisch, Jean-François; Harding, Michael E; Klopper, Wim; Kappes, Manfred M; Schooss, Detlef

2018-03-08

The gas-phase laser-induced photoluminescence of cationic mononuclear gadolinium and lutetium complexes involving two 9-oxophenalen-1-one ligands is reported. Performing measurements at a temperature of 83 K enables us to resolve vibronic transitions. Via comparison to Franck-Condon computations, the main vibrational contributions to the ligand-centered phosphorescence are determined to involve rocking, wagging, and stretching of the 9-oxophenalen-1-one-lanthanoid coordination in the low-energy range, intraligand bending, and stretching in the medium- to high-energy range, rocking of the carbonyl and methine groups, and C-H stretching beyond. Whereas Franck-Condon calculations based on density-functional harmonic frequency computations reproduce the main features of the vibrationally resolved emission spectra, the absolute transition energies as determined by density functional theory are off by several thousand wavenumbers. This discrepancy is found to remain at higher computational levels. The relative energy of the Gd(III) and Lu(III) emission bands is only reproduced at the coupled-cluster singles and doubles level and beyond.

Economic optimization of operations for hybrid energy systems under variable markets

DOE PAGES

Chen, Jen; Garcia, Humberto E.

2016-05-21

We prosed a hybrid energy systems (HES) which is an important element to enable increasing penetration of clean energy. Our paper investigates the operations flexibility of HES, and develops a methodology for operations optimization for maximizing economic value based on predicted renewable generation and market information. A multi-environment computational platform for performing such operations optimization is also developed. In order to compensate for prediction error, a control strategy is accordingly designed to operate a standby energy storage element (ESE) to avoid energy imbalance within HES. The proposed operations optimizer allows systematic control of energy conversion for maximal economic value. Simulationmore » results of two specific HES configurations are included to illustrate the proposed methodology and computational capability. These results demonstrate the economic viability of HES under proposed operations optimizer, suggesting the diversion of energy for alternative energy output while participating in the ancillary service market. Economic advantages of such operations optimizer and associated flexible operations are illustrated by comparing the economic performance of flexible operations against that of constant operations. Sensitivity analysis with respect to market variability and prediction error, are also performed.« less

Economic optimization of operations for hybrid energy systems under variable markets

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

Chen, Jen; Garcia, Humberto E.

We prosed a hybrid energy systems (HES) which is an important element to enable increasing penetration of clean energy. Our paper investigates the operations flexibility of HES, and develops a methodology for operations optimization for maximizing economic value based on predicted renewable generation and market information. A multi-environment computational platform for performing such operations optimization is also developed. In order to compensate for prediction error, a control strategy is accordingly designed to operate a standby energy storage element (ESE) to avoid energy imbalance within HES. The proposed operations optimizer allows systematic control of energy conversion for maximal economic value. Simulationmore » results of two specific HES configurations are included to illustrate the proposed methodology and computational capability. These results demonstrate the economic viability of HES under proposed operations optimizer, suggesting the diversion of energy for alternative energy output while participating in the ancillary service market. Economic advantages of such operations optimizer and associated flexible operations are illustrated by comparing the economic performance of flexible operations against that of constant operations. Sensitivity analysis with respect to market variability and prediction error, are also performed.« less

All-atom calculation of protein free-energy profiles

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

The Operation of a Specialized Scientific Information and Data Analysis Center With Computer Base and Associated Communications Network.

ERIC Educational Resources Information Center

Cottrell, William B.; And Others

The Nuclear Safety Information Center (NSIC) is a highly sophisticated scientific information center operated at Oak Ridge National Laboratory (ORNL) for the U.S. Atomic Energy Commission. Its information file, which consists of both data and bibliographic information, is computer stored and numerous programs have been developed to facilitate the…

Phosphoric acid fuel cell power plant system performance model and computer program

NASA Technical Reports Server (NTRS)

Alkasab, K. A.; Lu, C. Y.

1984-01-01

A FORTRAN computer program was developed for analyzing the performance of phosphoric acid fuel cell power plant systems. Energy mass and electrochemical analysis in the reformer, the shaft converters, the heat exchangers, and the fuel cell stack were combined to develop a mathematical model for the power plant for both atmospheric and pressurized conditions, and for several commercial fuels.

Silicon ribbon technology assessment 1978-1986 - A computer-assisted analysis using PECAN

NASA Technical Reports Server (NTRS)

Kran, A.

1978-01-01

The paper presents a 1978-1986 economic outlook for silicon ribbon technology based on the capillary action shaping technique. The outlook is presented within the framework of two sets of scenarios, which develop strategy for approaching the 1986 national energy capacity cost objective of $0.50/WE peak. The PECAN (Photovoltaic Energy Conversion Analysis) simulation technique is used to develop a 1986 sheet material price ($50/sq m) which apparently can be attained without further scientific breakthrough.

Numerical Analysis of a Single Microchannel Within a High-Temperature Hydrogen Heat Exchanger for Beamed Energy Propulsion Applications

DTIC Science & Technology

2013-07-01

was subtracted. Here, based on prospective tube shell materials such as carbon fiber reinforced carbon , an emissivity of .9 was chosen. The...Conference Paper 3. DATES COVERED (From - To) 14 Jul 2013 – 19 Jul 2013 4. TITLE AND SUBTITLE Numerical Analysis of a Single Microchannel Within a High ...energy to the spacecraft via microwaves . This work computationally models three different heat exchanger channel designs for use in a beam

A Practice-Oriented Bifurcation Analysis for Pulse Energy Converters: A Stability Margin

NASA Astrophysics Data System (ADS)

Kolokolov, Yury; Monovskaya, Anna

The popularity of systems of pulse energy conversion (PEC-systems) for practical applications is due to the heightened efficiency of energy conversion processes with comparatively simple realizations. Nevertheless, a PEC-system represents a nonlinear object with a variable structure, and the bifurcation analysis remains the basic tool to describe PEC dynamics evolution. The paper is devoted to the discussion on whether the scientific viewpoint on the natural nonlinear dynamics evolution can be involved in practical applications. We focus on the problems connected with stability boundaries of an operating regime. The results of both small-signal analysis and computational bifurcation analysis are considered in the parametrical space in comparison with the results of the experimental identification of the zonal heterogeneity of the operating process. This allows to propose an adapted stability margin as a sufficiently safe distance before the point after which the operating process begins to lose the stability. Such stability margin can extend the permissible operating domain in the parametrical space at the expense of using cause-and-effect relations in the context of natural regularities of nonlinear dynamics. Reasoning and discussion are based on the experimental and computational results for a synchronous buck converter with a pulse-width modulation. The presented results can be useful, first of all, for PEC-systems with significant variation of equivalent inductance and/or capacity. We believe that the discussion supports a viewpoint by which the contemporary methods of the computational and experimental bifurcation analyses possess both analytical abilities and experimental techniques for promising solutions which could be practice-oriented for PEC-systems.

Threshold-based queuing system for performance analysis of cloud computing system with dynamic scaling

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

Shorgin, Sergey Ya.; Pechinkin, Alexander V.; Samouylov, Konstantin E.

Cloud computing is promising technology to manage and improve utilization of computing center resources to deliver various computing and IT services. For the purpose of energy saving there is no need to unnecessarily operate many servers under light loads, and they are switched off. On the other hand, some servers should be switched on in heavy load cases to prevent very long delays. Thus, waiting times and system operating cost can be maintained on acceptable level by dynamically adding or removing servers. One more fact that should be taken into account is significant server setup costs and activation times. Formore » better energy efficiency, cloud computing system should not react on instantaneous increase or instantaneous decrease of load. That is the main motivation for using queuing systems with hysteresis for cloud computing system modelling. In the paper, we provide a model of cloud computing system in terms of multiple server threshold-based infinite capacity queuing system with hysteresis and noninstantanuous server activation. For proposed model, we develop a method for computing steady-state probabilities that allow to estimate a number of performance measures.« less

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 2 quarter 1 progress report.

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

Lottes, S.A.; Bojanowski, C.; Shen, J.

2012-04-09

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to improve design allowing for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory. This quarterly report documents technical progress on the project tasks for the period of October through December 2011.« less

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 2 quarter 2 progress report

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

Lottes, S.A.; Bojanowski, C.; Shen, J.

2012-06-28

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to improve design allowing for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory. This quarterly report documents technical progress on the project tasks for the period of January through March 2012.« less

Open-Source Integrated Design-Analysis Environment For Nuclear Energy Advanced Modeling & Simulation Final Scientific/Technical Report

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

O'Leary, Patrick

The framework created through the Open-Source Integrated Design-Analysis Environment (IDAE) for Nuclear Energy Advanced Modeling & Simulation grant has simplify and democratize advanced modeling and simulation in the nuclear energy industry that works on a range of nuclear engineering applications. It leverages millions of investment dollars from the Department of Energy's Office of Nuclear Energy for modeling and simulation of light water reactors and the Office of Nuclear Energy's research and development. The IDEA framework enhanced Kitware’s Computational Model Builder (CMB) while leveraging existing open-source toolkits and creating a graphical end-to-end umbrella guiding end-users and developers through the nuclear energymore » advanced modeling and simulation lifecycle. In addition, the work deliver strategic advancements in meshing and visualization for ensembles.« less

Optimal Location through Distributed Algorithm to Avoid Energy Hole in Mobile Sink WSNs

PubMed Central

Qing-hua, Li; Wei-hua, Gui; Zhi-gang, Chen

2014-01-01

In multihop data collection sensor network, nodes near the sink need to relay on remote data and, thus, have much faster energy dissipation rate and suffer from premature death. This phenomenon causes energy hole near the sink, seriously damaging the network performance. In this paper, we first compute energy consumption of each node when sink is set at any point in the network through theoretical analysis; then we propose an online distributed algorithm, which can adjust sink position based on the actual energy consumption of each node adaptively to get the actual maximum lifetime. Theoretical analysis and experimental results show that the proposed algorithms significantly improve the lifetime of wireless sensor network. It lowers the network residual energy by more than 30% when it is dead. Moreover, the cost for moving the sink is relatively smaller. PMID:24895668

Fire-protection research for energy technology: Fy 80 year end report

NASA Astrophysics Data System (ADS)

Hasegawa, H. K.; Alvares, N. J.; Lipska, A. E.; Ford, H.; Priante, S.; Beason, D. G.

1981-05-01

This continuing research program was initiated in order to advance fire protection strategies for Fusion Energy Experiments (FEE). The program expanded to encompass other forms of energy research. Accomplishments for fiscal year 1980 were: finalization of the fault-free analysis of the Shiva fire management system; development of a second-generation, fire-growth analysis using an alternate model and new LLNL combustion dynamics data; improvements of techniques for chemical smoke aerosol analysis; development and test of a simple method to assess the corrosive potential of smoke aerosols; development of an initial aerosol dilution system; completion of primary small-scale tests for measurements of the dynamics of cable fires; finalization of primary survey format for non-LLNL energy technology facilities; and studies of fire dynamics and aerosol production from electrical insulation and computer tape cassettes.

Contingency Analysis Post-Processing With Advanced Computing and Visualization

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

Chen, Yousu; Glaesemann, Kurt; Fitzhenry, Erin

Contingency analysis is a critical function widely used in energy management systems to assess the impact of power system component failures. Its outputs are important for power system operation for improved situational awareness, power system planning studies, and power market operations. With the increased complexity of power system modeling and simulation caused by increased energy production and demand, the penetration of renewable energy and fast deployment of smart grid devices, and the trend of operating grids closer to their capacity for better efficiency, more and more contingencies must be executed and analyzed quickly in order to ensure grid reliability andmore » accuracy for the power market. Currently, many researchers have proposed different techniques to accelerate the computational speed of contingency analysis, but not much work has been published on how to post-process the large amount of contingency outputs quickly. This paper proposes a parallel post-processing function that can analyze contingency analysis outputs faster and display them in a web-based visualization tool to help power engineers improve their work efficiency by fast information digestion. Case studies using an ESCA-60 bus system and a WECC planning system are presented to demonstrate the functionality of the parallel post-processing technique and the web-based visualization tool.« less

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO-LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-04-01

This study is a comparative analysis of FTIR and FT-Raman spectra of 2-amino-4-hydroxypyrimidine. The total energies of different conformations have been obtained from DFT (B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The barrier of planarity between the most stable and planar form is also predicted. The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for the molecule using the B3LYP density functional theory (DFT) method. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. Reliable vibrational assignments were made on the basis of total energy distribution (TED) along with scaled quantum mechanical (SQM) method. The stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecule have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides, molecular electrostatic potential (MEP), Mulliken's charges analysis, and several thermodynamic properties were performed by the DFT method.

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

PubMed

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

2016-06-27

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

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

PubMed Central

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

2016-01-01

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

Atmospheric, Magnetospheric, and Plasmas in Space (AMPS) spacelab payload definition study, appendixes

NASA Technical Reports Server (NTRS)

Keeley, J. T.

1976-01-01

An equipment list, instrument baseline data, engineering drawings, mass properties computer printouts, electrical energy management, and control and display functional analysis pertinent to the AMPS (Satellite Payload) are presented.

Comparative analysis of economic models in selected solar energy computer programs

NASA Astrophysics Data System (ADS)

Powell, J. W.; Barnes, K. A.

1982-01-01

The economic evaluation models in five computer programs widely used for analyzing solar energy systems (F-CHART 3.0, F-CHART 4.0, SOLCOST, BLAST, and DOE-2) are compared. Differences in analysis techniques and assumptions among the programs are assessed from the point of view of consistency with the Federal requirements for life cycle costing (10 CFR Part 436), effect on predicted economic performance, and optimal system size, case of use, and general applicability to diverse systems types and building types. The FEDSOL program developed by the National Bureau of Standards specifically to meet the Federal life cycle cost requirements serves as a basis for the comparison. Results of the study are illustrated in test cases of two different types of Federally owned buildings: a single family residence and a low rise office building.

Spectroscopic investigation of some building blocks of organic conductors: A comparative study

NASA Astrophysics Data System (ADS)

Mukherjee, V.; Yadav, T.

2017-04-01

Theoretical molecular structures and IR and Raman spectra of di and tetra methyl substituted tetrathiafulvalene and tetraselenafulvalene molecules have been studied. These molecules belong to the organic conductor family and are immensely used as building blocks of several organic conducting devices. The Hartree-Fock and density functional theory with exchange functional B3LYP have been employed for computational purpose. We have also performed normal coordinate analysis to scale the theoretical frequencies and to calculate potential energy distributions for the conspicuous assignments. The exciting frequency and temperature dependent Raman spectra have also presented. Optimization results reveal that the sulphur derivatives possess boat shape while selenium derivatives possess planner structures. Natural bond orbitals analysis has also been performed to study second order interaction between donors and acceptors and to compute molecular orbital occupancy and energy.

Quantifying the Energy Landscape Statistics in Proteins - a Relaxation Mode Analysis

NASA Astrophysics Data System (ADS)

Cai, Zhikun; Zhang, Yang

Energy landscape, the hypersurface in the configurational space, has been a useful concept in describing complex processes that occur over a very long time scale, such as the multistep slow relaxations of supercooled liquids and folding of polypeptide chains into structured proteins. Despite extensive simulation studies, its experimental characterization still remains a challenge. To address this challenge, we developed a relaxation mode analysis (RMA) for liquids under a framework analogous to the normal mode analysis for solids. Using RMA, important statistics of the activation barriers of the energy landscape becomes accessible from experimentally measurable two-point correlation functions, e.g. using quasi-elastic and inelastic scattering experiments. We observed a prominent coarsening effect of the energy landscape. The results were further confirmed by direct sampling of the energy landscape using a metadynamics-like adaptive autonomous basin climbing computation. We first demonstrate RMA in a supercooled liquid when dynamical cooperativity emerges in the landscape-influenced regime. Then we show this framework reveals encouraging energy landscape statistics when applied to proteins.

Analyzing high energy physics data using database computing: Preliminary report

NASA Technical Reports Server (NTRS)

Baden, Andrew; Day, Chris; Grossman, Robert; Lifka, Dave; Lusk, Ewing; May, Edward; Price, Larry

1991-01-01

A proof of concept system is described for analyzing high energy physics (HEP) data using data base computing. The system is designed to scale up to the size required for HEP experiments at the Superconducting SuperCollider (SSC) lab. These experiments will require collecting and analyzing approximately 10 to 100 million 'events' per year during proton colliding beam collisions. Each 'event' consists of a set of vectors with a total length of approx. one megabyte. This represents an increase of approx. 2 to 3 orders of magnitude in the amount of data accumulated by present HEP experiments. The system is called the HEPDBC System (High Energy Physics Database Computing System). At present, the Mark 0 HEPDBC System is completed, and can produce analysis of HEP experimental data approx. an order of magnitude faster than current production software on data sets of approx. 1 GB. The Mark 1 HEPDBC System is currently undergoing testing and is designed to analyze data sets 10 to 100 times larger.

An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant

NASA Astrophysics Data System (ADS)

Sanusi, Zainab K.; Govender, Thavendran; Maguire, Glenn E. M.; Maseko, Sibusiso B.; Lin, Johnson; Kruger, Hendrik G.; Honarparvar, Bahareh

2018-03-01

The aspartate protease of the human immune deficiency type-1 virus (HIV-1) has become a crucial antiviral target in which many useful antiretroviral inhibitors have been developed. However, it seems the emergence of new HIV-1 PR mutations enhances drug resistance, hence, the available FDA approved drugs show less activity towards the protease. A mutation and insertion designated L38L↑N↑L PR was recently reported from subtype of C-SA HIV-1. An integrated two-layered ONIOM (QM:MM) method was employed in this study to examine the binding affinities of the nine HIV PR inhibitors against this mutant. The computed binding free energies as well as experimental data revealed a reduced inhibitory activity towards the L38L↑N↑L PR in comparison with subtype C-SA HIV-1 PR. This observation suggests that the insertion and mutations significantly affect the binding affinities or characteristics of the HIV PIs and/or parent PR. The same trend for the computational binding free energies was observed for eight of the nine inhibitors with respect to the experimental binding free energies. The outcome of this study shows that ONIOM method can be used as a reliable computational approach to rationalize lead compounds against specific targets. The nature of the intermolecular interactions in terms of the host-guest hydrogen bond interactions is discussed using the atoms in molecules (AIM) analysis. Natural bond orbital analysis was also used to determine the extent of charge transfer between the QM region of the L38L↑N↑L PR enzyme and FDA approved drugs. AIM analysis showed that the interaction between the QM region of the L38L↑N↑L PR and FDA approved drugs are electrostatic dominant, the bond stability computed from the NBO analysis supports the results from the AIM application. Future studies will focus on the improvement of the computational model by considering explicit water molecules in the active pocket. We believe that this approach has the potential to provide information that will aid in the design of much improved HIV-1 PR antiviral drugs.

Development of a thermal and structural analysis procedure for cooled radial turbines

NASA Technical Reports Server (NTRS)

Kumar, Ganesh N.; Deanna, Russell G.

1988-01-01

A procedure for computing the rotor temperature and stress distributions in a cooled radial turbine is considered. Existing codes for modeling the external mainstream flow and the internal cooling flow are used to compute boundary conditions for the heat transfer and stress analyses. An inviscid, quasi three-dimensional code computes the external free stream velocity. The external velocity is then used in a boundary layer analysis to compute the external heat transfer coefficients. Coolant temperatures are computed by a viscous one-dimensional internal flow code for the momentum and energy equation. These boundary conditions are input to a three-dimensional heat conduction code for calculation of rotor temperatures. The rotor stress distribution may be determined for the given thermal, pressure and centrifugal loading. The procedure is applied to a cooled radial turbine which will be tested at the NASA Lewis Research Center. Representative results from this case are included.

Multiscale Computational Analysis of Nitrogen and Oxygen Gas-Phase Thermochemistry in Hypersonic Flows

NASA Astrophysics Data System (ADS)

Bender, Jason D.

Understanding hypersonic aerodynamics is important for the design of next-generation aerospace vehicles for space exploration, national security, and other applications. Ground-level experimental studies of hypersonic flows are difficult and expensive; thus, computational science plays a crucial role in this field. Computational fluid dynamics (CFD) simulations of extremely high-speed flows require models of chemical and thermal nonequilibrium processes, such as dissociation of diatomic molecules and vibrational energy relaxation. Current models are outdated and inadequate for advanced applications. We describe a multiscale computational study of gas-phase thermochemical processes in hypersonic flows, starting at the atomic scale and building systematically up to the continuum scale. The project was part of a larger effort centered on collaborations between aerospace scientists and computational chemists. We discuss the construction of potential energy surfaces for the N4, N2O2, and O4 systems, focusing especially on the multi-dimensional fitting problem. A new local fitting method named L-IMLS-G2 is presented and compared with a global fitting method. Then, we describe the theory of the quasiclassical trajectory (QCT) approach for modeling molecular collisions. We explain how we implemented the approach in a new parallel code for high-performance computing platforms. Results from billions of QCT simulations of high-energy N2 + N2, N2 + N, and N2 + O2 collisions are reported and analyzed. Reaction rate constants are calculated and sets of reactive trajectories are characterized at both thermal equilibrium and nonequilibrium conditions. The data shed light on fundamental mechanisms of dissociation and exchange reactions -- and their coupling to internal energy transfer processes -- in thermal environments typical of hypersonic flows. We discuss how the outcomes of this investigation and other related studies lay a rigorous foundation for new macroscopic models for hypersonic CFD. This research was supported by the Department of Energy Computational Science Graduate Fellowship and by the Air Force Office of Scientific Research Multidisciplinary University Research Initiative.

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

Deshmukh, Ranjit; Wu, Grace

The MapRE (Multi-criteria Analysis for Planning Renewable Energy) GIS (Geographic Information Systems) Tools are a set of ArcGIS tools to a) conduct site suitability analysis for wind and solar resources using inclusion and exclusion criteria, and create resource maps, b) create project opportunity areas and compute various attributes such as cost, distances to existing and planned infrastructure. and environmental impact factors; and c) calculate and update various attributes for already processed renewable energy zones. In addition, MapRE data sets are geospatial data of renewable energy project opportunity areas and zones with pre-calculated attributes for several countries. These tools and datamore » are available at mapre.lbl.gov.« less

Evaluation of surface energy and radiation balance systems on the Konza Prairie

NASA Technical Reports Server (NTRS)

Fritschen, Leo J.

1987-01-01

Four Surface Energy and Radiation Balance Systems (SERBS) were installed and operated for two weeks in Kansas during July of 1986. Surface energy and radiation balances were investigated on six sites on the Konza Prairie about 3 km south of Manhattan, Kansas. Measurements were made to allow the computation of these radiation components: total solar and diffuse radiation, reflected solar radiation, net radiation, and longwave radiation upward and downward. Measurements were made to allow the computation of the sensible and latent heat fluxes by the Bowen ratio method using differential psychrometers on automatic exchange mechanisms. The report includes a description of the experimental sites, data acquisition systems and sensors, data acquisitions system operating instructions, and software used for data acquisition and analysis. In addition, data listings and plots of the energy balance components for all days and systems are given.

Reconfigurable logic in nanosecond Cu/GeTe/TiN filamentary memristors for energy-efficient in-memory computing.

PubMed

Jin, Miaomiao; Cheng, Long; Li, Yi; Hu, Siyu; Lu, Ke; Chen, Jia; Duan, Nian; Wang, Zhuorui; Zhou, Yaxiong; Chang, Ting-Chang; Miao, Xiangshui

2018-06-27

Owing to the capability of integrating the information storage and computing in the same physical location, in-memory computing with memristors has become a research hotspot as a promising route for non von Neumann architecture. However, it is still a challenge to develop high performance devices as well as optimized logic methodologies to realize energy-efficient computing. Herein, filamentary Cu/GeTe/TiN memristor is reported to show satisfactory properties with nanosecond switching speed (< 60 ns), low voltage operation (< 2 V), high endurance (>104 cycles) and good retention (>104 s @85℃). It is revealed that the charge carrier conduction mechanisms in high resistance and low resistance states are Schottky emission and hopping transport between the adjacent Cu clusters, respectively, based on the analysis of current-voltage behaviors and resistance-temperature characteristics. An intuitive picture is given to describe the dynamic processes of resistive switching. Moreover, based on the basic material implication (IMP) logic circuit, we proposed a reconfigurable logic method and experimentally implemented IMP, NOT, OR, and COPY logic functions. Design of a one-bit full adder with reduction in computational sequences and its validation in simulation further demonstrate the potential practical application. The results provide important progress towards understanding of resistive switching mechanism and realization of energy-efficient in-memory computing architecture. © 2018 IOP Publishing Ltd.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

PubMed Central

2017-01-01

The search for nanoporous materials that are highly performing for gas storage and separation is one of the contemporary challenges in material design. The computational tools to aid these experimental efforts are widely available, and adsorption isotherms are routinely computed for huge sets of (hypothetical) frameworks. Clearly the computational results depend on the interactions between the adsorbed species and the adsorbent, which are commonly described using force fields. In this paper, an extensive comparison and in-depth investigation of several force fields from literature is reported for the case of methane adsorption in the Zr-based Metal–Organic Frameworks UiO-66, UiO-67, DUT-52, NU-1000, and MOF-808. Significant quantitative differences in the computed uptake are observed when comparing different force fields, but most qualitative features are common which suggests some predictive power of the simulations when it comes to these properties. More insight into the host–guest interactions is obtained by benchmarking the force fields with an extensive number of ab initio computed single molecule interaction energies. This analysis at the molecular level reveals that especially ab initio derived force fields perform well in reproducing the ab initio interaction energies. Finally, the high sensitivity of uptake predictions on the underlying potential energy surface is explored. PMID:29170687

On the ground state energy of the delta-function Fermi gas

NASA Astrophysics Data System (ADS)

Tracy, Craig A.; Widom, Harold

2016-10-01

The weak coupling asymptotics to order γ of the ground state energy of the delta-function Fermi gas, derived heuristically in the literature, is here made rigorous. Further asymptotics are in principle computable. The analysis applies to the Gaudin integral equation, a method previously used by one of the authors for the asymptotics of large Toeplitz matrices.

Analysis and Representation of Miscellaneous Electric Loads in NEMS

EIA Publications

2017-01-01

Miscellaneous Electric Loads (MELs) comprise a growing portion of delivered energy consumption in residential and commercial buildings. Miscellaneous end uses—including televisions, personal computers, security systems, data center servers, and many other devices—have continued to penetrate into building-related market segments. Part of this proliferation of devices and equipment can be attributed to increased service demand for entertainment, computing, and convenience appliances.

A non-oscillatory energy-splitting method for the computation of compressible multi-fluid flows

NASA Astrophysics Data System (ADS)

Lei, Xin; Li, Jiequan

2018-04-01

This paper proposes a new non-oscillatory energy-splitting conservative algorithm for computing multi-fluid flows in the Eulerian framework. In comparison with existing multi-fluid algorithms in the literature, it is shown that the mass fraction model with isobaric hypothesis is a plausible choice for designing numerical methods for multi-fluid flows. Then we construct a conservative Godunov-based scheme with the high order accurate extension by using the generalized Riemann problem solver, through the detailed analysis of kinetic energy exchange when fluids are mixed under the hypothesis of isobaric equilibrium. Numerical experiments are carried out for the shock-interface interaction and shock-bubble interaction problems, which display the excellent performance of this type of schemes and demonstrate that nonphysical oscillations are suppressed around material interfaces substantially.

Phase-contrast x-ray computed tomography for biological imaging

NASA Astrophysics Data System (ADS)

Momose, Atsushi; Takeda, Tohoru; Itai, Yuji

1997-10-01

We have shown so far that 3D structures in biological sot tissues such as cancer can be revealed by phase-contrast x- ray computed tomography using an x-ray interferometer. As a next step, we aim at applications of this technique to in vivo observation, including radiographic applications. For this purpose, the size of view field is desired to be more than a few centimeters. Therefore, a larger x-ray interferometer should be used with x-rays of higher energy. We have evaluated the optimal x-ray energy from an aspect of does as a function of sample size. Moreover, desired spatial resolution to an image sensor is discussed as functions of x-ray energy and sample size, basing on a requirement in the analysis of interference fringes.

The Magellan Final Report on Cloud Computing

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

,; Coghlan, Susan; Yelick, Katherine

The goal of Magellan, a project funded through the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR), was to investigate the potential role of cloud computing in addressing the computing needs for the DOE Office of Science (SC), particularly related to serving the needs of mid- range computing and future data-intensive computing workloads. A set of research questions was formed to probe various aspects of cloud computing from performance, usability, and cost. To address these questions, a distributed testbed infrastructure was deployed at the Argonne Leadership Computing Facility (ALCF) and the National Energy Research Scientific Computingmore » Center (NERSC). The testbed was designed to be flexible and capable enough to explore a variety of computing models and hardware design points in order to understand the impact for various scientific applications. During the project, the testbed also served as a valuable resource to application scientists. Applications from a diverse set of projects such as MG-RAST (a metagenomics analysis server), the Joint Genome Institute, the STAR experiment at the Relativistic Heavy Ion Collider, and the Laser Interferometer Gravitational Wave Observatory (LIGO), were used by the Magellan project for benchmarking within the cloud, but the project teams were also able to accomplish important production science utilizing the Magellan cloud resources.« less

Optimization of design parameters of low-energy buildings

NASA Astrophysics Data System (ADS)

Vala, Jiří; Jarošová, Petra

2017-07-01

Evaluation of temperature development and related consumption of energy required for heating, air-conditioning, etc. in low-energy buildings requires the proper physical analysis, covering heat conduction, convection and radiation, including beam and diffusive components of solar radiation, on all building parts and interfaces. The system approach and the Fourier multiplicative decomposition together with the finite element technique offers the possibility of inexpensive and robust numerical and computational analysis of corresponding direct problems, as well as of the optimization ones with several design variables, using the Nelder-Mead simplex method. The practical example demonstrates the correlation between such numerical simulations and the time series of measurements of energy consumption on a small family house in Ostrov u Macochy (35 km northern from Brno).

Analysis of a semiclassical model for rotational transition probabilities. [in highly nonequilibrium flow of diatomic molecules

NASA Technical Reports Server (NTRS)

Deiwert, G. S.; Yoshikawa, K. K.

1975-01-01

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Triclosan Computational Conformational Chemistry Analysis for Antimicrobial Properties in Polymers.

PubMed

Petersen, Richard C

2015-03-01

Triclosan is a diphenyl ether antimicrobial that has been analyzed by computational conformational chemistry for an understanding of Mechanomolecular Theory. Subsequent energy profile analysis combined with easily seen three-dimensional chemistry structure models for the nonpolar molecule Triclosan show how single bond rotations can alternate rapidly at a polar and nonpolar interface. Bond rotations for the center ether oxygen atom of the two aromatic rings then expose or hide nonbonding lone-pair electrons for the oxygen atom depending on the polar nature of the immediate local molecular environment. Rapid bond movements can subsequently produce fluctuations as vibration energy. Consequently, related mechanical molecular movements calculated as energy relationships by forces acting through different bond positions can help improve on current Mechanomolecular Theory. A previous controversy reported as a discrepancy in literature contends for a possible bacterial resistance from Triclosan antimicrobial. However, findings in clinical settings have not reported a single case for Triclosan bacterial resistance in over 40 years that has been documented carefully in government reports. As a result, Triclosan is recommended whenever there is a health benefit consistent with a number of approvals for use of Triclosan in healthcare devices. Since Triclosan is the most researched antimicrobial ever, literature meta analysis with computational chemistry can best describe new molecular conditions that were previously impossible by conventional chemistry methods. Triclosan vibrational energy can now explain the molecular disruption of bacterial membranes. Further, Triclosan mechanomolecular movements help illustrate use in polymer matrix composites as an antimicrobial with two new additive properties as a toughening agent to improve matrix fracture toughness from microcracking and a hydrophobic wetting agent to help incorporate strengthening fibers. Interrelated Mechanomolecular Theory by oxygen atom bond rotations or a nitrogen-type pyramidal inversion can be shown to produce energy at a polar and nonpolar boundary condition to better make clear membrane transport of other molecules, cell recognition/signaling/defense and enzyme molecular "mixing" action.

Scaling analysis applied to the NORVEX code development and thermal energy flight experiment

NASA Technical Reports Server (NTRS)

Skarda, J. Raymond Lee; Namkoong, David; Darling, Douglas

1991-01-01

A scaling analysis is used to study the dominant flow processes that occur in molten phase change material (PCM) under 1 g and microgravity conditions. Results of the scaling analysis are applied to the development of the NORVEX (NASA Oak Ridge Void Experiment) computer program and the preparation of the Thermal Energy Storage (TES) flight experiment. The NORVEX computer program which is being developed to predict melting and freezing with void formation in a 1 g or microgravity environment of the PCM is described. NORVEX predictions are compared with the scaling and similarity results. The approach to be used to validate NORVEX with TES flight data is also discussed. Similarity and scaling show that the inertial terms must be included as part of the momentum equation in either the 1 g or microgravity environment (a creeping flow assumption is invalid). A 10(exp -4) environment was found to be a suitable microgravity environment for the proposed PCM.

Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies

NASA Astrophysics Data System (ADS)

Pollard, Travis P.; Beck, Thomas L.

2018-06-01

Attempts to establish an absolute single-ion hydration free energy scale have followed multiple strategies. Two central themes consist of (1) employing bulk pair thermodynamic data and an underlying interfacial-potential-free model to partition the hydration free energy into individual contributions [Marcus, Latimer, and tetraphenyl-arsonium/tetraphenyl-borate (TATB) methods] or (2) utilizing bulk thermodynamic and cluster data to estimate the free energy to insert a proton into water, including in principle an interfacial potential contribution [the cluster pair approximation (CPA)]. While the results for the hydration free energy of the proton agree remarkably well between the three approaches in the first category, the value differs from the CPA result by roughly +10 kcal/mol, implying a value for the effective electrochemical surface potential of water of -0.4 V. This paper provides a computational re-analysis of the TATB method for single-ion free energies using quasichemical theory. A previous study indicated a significant discrepancy between the free energies of hydration for the TA cation and the TB anion. We show that the main contribution to this large computed difference is an electrostatic artifact arising from modeling interactions in periodic boundaries. No attempt is made here to develop more accurate models for the local ion/solvent interactions that may lead to further small free energy differences between the TA and TB ions, but the results clarify the primary importance of interfacial potential effects for analysis of the various free energy scales. Results are also presented, related to the TATB assumption in the organic solvents dimethyl sulfoxide and 1,2-dichloroethane.

Cointegration of output, capital, labor, and energy

NASA Astrophysics Data System (ADS)

Stresing, R.; Lindenberger, D.; Kã¼mmel, R.

2008-11-01

Cointegration analysis is applied to the linear combinations of the time series of (the logarithms of) output, capital, labor, and energy for Germany, Japan, and the USA since 1960. The computed cointegration vectors represent the output elasticities of the aggregate energy-dependent Cobb-Douglas function. The output elasticities give the economic weights of the production factors capital, labor, and energy. We find that they are for labor much smaller and for energy much larger than the cost shares of these factors. In standard economic theory output elasticities equal cost shares. Our heterodox findings support results obtained with LINEX production functions.

Identification of cost effective energy conservation measures

NASA Technical Reports Server (NTRS)

Bierenbaum, H. S.; Boggs, W. H.

1978-01-01

In addition to a successful program of readily implemented conservation actions for reducing building energy consumption at Kennedy Space Center, recent detailed analyses have identified further substantial savings for buildings representative of technical facilities designed when energy costs were low. The techniques employed for determination of these energy savings consisted of facility configuration analysis, power and lighting measurements, detailed computer simulations and simulation verifications. Use of these methods resulted in identification of projected energy savings as large as $330,000 a year (approximately two year break-even period) in a single building. Application of these techniques to other commercial buildings is discussed

Combining Flux Balance and Energy Balance Analysis for Large-Scale Metabolic Network: Biochemical Circuit Theory for Analysis of Large-Scale Metabolic Networks

NASA Technical Reports Server (NTRS)

Beard, Daniel A.; Liang, Shou-Dan; Qian, Hong; Biegel, Bryan (Technical Monitor)

2001-01-01

Predicting behavior of large-scale biochemical metabolic networks represents one of the greatest challenges of bioinformatics and computational biology. Approaches, such as flux balance analysis (FBA), that account for the known stoichiometry of the reaction network while avoiding implementation of detailed reaction kinetics are perhaps the most promising tools for the analysis of large complex networks. As a step towards building a complete theory of biochemical circuit analysis, we introduce energy balance analysis (EBA), which compliments the FBA approach by introducing fundamental constraints based on the first and second laws of thermodynamics. Fluxes obtained with EBA are thermodynamically feasible and provide valuable insight into the activation and suppression of biochemical pathways.

Effects of skylight parameters on daylighting energy savings

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

Arasteh, D.; Johnson, R.; Selkowitz, S.

1985-05-01

Skylight parameters that affect lighting, cooling, heating, fan, and total energy use in office buildings are examined using the state-of-the-art building energy analysis computer code, DOE-2.1B. The lighting effects of skylight spatial distribution, skylight area, skylight visible transmission, well factor, illumination setpoint, interior partitions, ceiling height, and glazing characteristics are discussed. This study serves as the foundation for the creation of a DOE-2.1B data base and design tools for estimating daylighting energy savings from skylights. 13 refs., 9 figs., 1 tab.

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

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

Gerber, Richard; Hack, James; Riley, Katherine

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, andmore » deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.« less

Computational carbohydrate chemistry: what theoretical methods can tell us

PubMed Central

Woods, Robert J.

2014-01-01

Computational methods have had a long history of application to carbohydrate systems and their development in this regard is discussed. The conformational analysis of carbohydrates differs in several ways from that of other biomolecules. Many glycans appear to exhibit numerous conformations coexisting in solution at room temperature and a conformational analysis of a carbohydrate must address both spatial and temporal properties. When solution nuclear magnetic resonance data are used for comparison, the simulation must give rise to ensemble-averaged properties. In contrast, when comparing to experimental data obtained from crystal structures a simulation of a crystal lattice, rather than of an isolated molecule, is appropriate. Molecular dynamics simulations are well suited for such condensed phase modeling. Interactions between carbohydrates and other biological macromolecules are also amenable to computational approaches. Having obtained a three-dimensional structure of the receptor protein, it is possible to model with accuracy the conformation of the carbohydrate in the complex. An example of the application of free energy perturbation simulations to the prediction of carbohydrate-protein binding energies is presented. PMID:9579797

Finite Dimensional Approximations for Continuum Multiscale Problems

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

Berlyand, Leonid

2017-01-24

The completed research project concerns the development of novel computational techniques for modeling nonlinear multiscale physical and biological phenomena. Specifically, it addresses the theoretical development and applications of the homogenization theory (coarse graining) approach to calculation of the effective properties of highly heterogenous biological and bio-inspired materials with many spatial scales and nonlinear behavior. This theory studies properties of strongly heterogeneous media in problems arising in materials science, geoscience, biology, etc. Modeling of such media raises fundamental mathematical questions, primarily in partial differential equations (PDEs) and calculus of variations, the subject of the PI’s research. The focus of completed researchmore » was on mathematical models of biological and bio-inspired materials with the common theme of multiscale analysis and coarse grain computational techniques. Biological and bio-inspired materials offer the unique ability to create environmentally clean functional materials used for energy conversion and storage. These materials are intrinsically complex, with hierarchical organization occurring on many nested length and time scales. The potential to rationally design and tailor the properties of these materials for broad energy applications has been hampered by the lack of computational techniques, which are able to bridge from the molecular to the macroscopic scale. The project addressed the challenge of computational treatments of such complex materials by the development of a synergistic approach that combines innovative multiscale modeling/analysis techniques with high performance computing.« less

Computational mechanics

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

Raboin, P J

1998-01-01

The Computational Mechanics thrust area is a vital and growing facet of the Mechanical Engineering Department at Lawrence Livermore National Laboratory (LLNL). This work supports the development of computational analysis tools in the areas of structural mechanics and heat transfer. Over 75 analysts depend on thrust area-supported software running on a variety of computing platforms to meet the demands of LLNL programs. Interactions with the Department of Defense (DOD) High Performance Computing and Modernization Program and the Defense Special Weapons Agency are of special importance as they support our ParaDyn project in its development of new parallel capabilities for DYNA3D.more » Working with DOD customers has been invaluable to driving this technology in directions mutually beneficial to the Department of Energy. Other projects associated with the Computational Mechanics thrust area include work with the Partnership for a New Generation Vehicle (PNGV) for ''Springback Predictability'' and with the Federal Aviation Administration (FAA) for the ''Development of Methodologies for Evaluating Containment and Mitigation of Uncontained Engine Debris.'' In this report for FY-97, there are five articles detailing three code development activities and two projects that synthesized new code capabilities with new analytic research in damage/failure and biomechanics. The article this year are: (1) Energy- and Momentum-Conserving Rigid-Body Contact for NIKE3D and DYNA3D; (2) Computational Modeling of Prosthetics: A New Approach to Implant Design; (3) Characterization of Laser-Induced Mechanical Failure Damage of Optical Components; (4) Parallel Algorithm Research for Solid Mechanics Applications Using Finite Element Analysis; and (5) An Accurate One-Step Elasto-Plasticity Algorithm for Shell Elements in DYNA3D.« less

Spectroscopic analysis of cinnamic acid using quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vinod, K. S.; Periandy, S.; Govindarajan, M.

2015-02-01

In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

Computer implemented empirical mode decomposition method, apparatus and article of manufacture

NASA Technical Reports Server (NTRS)

Huang, Norden E. (Inventor)

1999-01-01

A computer implemented physical signal analysis method is invented. This method includes two essential steps and the associated presentation techniques of the results. All the steps exist only in a computer: there are no analytic expressions resulting from the method. The first step is a computer implemented Empirical Mode Decomposition to extract a collection of Intrinsic Mode Functions (IMF) from nonlinear, nonstationary physical signals. The decomposition is based on the direct extraction of the energy associated with various intrinsic time scales in the physical signal. Expressed in the IMF's, they have well-behaved Hilbert Transforms from which instantaneous frequencies can be calculated. The second step is the Hilbert Transform. The final result is the Hilbert Spectrum. Thus, the invention can localize any event on the time as well as the frequency axis. The decomposition can also be viewed as an expansion of the data in terms of the IMF's. Then, these IMF's, based on and derived from the data, can serve as the basis of that expansion. The local energy and the instantaneous frequency derived from the IMF's through the Hilbert transform give a full energy-frequency-time distribution of the data which is designated as the Hilbert Spectrum.

Analysis of the economics of photovoltaic-diesel-battery energy systems for remote applications

NASA Technical Reports Server (NTRS)

Brainard, W. A.

1983-01-01

Computer simulations were conducted to analyze the performance and operating cost of a photovoltaic energy source combined with a diesel generator system and battery storage. The simulations were based on the load demand profiles used for the design of an all photovoltaic energy system installed in the remote Papago Indian Village of Schuchuli, Arizona. Twenty year simulations were run using solar insolation data from Phoenix SOLMET tapes. Total energy produced, energy consumed, operation and maintenance costs were calculated. The life cycle and levelized energy costs were determined for a variety of system configurations (i.e., varying amounts of photovoltaic array and battery storage).

Advanced computational tools for 3-D seismic analysis

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

Barhen, J.; Glover, C.W.; Protopopescu, V.A.

1996-06-01

The global objective of this effort is to develop advanced computational tools for 3-D seismic analysis, and test the products using a model dataset developed under the joint aegis of the United States` Society of Exploration Geophysicists (SEG) and the European Association of Exploration Geophysicists (EAEG). The goal is to enhance the value to the oil industry of the SEG/EAEG modeling project, carried out with US Department of Energy (DOE) funding in FY` 93-95. The primary objective of the ORNL Center for Engineering Systems Advanced Research (CESAR) is to spearhead the computational innovations techniques that would enable a revolutionary advancemore » in 3-D seismic analysis. The CESAR effort is carried out in collaboration with world-class domain experts from leading universities, and in close coordination with other national laboratories and oil industry partners.« less

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Energy distribution analysis in boosted HCCI-like / LTGC engines – Understanding the trade-offs to maximize the thermal efficiency

DOE PAGES

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

2015-04-14

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less

Opportunities for Computational Discovery in Basic Energy Sciences

NASA Astrophysics Data System (ADS)

Pederson, Mark

2011-03-01

An overview of the broad-ranging support of computational physics and computational science within the Department of Energy Office of Science will be provided. Computation as the third branch of physics is supported by all six offices (Advanced Scientific Computing, Basic Energy, Biological and Environmental, Fusion Energy, High-Energy Physics, and Nuclear Physics). Support focuses on hardware, software and applications. Most opportunities within the fields of~condensed-matter physics, chemical-physics and materials sciences are supported by the Officeof Basic Energy Science (BES) or through partnerships between BES and the Office for Advanced Scientific Computing. Activities include radiation sciences, catalysis, combustion, materials in extreme environments, energy-storage materials, light-harvesting and photovoltaics, solid-state lighting and superconductivity.~ A summary of two recent reports by the computational materials and chemical communities on the role of computation during the next decade will be provided. ~In addition to materials and chemistry challenges specific to energy sciences, issues identified~include a focus on the role of the domain scientist in integrating, expanding and sustaining applications-oriented capabilities on evolving high-performance computing platforms and on the role of computation in accelerating the development of innovative technologies. ~~

Physics of solar activity

NASA Technical Reports Server (NTRS)

Sturrock, Peter A.

1993-01-01

The aim of the research activity was to increase our understanding of solar activity through data analysis, theoretical analysis, and computer modeling. Because the research subjects were diverse and many researchers were supported by this grant, a select few key areas of research are described in detail. Areas of research include: (1) energy storage and force-free magnetic field; (2) energy release and particle acceleration; (3) radiation by nonthermal electrons; (4) coronal loops; (5) flare classification; (6) longitude distributions of flares; (7) periodicities detected in the solar activity; (8) coronal heating and related problems; and (9) plasma processes.

Indoor Multi-Sensor Acquisition System for Projects on Energy Renovation of Buildings.

PubMed

Armesto, Julia; Sánchez-Villanueva, Claudio; Patiño-Cambeiro, Faustino; Patiño-Barbeito, Faustino

2016-05-28

Energy rehabilitation actions in buildings have become a great economic opportunity for the construction sector. They also constitute a strategic goal in the European Union (EU), given the energy dependence and the compromises with climate change of its member states. About 75% of existing buildings in the EU were built when energy efficiency codes had not been developed. Approximately 75% to 90% of those standing buildings are expected to remain in use in 2050. Significant advances have been achieved in energy analysis, simulation tools, and computer fluid dynamics for building energy evaluation. However, the gap between predictions and real savings might still be improved. Geomatics and computer science disciplines can really help in modelling, inspection, and diagnosis procedures. This paper presents a multi-sensor acquisition system capable of automatically and simultaneously capturing the three-dimensional geometric information, thermographic, optical, and panoramic images, ambient temperature map, relative humidity map, and light level map. The system integrates a navigation system based on a Simultaneous Localization and Mapping (SLAM) approach that allows georeferencing every data to its position in the building. The described equipment optimizes the energy inspection and diagnosis steps and facilitates the energy modelling of the building.

Indoor Multi-Sensor Acquisition System for Projects on Energy Renovation of Buildings

PubMed Central

Armesto, Julia; Sánchez-Villanueva, Claudio; Patiño-Cambeiro, Faustino; Patiño-Barbeito, Faustino

2016-01-01

Energy rehabilitation actions in buildings have become a great economic opportunity for the construction sector. They also constitute a strategic goal in the European Union (EU), given the energy dependence and the compromises with climate change of its member states. About 75% of existing buildings in the EU were built when energy efficiency codes had not been developed. Approximately 75% to 90% of those standing buildings are expected to remain in use in 2050. Significant advances have been achieved in energy analysis, simulation tools, and computer fluid dynamics for building energy evaluation. However, the gap between predictions and real savings might still be improved. Geomatics and computer science disciplines can really help in modelling, inspection, and diagnosis procedures. This paper presents a multi-sensor acquisition system capable of automatically and simultaneously capturing the three-dimensional geometric information, thermographic, optical, and panoramic images, ambient temperature map, relative humidity map, and light level map. The system integrates a navigation system based on a Simultaneous Localization and Mapping (SLAM) approach that allows georeferencing every data to its position in the building. The described equipment optimizes the energy inspection and diagnosis steps and facilitates the energy modelling of the building. PMID:27240379

Approximate Analysis for Interlaminar Stresses in Composite Structures with Thickness Discontinuities

NASA Technical Reports Server (NTRS)

Rose, Cheryl A.; Starnes, James H., Jr.

1996-01-01

An efficient, approximate analysis for calculating complete three-dimensional stress fields near regions of geometric discontinuities in laminated composite structures is presented. An approximate three-dimensional local analysis is used to determine the detailed local response due to far-field stresses obtained from a global two-dimensional analysis. The stress results from the global analysis are used as traction boundary conditions for the local analysis. A generalized plane deformation assumption is made in the local analysis to reduce the solution domain to two dimensions. This assumption allows out-of-plane deformation to occur. The local analysis is based on the principle of minimum complementary energy and uses statically admissible stress functions that have an assumed through-the-thickness distribution. Examples are presented to illustrate the accuracy and computational efficiency of the local analysis. Comparisons of the results of the present local analysis with the corresponding results obtained from a finite element analysis and from an elasticity solution are presented. These results indicate that the present local analysis predicts the stress field accurately. Computer execution-times are also presented. The demonstrated accuracy and computational efficiency of the analysis make it well suited for parametric and design studies.

Computer codes for thermal analysis of a solid rocket motor nozzle

NASA Technical Reports Server (NTRS)

Chauhan, Rajinder Singh

1988-01-01

A number of computer codes are available for performing thermal analysis of solid rocket motor nozzles. Aerotherm Chemical Equilibrium (ACE) computer program can be used to perform one-dimensional gas expansion to determine the state of the gas at each location of a nozzle. The ACE outputs can be used as input to a computer program called Momentum/Energy Integral Technique (MEIT) for predicting boundary layer development development, shear, and heating on the surface of the nozzle. The output from MEIT can be used as input to another computer program called Aerotherm Charring Material Thermal Response and Ablation Program (CMA). This program is used to calculate oblation or decomposition response of the nozzle material. A code called Failure Analysis Nonlinear Thermal and Structural Integrated Code (FANTASTIC) is also likely to be used for performing thermal analysis of solid rocket motor nozzles after the program is duly verified. A part of the verification work on FANTASTIC was done by using one and two dimension heat transfer examples with known answers. An attempt was made to prepare input for performing thermal analysis of the CCT nozzle using the FANTASTIC computer code. The CCT nozzle problem will first be solved by using ACE, MEIT, and CMA. The same problem will then be solved using FANTASTIC. These results will then be compared for verification of FANTASTIC.

Ames S-32 O-16 O-18 Line List for High-Resolution Experimental IR Analysis

NASA Technical Reports Server (NTRS)

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

2016-01-01

By comparing to the most recent experimental data and spectra of the SO2 628 ?1/?3 bands (see Ulenikov et al., JQSRT 168 (2016) 29-39), this study illustrates the reliability and accuracy of the Ames-296K SO2 line list, which is accurate enough to facilitate such high-resolution spectroscopic analysis. The SO2 628 IR line list is computed on a recently improved potential energy surface (PES) refinement, denoted Ames-Pre2, and the published purely ab initio CCSD(T)/aug-cc-pVQZ dipole moment surface. Progress has been made in both energy level convergence and rovibrational quantum number assignments agreeing with laboratory analysis models. The accuracy of the computed 628 energy levels and line list is similar to what has been achieved and reported for SO2 626 and 646, i.e. 0.01-0.03 cm(exp -1) for bands up to 5500 cm(exp -1). During the comparison, we found some discrepancies in addition to overall good agreements. The three-IR-list based feature-by-feature analysis in a 0.25 cm(exp -1) spectral window clearly demonstrates the power of the current Ames line lists with new assignments, correction of some errors, and intensity contributions from varied sources including other isotopologues. We are inclined to attribute part of detected discrepancies to an incomplete experimental analysis and missing intensity in the model. With complete line position, intensity, and rovibrational quantum numbers determined at 296 K, spectroscopic analysis is significantly facilitated especially for a spectral range exhibiting such an unusually high density of lines. The computed 628 rovibrational levels and line list are accurate enough to provide alternatives for the missing bands or suspicious assignments, as well as helpful to identify these isotopologues in various celestial environments. The next step will be to revisit the SO2 828 and 646 spectral analyses.

ETA-MACRO: A user's guide

NASA Astrophysics Data System (ADS)

Manne, A. S.

1981-02-01

The ETA-MACRO model is designed to estimate the extent of two way linkage between the energy sector and the balance of the economy. It represents a merger between ETA (a process analysis for energy technology assessment) together with a macroeconomic growth model providing for substitution between capital, labor, and energy inputs. The ETA-MACRO allows explicitly for: (1) energy economy interactions; (2) cost effective conservation; (3) interfuel substitution, and (4) new supply technologies, each with its own difficulties and uncertainties on dates and rates of introduction. This user's guide includes an overview of the model, an illustrative application to long term US energy projections, and technical descriptions of the macro and ETA submodels. It also includes an analysis of how market penetration rates may be related to the profitability of new technologies. Finally, the appendices provide a detailed guide to the computer implementation.

Airside HVAC BESTEST: HVAC Air-Distribution System Model Test Cases for ASHRAE Standard 140

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

Judkoff, Ronald; Neymark, Joel; Kennedy, Mike D.

This paper summarizes recent work to develop new airside HVAC equipment model analytical verification test cases for ANSI/ASHRAE Standard 140, Standard Method of Test for the Evaluation of Building Energy Analysis Computer Programs. The analytical verification test method allows comparison of simulation results from a wide variety of building energy simulation programs with quasi-analytical solutions, further described below. Standard 140 is widely cited for evaluating software for use with performance-path energy efficiency analysis, in conjunction with well-known energy-efficiency standards including ASHRAE Standard 90.1, the International Energy Conservation Code, and other international standards. Airside HVAC Equipment is a common area ofmore » modelling not previously explicitly tested by Standard 140. Integration of the completed test suite into Standard 140 is in progress.« less

Metabolic balance analysis program

NASA Technical Reports Server (NTRS)

Rombach, J.

1971-01-01

Computer program calculates 28 day diet for life support consumables requirements and waste removal. Equations representing food breakdown into carbohydrates, fats, and proteins, modified to account for digestive materials and indigestible crude fibers, formulate total energy consumption. Program applications are listed.

Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

PubMed Central

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-01-01

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

Grain boundary plane orientation fundamental zones and structure-property relationships

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

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-10-26

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

Navier-Stokes Entropy Controlled Combustion Instability Analysis for Liquid Propellants

NASA Technical Reports Server (NTRS)

Chung, T. J.; Yoon, W. S.

1990-01-01

Navier-Stokes solutions are used to calculate oscillatory components of pressure, velocity, and density, which in turn provide necessary data to compute energy growth factors to determine combustion instability. It is shown that wave instabilities are associated with changes in entropy and the space and time averages of oscillatory components of pressure, velocity and density, together with the mean flow field in the energy equation. Compressible laminar and turbulent flows and reacting flows with hydrogen/oxygen combustion are considered. The SSME combustion/thrust chamber is used for illustration of the theory. The analysis shows that the increase of mean pressure and disturbances consistently results in the increase of instability. It is shown that adequate combustion instability analysis requires at least third order nonlinearity in energy growth or decay.

Statistical evaluation of the metallurgical test data in the ORR-PSF-PVS irradiation experiment. [PWR; BWR

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

Stallmann, F.W.

1984-08-01

A statistical analysis of Charpy test results of the two-year Pressure Vessel Simulation metallurgical irradiation experiment was performed. Determination of transition temperature and upper shelf energy derived from computer fits compare well with eyeball fits. Uncertainties for all results can be obtained with computer fits. The results were compared with predictions in Regulatory Guide 1.99 and other irradiation damage models.

Wind Energy Modeling and Simulation | Wind | NREL

Science.gov Websites

Wind Energy Modeling and Simulation Wind Turbine Modeling and Simulation Wind turbines are unique wind turbines. It enables the analysis of a range of wind turbine configurations, including: Two- or (SOWFA) employs computational fluid dynamics to allow users to investigate wind turbine and wind power

What Happens When You Push the Button? Analyzing the Functional Dynamics of Concept Development in Computer Supported Science Inquiry

ERIC Educational Resources Information Center

Arnseth, Hans Christian; Krange, Ingeborg

2016-01-01

In this article we analyze how the joint cognitive system of teacher and student actions mediated by cultural tools develops sense making of science concepts, and the use of concepts as tools for explaining phenomena and processes related to energy and energy transformation. We take a sociocultural approach to the analysis of how material and…

Unstructured Finite Volume Computational Thermo-Fluid Dynamic Method for Multi-Disciplinary Analysis and Design Optimization

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Schallhorn, Paul

1998-01-01

This paper describes a finite volume computational thermo-fluid dynamics method to solve for Navier-Stokes equations in conjunction with energy equation and thermodynamic equation of state in an unstructured coordinate system. The system of equations have been solved by a simultaneous Newton-Raphson method and compared with several benchmark solutions. Excellent agreements have been obtained in each case and the method has been found to be significantly faster than conventional Computational Fluid Dynamic(CFD) methods and therefore has the potential for implementation in Multi-Disciplinary analysis and design optimization in fluid and thermal systems. The paper also describes an algorithm of design optimization based on Newton-Raphson method which has been recently tested in a turbomachinery application.

OGO-6 gas-surface energy transfer experiment

NASA Technical Reports Server (NTRS)

Mckeown, D.; Dummer, R. S.; Bowyer, J. M., Jr.; Corbin, W. E., Jr.

1973-01-01

The kinetic energy flux of the upper atmosphere was analyzed using OGO-6 data. Energy transfer between 10 microwatts/sq cm and 0.1 W/sq cm was measured by short-term frequency changes of temperature-sensitive quartz crystals used in the energy transfer probe. The condition of the surfaces was continuously monitored by a quartz crystal microbalance to determine the effect surface contamination had on energy accommodation. Results are given on the computer analysis and laboratory tests performed to optimize the operation of the energy transfer probe. Data are also given on the bombardment of OGO-6 surfaces by high energy particles. The thermoelectrically-cooled quartz crystal microbalance is described in terms of its development and applications.

Development of non-linear finite element computer code

NASA Technical Reports Server (NTRS)

Becker, E. B.; Miller, T.

1985-01-01

Recent work has shown that the use of separable symmetric functions of the principal stretches can adequately describe the response of certain propellant materials and, further, that a data reduction scheme gives a convenient way of obtaining the values of the functions from experimental data. Based on representation of the energy, a computational scheme was developed that allows finite element analysis of boundary value problems of arbitrary shape and loading. The computational procedure was implemental in a three-dimensional finite element code, TEXLESP-S, which is documented herein.

Investigation of flow-induced numerical instability in a mixed semi-implicit, implicit leapfrog time discretization

NASA Astrophysics Data System (ADS)

King, Jacob; Kruger, Scott

2017-10-01

Flow can impact the stability and nonlinear evolution of range of instabilities (e.g. RWMs, NTMs, sawteeth, locked modes, PBMs, and high-k turbulence) and thus robust numerical algorithms for simulations with flow are essential. Recent simulations of DIII-D QH-mode [King et al., Phys. Plasmas and Nucl. Fus. 2017] with flow have been restricted to smaller time-step sizes than corresponding computations without flow. These computations use a mixed semi-implicit, implicit leapfrog time discretization as implemented in the NIMROD code [Sovinec et al., JCP 2004]. While prior analysis has shown that this algorithm is unconditionally stable with respect to the effect of large flows on the MHD waves in slab geometry [Sovinec et al., JCP 2010], our present Von Neumann stability analysis shows that a flow-induced numerical instability may arise when ad-hoc cylindrical curvature is included. Computations with the NIMROD code in cylindrical geometry with rigid rotation and without free-energy drive from current or pressure gradients qualitatively confirm this analysis. We explore potential methods to circumvent this flow-induced numerical instability such as using a semi-Lagrangian formulation instead of time-centered implicit advection and/or modification to the semi-implicit operator. This work is supported by the DOE Office of Science (Office of Fusion Energy Sciences).

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 1 quarter 3 progress report.

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

Lottes, S.A.; Kulak, R.F.; Bojanowski, C.

2011-08-26

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water loads on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to assess them for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, vehicle stability under high wind loading, and the use of electromagnetic shock absorbers to improve vehicle stability under high wind conditions. This quarterly report documents technical progress on the project tasks for the period of April through June 2011.« less

A new graphical user interface for fast construction of computation phantoms and MCNP calculations: application to calibration of in vivo measurement systems.

PubMed

Borisov, N; Franck, D; de Carlan, L; Laval, L

2002-08-01

The paper reports on a new utility for development of computational phantoms for Monte Carlo calculations and data analysis for in vivo measurements of radionuclides deposited in tissues. The individual properties of each worker can be acquired for a rather precise geometric representation of his (her) anatomy, which is particularly important for low energy gamma ray emitting sources such as thorium, uranium, plutonium and other actinides. The software discussed here enables automatic creation of an MCNP input data file based on scanning data. The utility includes segmentation of images obtained with either computed tomography or magnetic resonance imaging by distinguishing tissues according to their signal (brightness) and specification of the source and detector. In addition, a coupling of individual voxels within the tissue is used to reduce the memory demand and to increase the calculational speed. The utility was tested for low energy emitters in plastic and biological tissues as well as for computed tomography and magnetic resonance imaging scanning information.

Mixed strategies for energy conservation and alternative energy utilization (solar) in buildings. Final report. Volume II. Detailed results. [New York, Atlanta, Omaha, and Albuquerque

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

None

1977-06-01

The mixed-strategy analysis was a tradeoff analysis between energy-conservation methods and an alternative energy source (solar) considering technical and economic benefits. The objective of the analysis was to develop guidelines for: reducing energy requirements; reducing conventional fuel use; and identifying economic alternatives for building owners. The analysis was done with a solar system in place. This makes the study unique in that it is determining the interaction of energy conservation with a solar system. The study, therefore, established guidelines as to how to minimize capital investment while reducing the conventional fuel consumption through either a larger solar system or anmore » energy-conserving technique. To focus the scope of energy-conservation techniques and alternative energy sources considered, five building types (house, apartment buildings, commercial buildings, schools, and office buildings) were selected. Finally, the lists of energy-conservation techniques and alternative energy sources were reduced to lists of manageable size by using technical attributes to select the best candidates for further study. The resultant energy-conservation techniques were described in detail and installed costs determined. The alternative energy source reduced to solar. Building construction characteristics were defined for each building for each of four geographic regions of the country. A mixed strategy consisting of an energy-conservation technique and solar heating/hot water/cooling system was analyzed, using computer simulation to determine the interaction between energy conservation and the solar system. Finally, using FEA fuel-price scenarios and installed costs for the solar system and energy conservation techniques, an economic analysis was performed to determine the cost effectiveness of the combination. (MCW)« less

Thermal-stress analysis for a wood composite blade

NASA Technical Reports Server (NTRS)

Fu, K. C.; Harb, A.

1984-01-01

A thermal-stress analysis of a wind turbine blade made of wood composite material is reported. First, the governing partial differential equation on heat conduction is derived, then, a finite element procedure using variational approach is developed for the solution of the governing equation. Thus, the temperature distribution throughout the blade is determined. Next, based on the temperature distribution, a finite element procedure using potential energy approach is applied to determine the thermal-stress distribution. A set of results is obtained through the use of a computer, which is considered to be satisfactory. All computer programs are contained in the report.

Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Manimekalai, A.; Vijayalakshmi, N.

2015-02-01

6-Phenylazo-3-(p-tolyl)-2H-chromen-2-one 4 was prepared and characterized by IR, 1H, and 13C NMR spectral studies. The optimized structure of the chromen-2-one 4 was investigated by the Gaussian 03 B3LYP density functional method calculations at 6-31G(d,p) basis set. The gauge-independent atomic orbital (GIAO) 13C and 1H chemical shift calculations for the synthesized chromen-2-one in CDCl3 were also made by the same method. The computed IR frequencies of the chromen-2-one and the corresponding vibrational assignments were analyzed by means of potential energy distribution (PED%) calculation using vibrational energy distribution analysis (VEDA) program. The first order hyperpolarizability (βtot), polarizability (α) and dipole moment (μ) were calculated using 6-311G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically. Stability of the chromen-2-one 4 molecule has been analyzed by calculating the intramolecular charge transfer using natural bond order (NBO) analysis. The molecular electrostatic potentials, HOMO-LUMO energy gap and geometrical parameters were also computed. Topological properties of the electronic charge density in chromen-2-one 4 were analyzed employing the Bader's Atoms in Molecule (AIM) theory which indicated the presence of intramolecular hydrogen bond in the molecule.

Computational and spectral studies of 6-phenylazo-3-(p-tolyl)-2H-chromen-2-one.

PubMed

Manimekalai, A; Vijayalakshmi, N

2015-02-05

6-Phenylazo-3-(p-tolyl)-2H-chromen-2-one 4 was prepared and characterized by IR, (1)H, and (13)C NMR spectral studies. The optimized structure of the chromen-2-one 4 was investigated by the Gaussian 03 B3LYP density functional method calculations at 6-31G(d,p) basis set. The gauge-independent atomic orbital (GIAO) (13)C and (1)H chemical shift calculations for the synthesized chromen-2-one in CDCl3 were also made by the same method. The computed IR frequencies of the chromen-2-one and the corresponding vibrational assignments were analyzed by means of potential energy distribution (PED%) calculation using vibrational energy distribution analysis (VEDA) program. The first order hyperpolarizability (βtot), polarizability (α) and dipole moment (μ) were calculated using 6-311G(d,p) basis set and the nonlinear optical (NLO) properties are also addressed theoretically. Stability of the chromen-2-one 4 molecule has been analyzed by calculating the intramolecular charge transfer using natural bond order (NBO) analysis. The molecular electrostatic potentials, HOMO-LUMO energy gap and geometrical parameters were also computed. Topological properties of the electronic charge density in chromen-2-one 4 were analyzed employing the Bader's Atoms in Molecule (AIM) theory which indicated the presence of intramolecular hydrogen bond in the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Rapid Computation of Thermodynamic Properties over Multidimensional Nonbonded Parameter Spaces Using Adaptive Multistate Reweighting.

PubMed

Naden, Levi N; Shirts, Michael R

2016-04-12

We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the computational cost to estimate thermodynamic properties from molecular simulations for over 130,000 tested parameter combinations from over 1000 CPU years to tens of CPU days. This speed increase is achieved primarily by computing the potential energy as a linear combination of basis functions, computed from either modified simulation code or as the difference of energy between two reference states, which can be done without any simulation code modification. The thermodynamic properties are then estimated with the Multistate Bennett Acceptance Ratio (MBAR) as a function of multiple model parameters without the need to define a priori how the states are connected by a pathway. Instead, we adaptively sample a set of points in parameter space to create mutual configuration space overlap. The existence of regions of poor configuration space overlap are detected by analyzing the eigenvalues of the sampled states' overlap matrix. The configuration space overlap to sampled states is monitored alongside the mean and maximum uncertainty to determine convergence, as neither the uncertainty or the configuration space overlap alone is a sufficient metric of convergence. This adaptive sampling scheme is demonstrated by estimating with high precision the solvation free energies of charged particles of Lennard-Jones plus Coulomb functional form with charges between -2 and +2 and generally physical values of σij and ϵij in TIP3P water. We also compute entropy, enthalpy, and radial distribution functions of arbitrary unsampled parameter combinations using only the data from these sampled states and use the estimates of free energies over the entire space to examine the deviation of atomistic simulations from the Born approximation to the solvation free energy.

High Performance Computing Meets Energy Efficiency - Continuum Magazine |

Science.gov Websites

NREL High Performance Computing Meets Energy Efficiency High Performance Computing Meets Energy turbines. Simulation by Patrick J. Moriarty and Matthew J. Churchfield, NREL The new High Performance Computing Data Center at the National Renewable Energy Laboratory (NREL) hosts high-speed, high-volume data

Energy Consumption Management of Virtual Cloud Computing Platform

NASA Astrophysics Data System (ADS)

Li, Lin

2017-11-01

For energy consumption management research on virtual cloud computing platforms, energy consumption management of virtual computers and cloud computing platform should be understood deeper. Only in this way can problems faced by energy consumption management be solved. In solving problems, the key to solutions points to data centers with high energy consumption, so people are in great need to use a new scientific technique. Virtualization technology and cloud computing have become powerful tools in people’s real life, work and production because they have strong strength and many advantages. Virtualization technology and cloud computing now is in a rapid developing trend. It has very high resource utilization rate. In this way, the presence of virtualization and cloud computing technologies is very necessary in the constantly developing information age. This paper has summarized, explained and further analyzed energy consumption management questions of the virtual cloud computing platform. It eventually gives people a clearer understanding of energy consumption management of virtual cloud computing platform and brings more help to various aspects of people’s live, work and son on.

Multi-attribute criteria applied to electric generation energy system analysis LDRD.

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

Kuswa, Glenn W.; Tsao, Jeffrey Yeenien; Drennen, Thomas E.

2005-10-01

This report began with a Laboratory-Directed Research and Development (LDRD) project to improve Sandia National Laboratories multidisciplinary capabilities in energy systems analysis. The aim is to understand how various electricity generating options can best serve needs in the United States. The initial product is documented in a series of white papers that span a broad range of topics, including the successes and failures of past modeling studies, sustainability, oil dependence, energy security, and nuclear power. Summaries of these projects are included here. These projects have provided a background and discussion framework for the Energy Systems Analysis LDRD team to carrymore » out an inter-comparison of many of the commonly available electric power sources in present use, comparisons of those options, and efforts needed to realize progress towards those options. A computer aid has been developed to compare various options based on cost and other attributes such as technological, social, and policy constraints. The Energy Systems Analysis team has developed a multi-criteria framework that will allow comparison of energy options with a set of metrics that can be used across all technologies. This report discusses several evaluation techniques and introduces the set of criteria developed for this LDRD.« less

Image analysis and modeling in medical image computing. Recent developments and advances.

PubMed

Handels, H; Deserno, T M; Meinzer, H-P; Tolxdorff, T

2012-01-01

Medical image computing is of growing importance in medical diagnostics and image-guided therapy. Nowadays, image analysis systems integrating advanced image computing methods are used in practice e.g. to extract quantitative image parameters or to support the surgeon during a navigated intervention. However, the grade of automation, accuracy, reproducibility and robustness of medical image computing methods has to be increased to meet the requirements in clinical routine. In the focus theme, recent developments and advances in the field of modeling and model-based image analysis are described. The introduction of models in the image analysis process enables improvements of image analysis algorithms in terms of automation, accuracy, reproducibility and robustness. Furthermore, model-based image computing techniques open up new perspectives for prediction of organ changes and risk analysis of patients. Selected contributions are assembled to present latest advances in the field. The authors were invited to present their recent work and results based on their outstanding contributions to the Conference on Medical Image Computing BVM 2011 held at the University of Lübeck, Germany. All manuscripts had to pass a comprehensive peer review. Modeling approaches and model-based image analysis methods showing new trends and perspectives in model-based medical image computing are described. Complex models are used in different medical applications and medical images like radiographic images, dual-energy CT images, MR images, diffusion tensor images as well as microscopic images are analyzed. The applications emphasize the high potential and the wide application range of these methods. The use of model-based image analysis methods can improve segmentation quality as well as the accuracy and reproducibility of quantitative image analysis. Furthermore, image-based models enable new insights and can lead to a deeper understanding of complex dynamic mechanisms in the human body. Hence, model-based image computing methods are important tools to improve medical diagnostics and patient treatment in future.

Tokamak experimental power reactor conceptual design. Volume II

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

Not Available

1976-08-01

Volume II contains the following appendices: (1) summary of EPR design parameters, (2) impurity control, (3) plasma computational models, (4) structural support system, (5) materials considerations for the primary energy conversion system, (6) magnetics, (7) neutronics penetration analysis, (8) first wall stress analysis, (9) enrichment of isotopes of hydrogen by cryogenic distillation, and (10) noncircular plasma considerations. (MOW)

Conjugate Analysis of Two-Dimensional Ablation and Pyrolysis in Rocket Nozzles

NASA Astrophysics Data System (ADS)

Cross, Peter G.

The development of a methodology and computational framework for performing conjugate analyses of transient, two-dimensional ablation of pyrolyzing materials in rocket nozzle applications is presented. This new engineering methodology comprehensively incorporates fluid-thermal-chemical processes relevant to nozzles and other high temperature components, making it possible, for the first time, to rigorously capture the strong interactions and interdependencies that exist between the reacting flowfield and the ablating material. By basing thermal protection system engineering more firmly on first principles, improved analysis accuracy can be achieved. The computational framework developed in this work couples a multi-species, reacting flow solver to a two-dimensional material response solver. New capabilities are added to the flow solver in order to be able to model unique aspects of the flow through solid rocket nozzles. The material response solver is also enhanced with new features that enable full modeling of pyrolyzing, anisotropic materials with a true two-dimensional treatment of the porous flow of the pyrolysis gases. Verification and validation studies demonstrating correct implementation of these new models in the flow and material response solvers are also presented. Five different treatments of the surface energy balance at the ablating wall, with increasing levels of fidelity, are investigated. The Integrated Equilibrium Surface Chemistry (IESC) treatment computes the surface energy balance and recession rate directly from the diffusive fluxes at the ablating wall, without making transport coefficient or unity Lewis number assumptions, or requiring pre-computed surface thermochemistry tables. This method provides the highest level of fidelity, and can inherently account for the effects that recession, wall temperature, blowing, and the presence of ablation product species in the boundary layer have on the flowfield and ablation response. Multiple decoupled and conjugate ablation analysis studies for the HIPPO nozzle test case are presented. Results from decoupled simulations show sensitivity to the wall temperature profile used within the flow solver, indicating the need for conjugate analyses. Conjugate simulations show that the thermal response of the nozzle is relatively insensitive to the choice of the surface energy balance treatment. However, the surface energy balance treatment is found to strongly affect the surface recession predictions. Out of all the methods considered, the IESC treatment produces surface recession predictions with the best agreement to experimental data. These results show that the increased fidelity provided by the proposed conjugate ablation modeling methodology produces improved analysis accuracy, as desired.

Breast composition measurement with a cadmium-zinc-telluride based spectral computed tomography system

PubMed Central

Ding, Huanjun; Ducote, Justin L.; Molloi, Sabee

2012-01-01

Purpose: To investigate the feasibility of breast tissue composition in terms of water, lipid, and protein with a cadmium-zinc-telluride (CZT) based computed tomography (CT) system to help better characterize suspicious lesions. Methods: Simulations and experimental studies were performed using a spectral CT system equipped with a CZT-based photon-counting detector with energy resolution. Simulations of the figure-of-merit (FOM), the signal-to-noise ratio (SNR) of the dual energy image with respect to the square root of mean glandular dose (MGD), were performed to find the optimal configuration of the experimental acquisition parameters. A calibration phantom 3.175 cm in diameter was constructed from polyoxymethylene plastic with cylindrical holes that were filled with water and oil. Similarly, sized samples of pure adipose and pure lean bovine tissues were used for the three-material decomposition. Tissue composition results computed from the images were compared to the chemical analysis data of the tissue samples. Results: The beam energy was selected to be 100 kVp with a splitting energy of 40 keV. The tissue samples were successfully decomposed into water, lipid, and protein contents. The RMS error of the volumetric percentage for the three-material decomposition, as compared to data from the chemical analysis, was estimated to be approximately 5.7%. Conclusions: The results of this study suggest that the CZT-based photon-counting detector may be employed in the CT system to quantify the water, lipid, and protein mass densities in tissue with a relatively good agreement. PMID:22380361

Computational study of effects of tension imbalance on phonation in a three-dimensional tubular larynx model.

PubMed

Xue, Qian; Zheng, Xudong; Mittal, Rajat; Bielamowicz, Steven

2014-07-01

The present study explores the use of a continuum-based computational model to investigate the effect of left-right tension imbalance on vocal fold (VF) vibrations and glottal aerodynamics, as well as its implication on phonation. The study allows us to gain new insights into the underlying physical mechanism of irregularities induced by VF tension imbalance associated with unilateral cricothyroid muscle paralysis. A three-dimensional simulation of glottal flow and VF dynamics in a tubular laryngeal model with tension imbalance was conducted by using a coupled flow-structure interaction computational model. Tension imbalance was modeled by reducing by 20% the Young's modulus of one of the VFs, while holding VF length constant. Effects of tension imbalance on vibratory characteristic of the VFs and on the time-varying properties of glottal airflow as well as the aerodynamic energy transfer are comprehensively analyzed. The analysis demonstrates that the continuum-based biomechanical model can provide a good description of phonatory dynamics in tension imbalance conditions. It is found that although 20% tension imbalance does not have noticeable effects on the fundamental frequency, it does lead to a larger glottal flow leakage and asymmetric vibrations of the two VFs. A detailed analysis of the energy transfer suggests that the majority of the energy is consumed by the lateral motion of the VFs and the net energy transferred to the softer fold is less than the one transferred to the normal fold. Copyright © 2014 The Voice Foundation. Published by Mosby, Inc. All rights reserved.

Analysis of energy conservation alternatives for standard Army building. Final report

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

Hittle, D.C.; O'Brien, R.E.; Percivall, G.S.

1983-03-01

This report describes energy conservation alternatives for five standard Army building designs. By surveying maps of major Army installations and using the Integrated Facilities System, the most popular designs were determined to be a two-company, rolling-pin-shaped barracks for enlisted personnel; a Type 64 barracks; a motor repair shop; a battalion headquarters and classroom building; and an enlisted personnel mess hall. The Building Loads Analysis and System Thermodynamics (BLAST) energy-analysis computer program was used to develop baseline energy consumption for each design based on the building descriptions and calibrated by comparison with the measured energy usage of similar buildings. Once themore » baseline was established, the BLAST program was used to study energy conservation alternatives (ECAs) which could be retrofit to the existing buildings. The ECAs included closing off air-handling units, adding storm windows, adding 2 in. (0.051 m) of exterior insulation to the walls, partially blocking the windows, adding roof insulation, putting up south overhangs, installing programmable thermostats, recovering heat from exhaust fans, installing temperature economizers, replacing lights, and installing partitions between areas of differing temperature.« less

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

PubMed

Uma Maheswari, J; Muthu, S; Sundius, Tom

2014-04-05

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

PubMed

O'Brien, Kieran T P; Kaltsoyannis, Nikolas

2017-01-17

A systematic computational study of organoactinide complexes of the form [LAnX] n+ has been carried out using density functional theory, the quantum theory of atoms in molecules (QTAIM) and Ziegler-Rauk energy decomposition analysis (EDA) methods. The systems studied feature L = trans-calix[2]benzene[2]pyrrolide, An = Th(iv), Th(iii), U(iii) and X = BH 4 , BO 2 C 2 H 4 , Me, N(SiH 3 ) 2 , OPh, CH 3 , NH 2 , OH, F, SiH 3 , PH 2 , SH, Cl, CH 2 Ph, NHPh, OPh, SiH 2 Ph, PHPh 2 , SPh, CPh 3 , NPh 2 , OPh, SiPh 3 PPh 2 , SPh. The PBE0 hybrid functional proved most suitable for geometry optimisations based on comparisons with available experimental data. An-X bond critical point electron densities, energy densities and An-X delocalisation indices, calculated with the PBE functional at the PBE0 geometries, are correlated with An-X bond energies, enthalpies and with the terms in the EDA. Good correlations are found between energies and QTAIM metrics, particularly for the orbital interaction term, provided the X ligand is part of an isoelectronic series and the number of open shell electrons is low (i.e. for the present Th(iv) and Th(iii) systems).

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

PubMed

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

HOMER Economic Models - US Navy

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

Bush, Jason William; Myers, Kurt Steven

This LETTER REPORT has been prepared by Idaho National Laboratory for US Navy NAVFAC EXWC to support in testing pre-commercial SIREN (Simulated Integration of Renewable Energy Networks) computer software models. In the logistics mode SIREN software simulates the combination of renewable power sources (solar arrays, wind turbines, and energy storage systems) in supplying an electrical demand. NAVFAC EXWC will create SIREN software logistics models of existing or planned renewable energy projects at five Navy locations (San Nicolas Island, AUTEC, New London, & China Lake), and INL will deliver additional HOMER computer models for comparative analysis. In the transient mode SIRENmore » simulates the short time-scale variation of electrical parameters when a power outage or other destabilizing event occurs. In the HOMER model, a variety of inputs are entered such as location coordinates, Generators, PV arrays, Wind Turbines, Batteries, Converters, Grid costs/usage, Solar resources, Wind resources, Temperatures, Fuels, and Electric Loads. HOMER's optimization and sensitivity analysis algorithms then evaluate the economic and technical feasibility of these technology options and account for variations in technology costs, electric load, and energy resource availability. The Navy can then use HOMER’s optimization and sensitivity results to compare to those of the SIREN model. The U.S. Department of Energy (DOE) Idaho National Laboratory (INL) possesses unique expertise and experience in the software, hardware, and systems design for the integration of renewable energy into the electrical grid. NAVFAC EXWC will draw upon this expertise to complete mission requirements.« less

Computational conformational antimicrobial analysis developing mechanomolecular theory for polymer biomaterials in materials science and engineering

NASA Astrophysics Data System (ADS)

Petersen, Richard C.

2014-03-01

Single-bond rotations or pyramidal inversions tend to either hide or expose relative energies that exist for atoms with nonbonding lone-pair electrons. Availability of lone-pair electrons depends on overall molecular electron distributions and differences in the immediate polarity of the surrounding pico/nanoenvironment. Stereochemistry three-dimensional aspects of molecules provide insight into conformations through single-bond rotations with associated lone-pair electrons on oxygen atoms in addition to pyramidal inversions with nitrogen atoms. When electrons are protected, potential energy is sheltered toward an energy minimum value to compatibilize molecularly with nonpolar environments. When electrons are exposed, maximum energy is available toward polar environment interactions. Computational conformational analysis software calculated energy profiles that exist during specific oxygen ether single-bond rotations with easy-to-visualize three-dimensional models for the trichlorinated bisaromatic ether triclosan antimicrobial polymer additive. As shown, fluctuating alternating bond rotations can produce complex interactions between molecules to provide entanglement strength for polymer toughness or alternatively disrupt weak secondary bonds of attraction to lower resin viscosity for new additive properties with nonpolar triclosan as a hydrophobic toughening/wetting agent. Further, bond rotations involving lone-pair electrons by a molecule at a nonpolar-hydrocarbon-membrane/polar-biologic-fluid interface might become sufficiently unstable to provide free mechanomolecular energies to disrupt weaker microbial membranes, for membrane transport of molecules into cells, provide cell signaling/recognition/defense and also generate enzyme mixing to speed reactions.

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

Hules, John

This 1998 annual report from the National Scientific Energy Research Computing Center (NERSC) presents the year in review of the following categories: Computational Science; Computer Science and Applied Mathematics; and Systems and Services. Also presented are science highlights in the following categories: Basic Energy Sciences; Biological and Environmental Research; Fusion Energy Sciences; High Energy and Nuclear Physics; and Advanced Scientific Computing Research and Other Projects.

Probabilistic Structural Analysis Theory Development

NASA Technical Reports Server (NTRS)

Burnside, O. H.

1985-01-01

The objective of the Probabilistic Structural Analysis Methods (PSAM) project is to develop analysis techniques and computer programs for predicting the probabilistic response of critical structural components for current and future space propulsion systems. This technology will play a central role in establishing system performance and durability. The first year's technical activity is concentrating on probabilistic finite element formulation strategy and code development. Work is also in progress to survey critical materials and space shuttle mian engine components. The probabilistic finite element computer program NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) is being developed. The final probabilistic code will have, in the general case, the capability of performing nonlinear dynamic of stochastic structures. It is the goal of the approximate methods effort to increase problem solving efficiency relative to finite element methods by using energy methods to generate trial solutions which satisfy the structural boundary conditions. These approximate methods will be less computer intensive relative to the finite element approach.

On-Site Renewable Energy and Green Buildings: A System-Level Analysis.

PubMed

Al-Ghamdi, Sami G; Bilec, Melissa M

2016-05-03

Adopting a green building rating system (GBRSs) that strongly considers use of renewable energy can have important environmental consequences, particularly in developing countries. In this paper, we studied on-site renewable energy and GBRSs at the system level to explore potential benefits and challenges. While we have focused on GBRSs, the findings can offer additional insight for renewable incentives across sectors. An energy model was built for 25 sites to compute the potential solar and wind power production on-site and available within the building footprint and regional climate. A life-cycle approach and cost analysis were then completed to analyze the environmental and economic impacts. Environmental impacts of renewable energy varied dramatically between sites, in some cases, the environmental benefits were limited despite the significant economic burden of those renewable systems on-site and vice versa. Our recommendation for GBRSs, and broader policies and regulations, is to require buildings with higher environmental impacts to achieve higher levels of energy performance and on-site renewable energy utilization, instead of fixed percentages.

Experiences in autotuning matrix multiplication for energy minimization on GPUs

DOE PAGES

Anzt, Hartwig; Haugen, Blake; Kurzak, Jakub; ...

2015-05-20

In this study, we report extensive results and analysis of autotuning the computationally intensive graphics processing units kernel for dense matrix–matrix multiplication in double precision. In contrast to traditional autotuning and/or optimization for runtime performance only, we also take the energy efficiency into account. For kernels achieving equal performance, we show significant differences in their energy balance. We also identify the memory throughput as the most influential metric that trades off performance and energy efficiency. Finally, as a result, the performance optimal case ends up not being the most efficient kernel in overall resource use.

Plans for a sensitivity analysis of bridge-scour computations

USGS Publications Warehouse

Dunn, David D.; Smith, Peter N.

1993-01-01

Plans for an analysis of the sensitivity of Level 2 bridge-scour computations are described. Cross-section data from 15 bridge sites in Texas are modified to reflect four levels of field effort ranging from no field surveys to complete surveys. Data from United States Geological Survey (USGS) topographic maps will be used to supplement incomplete field surveys. The cross sections are used to compute the water-surface profile through each bridge for several T-year recurrence-interval design discharges. The effect of determining the downstream energy grade-line slope from topographic maps is investigated by systematically varying the starting slope of each profile. The water-surface profile analyses are then used to compute potential scour resulting from each of the design discharges. The planned results will be presented in the form of exceedance-probability versus scour-depth plots with the maximum and minimum scour depths at each T-year discharge presented as error bars.

Left ventricle segmentation via graph cut distribution matching.

PubMed

Ben Ayed, Ismail; Punithakumar, Kumaradevan; Li, Shuo; Islam, Ali; Chong, Jaron

2009-01-01

We present a discrete kernel density matching energy for segmenting the left ventricle cavity in cardiac magnetic resonance sequences. The energy and its graph cut optimization based on an original first-order approximation of the Bhattacharyya measure have not been proposed previously, and yield competitive results in nearly real-time. The algorithm seeks a region within each frame by optimization of two priors, one geometric (distance-based) and the other photometric, each measuring a distribution similarity between the region and a model learned from the first frame. Based on global rather than pixelwise information, the proposed algorithm does not require complex training and optimization with respect to geometric transformations. Unlike related active contour methods, it does not compute iterative updates of computationally expensive kernel densities. Furthermore, the proposed first-order analysis can be used for other intractable energies and, therefore, can lead to segmentation algorithms which share the flexibility of active contours and computational advantages of graph cuts. Quantitative evaluations over 2280 images acquired from 20 subjects demonstrated that the results correlate well with independent manual segmentations by an expert.

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Nakata, Hiroya; Fedorov, Dmitri G.; Zahariev, Federico; Schmidt, Michael W.; Kitaura, Kazuo; Gordon, Mark S.; Nakamura, Shinichiro

2015-03-01

Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

The modeling of attraction characteristics regarding passenger flow in urban rail transit network based on field theory

PubMed Central

Jia, Limin

2017-01-01

Aimed at the complicated problems of attraction characteristics regarding passenger flow in urban rail transit network, the concept of the gravity field of passenger flow is proposed in this paper. We establish the computation methods of field strength and potential energy to reveal the potential attraction relationship among stations from the perspective of the collection and distribution of passenger flow and the topology of network. As for the computation methods of field strength, an optimum path concept is proposed to define betweenness centrality parameter. Regarding the computation of potential energy, Compound Simpson’s Rule Formula is applied to get a solution to the function. Taking No. 10 Beijing Subway as a practical example, an analysis of simulation and verification is conducted, and the results shows in the following ways. Firstly, the bigger field strength value between two stations is, the stronger passenger flow attraction is, and the greater probability of the formation of the largest passenger flow of section is. Secondly, there is the greatest passenger flow volume and circulation capacity between two zones of high potential energy. PMID:28863175

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC year 1 quarter 4 progress report.

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

Lottes, S.A.; Kulak, R.F.; Bojanowski, C.

2011-12-09

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. Themore » analysis methods employ well-benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to assess them for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFCHR wind engineering laboratory, vehicle stability under high wind loading, and the use of electromagnetic shock absorbers to improve vehicle stability under high wind conditions. This quarterly report documents technical progress on the project tasks for the period of July through September 2011.« less

An urban energy performance evaluation system and its computer implementation.

PubMed

Wang, Lei; Yuan, Guan; Long, Ruyin; Chen, Hong

2017-12-15

To improve the urban environment and effectively reflect and promote urban energy performance, an urban energy performance evaluation system was constructed, thereby strengthening urban environmental management capabilities. From the perspectives of internalization and externalization, a framework of evaluation indicators and key factors that determine urban energy performance and explore the reasons for differences in performance was proposed according to established theory and previous studies. Using the improved stochastic frontier analysis method, an urban energy performance evaluation and factor analysis model was built that brings performance evaluation and factor analysis into the same stage for study. According to data obtained for the Chinese provincial capitals from 2004 to 2013, the coefficients of the evaluation indicators and key factors were calculated by the urban energy performance evaluation and factor analysis model. These coefficients were then used to compile the program file. The urban energy performance evaluation system developed in this study was designed in three parts: a database, a distributed component server, and a human-machine interface. Its functions were designed as login, addition, edit, input, calculation, analysis, comparison, inquiry, and export. On the basis of these contents, an urban energy performance evaluation system was developed using Microsoft Visual Studio .NET 2015. The system can effectively reflect the status of and any changes in urban energy performance. Beijing was considered as an example to conduct an empirical study, which further verified the applicability and convenience of this evaluation system. Copyright © 2017 Elsevier Ltd. All rights reserved.

A Holistic Approach to Networked Information Systems Design and Analysis

DTIC Science & Technology

2016-04-15

attain quite substantial savings. 11. Optimal algorithms for energy harvesting in wireless networks. We use a Markov- decision-process (MDP) based...approach to obtain optimal policies for transmissions . The key advantage of our approach is that it holistically considers information and energy in a...Coding technique to minimize delays and the number of transmissions in Wireless Systems. As we approach an era of ubiquitous computing with information

The numerical approach adopted in toba computer code for mass and heat transfer dynamic analysis of metal hydride hydrogen storage beds

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

El Osery, I.A.

1983-12-01

Modelling studies of metal hydride hydrogen storage beds is a part of an extensive R and D program conducted in Egypt on hydrogen energy. In this context two computer programs; namely RET and RET1; have been developed. In RET computer program, a cylindrical conduction bed model is considered and an approximate analytical solution is used for solution of the associated mass and heat transfer problem. This problem is solved in RET1 computer program numerically allowing more flexibility in operating conditions but still limited to cylindrical configuration with only two alternatives for heat exchange; either fluid is passing through tubes imbeddedmore » in the solid alloy matrix or solid rods are surrounded by annular fluid tubes. The present computer code TOBA is more flexible and realistic. It performs the mass and heat transfer dynamic analysis of metal hydride storage beds using a variety of geometrical and operating alternatives.« less

Gunshot energy transfer profile in ballistic gelatine, determined with computed tomography using the total crack length method.

PubMed

Bolliger, Stephan A; Thali, Michael J; Bolliger, Michael J; Kneubuehl, Beat P

2010-11-01

By measuring the total crack lengths (TCL) along a gunshot wound channel simulated in ordnance gelatine, one can calculate the energy transferred by a projectile to the surrounding tissue along its course. Visual quantitative TCL analysis of cut slices in ordnance gelatine blocks is unreliable due to the poor visibility of cracks and the likely introduction of secondary cracks resulting from slicing. Furthermore, gelatine TCL patterns are difficult to preserve because of the deterioration of the internal structures of gelatine with age and the tendency of gelatine to decompose. By contrast, using computed tomography (CT) software for TCL analysis in gelatine, cracks on 1-cm thick slices can be easily detected, measured and preserved. In this, experiment CT TCL analyses were applied to gunshots fired into gelatine blocks by three different ammunition types (9-mm Luger full metal jacket, .44 Remington Magnum semi-jacketed hollow point and 7.62 × 51 RWS Cone-Point). The resulting TCL curves reflected the three projectiles' capacity to transfer energy to the surrounding tissue very accurately and showed clearly the typical energy transfer differences. We believe that CT is a useful tool in evaluating gunshot wound profiles using the TCL method and is indeed superior to conventional methods applying physical slicing of the gelatine.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations.

PubMed

Soler, Miguel A; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

2017-02-01

Despite the increasing evidence that conformational transitions in peptides and proteins are driven by specific vibrational energy pathways along the molecule, the current experimental techniques of analysis do as yet not allow to study these biophysical processes in terms of anisotropic energy flows. Computational methods offer a complementary approach to obtain a more detailed understanding of the vibrational and conformational dynamics of these systems. Accordingly, in this work we investigate jointly the vibrational energy distribution and the conformational dynamics of trialanine peptide in water solution at room temperature by applying the Instantaneous Normal Mode analysis to the results derived from equilibrium molecular dynamics simulations. It is shown that conformational changes in trialanine are triggered by the vibrational energy accumulated in the low-frequency modes of the molecule, and that excitation is caused exclusively by thermal fluctuations of the solute-solvent system, thus excluding the possibility of an intramolecular vibrational energy redistribution process.

Applied Dynamic Analysis of the Global Economy (ADAGE)

EPA Science Inventory

ADAGE is a dynamic computable general equilibrium (CGE) model capable of examining many types of economic, energy, environmental, climate change mitigation, and trade policies at the international, national, U.S. regional, and U.S. state levels. To investigate proposed policy eff...

The Energy Landscape Analysis of Cancer Mutations in Protein Kinases

PubMed Central

Dixit, Anshuman; Verkhivker, Gennady M.

2011-01-01

The growing interest in quantifying the molecular basis of protein kinase activation and allosteric regulation by cancer mutations has fueled computational studies of allosteric signaling in protein kinases. In the present study, we combined computer simulations and the energy landscape analysis of protein kinases to characterize the interplay between oncogenic mutations and locally frustrated sites as important catalysts of allostetric kinase activation. While structurally rigid kinase core constitutes a minimally frustrated hub of the catalytic domain, locally frustrated residue clusters, whose interaction networks are not energetically optimized, are prone to dynamic modulation and could enable allosteric conformational transitions. The results of this study have shown that the energy landscape effect of oncogenic mutations may be allosteric eliciting global changes in the spatial distribution of highly frustrated residues. We have found that mutation-induced allosteric signaling may involve a dynamic coupling between structurally rigid (minimally frustrated) and plastic (locally frustrated) clusters of residues. The presented study has demonstrated that activation cancer mutations may affect the thermodynamic equilibrium between kinase states by allosterically altering the distribution of locally frustrated sites and increasing the local frustration in the inactive form, while eliminating locally frustrated sites and restoring structural rigidity of the active form. The energy landsape analysis of protein kinases and the proposed role of locally frustrated sites in activation mechanisms may have useful implications for bioinformatics-based screening and detection of functional sites critical for allosteric regulation in complex biomolecular systems. PMID:21998754

Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol.

PubMed

Shoba, D; Periandy, S; Karabacak, M; Ramalingam, S

2011-12-01

The FT-IR and FT-Raman vibrational spectra of 2,3-naphthalenediol (C(10)H(8)O(2)) have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1) in solid phase. A detailed vibrational spectral analysis has been carried out and the assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-Fock (HF) and DFT (LSDA and B3LYP) methods with 6-31+G(d,p) and 6-311+G(d,p) basis sets. There are three conformers, C1, C2 and C3 for this molecule. The computational results diagnose the most stable conformer of title molecule as the C1 form. The isotropic computational analysis showed good agreement with the experimental observations. Comparison of the fundamental vibrational frequencies with calculated results by HF and DFT methods. Comparison of the simulated spectra provides important information about the capability of computational method to describe the vibrational modes. A study on the electronic properties, such as absorption wavelengths, excitation energy, dipole moment and Frontier molecular orbital energies, are performed by time dependent DFT approach. The electronic structure and the assignment of the absorption bands in the electronic spectra of steady compounds are discussed. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated. The statistical thermodynamic properties (standard heat capacities, standard entropies, and standard enthalpy changes) and their correlations with temperature have been obtained from the theoretical vibrations. Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

Energy analysis in the elliptic restricted three-body problem

NASA Astrophysics Data System (ADS)

Qi, Yi; de Ruiter, Anton

2018-07-01

The gravity assist or flyby is investigated by analysing the inertial energy of a test particle in the elliptic restricted three-body problem (ERTBP), where two primary bodies are moving in elliptic orbits. First, the expression of the derivation of energy is obtained and discussed. Then, the approximate expressions of energy change in a circular neighbourhood of the smaller primary are derived. Numerical computation indicates that the obtained expressions can be applied to study the flyby problem of the nine planets and the Moon in the Solar system. Parameters related to the flyby are discussed analytically and numerically. The optimal conditions, including the position and time of the periapsis, for a flyby orbit are found to make a maximum energy gain or loss. Finally, the mechanical process of a flyby orbit is uncovered by an approximate expression in the ERTBP. Numerical computations testify that our analytical results well approximate the mechanical process of flyby orbits obtained by the numerical simulation in the ERTBP. Compared with the previous research established in the patched-conic method and numerical calculation, our analytical investigations based on a more elaborate derivation get more original results.

Energy Analysis in the Elliptic Restricted Three-body Problem

NASA Astrophysics Data System (ADS)

Qi, Yi; de Ruiter, Anton

2018-05-01

The gravity assist or flyby is investigated by analyzing the inertial energy of a test particle in the elliptic restricted three-body problem (ERTBP), where two primary bodies are moving in elliptic orbits. Firstly, the expression of the derivation of energy is obtained and discussed. Then, the approximate expressions of energy change in a circular neighborhood of the smaller primary are derived. Numerical computation indicates that the obtained expressions can be applied to study the flyby problem of the nine planets and the Moon in the solar system. Parameters related to the flyby are discussed analytically and numerically. The optimal conditions, including the position and time of the periapsis, for a flyby orbit are found to make a maximum energy gain or loss. Finally, the mechanical process of a flyby orbit is uncovered by an approximate expression in the ERTBP. Numerical computations testify that our analytical results well approximate the mechanical process of flyby orbits obtained by the numerical simulation in the ERTBP. Compared with the previous research established in the patched-conic method and numerical calculation, our analytical investigations based on a more elaborate derivation get more original results.

Analysis of Application Power and Schedule Composition in a High Performance Computing Environment

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

Elmore, Ryan; Gruchalla, Kenny; Phillips, Caleb

As the capacity of high performance computing (HPC) systems continues to grow, small changes in energy management have the potential to produce significant energy savings. In this paper, we employ an extensive informatics system for aggregating and analyzing real-time performance and power use data to evaluate energy footprints of jobs running in an HPC data center. We look at the effects of algorithmic choices for a given job on the resulting energy footprints, and analyze application-specific power consumption, and summarize average power use in the aggregate. All of these views reveal meaningful power variance between classes of applications as wellmore » as chosen methods for a given job. Using these data, we discuss energy-aware cost-saving strategies based on reordering the HPC job schedule. Using historical job and power data, we present a hypothetical job schedule reordering that: (1) reduces the facility's peak power draw and (2) manages power in conjunction with a large-scale photovoltaic array. Lastly, we leverage this data to understand the practical limits on predicting key power use metrics at the time of submission.« less

Using kinetic energy measurements from altimetry to detect shifts in the positions of fronts in the Southern Ocean

NASA Astrophysics Data System (ADS)

Chambers, Don P.

2018-02-01

A novel analysis is performed utilizing cross-track kinetic energy (CKE) computed from along-track sea surface height anomalies. The midpoint of enhanced kinetic energy averaged over 3-year periods from 1993 to 2016 is determined across the Southern Ocean and examined to detect shifts in frontal positions, based on previous observations that kinetic energy is high around fronts in the Antarctic Circumpolar Current system due to jet instabilities. It is demonstrated that although the CKE does not represent the full eddy kinetic energy (computed from crossovers), the shape of the enhanced regions along ground tracks is the same, and CKE has a much finer spatial sampling of 6.9 km. Results indicate no significant shift in the front positions across the Southern Ocean, on average, although there are some localized, large movements. This is consistent with other studies utilizing sea surface temperature gradients, the latitude of mean transport, and the probability of jet occurrence, but is inconsistent with studies utilizing the movement of contours of dynamic topography.

Plasma and magnetospheric research

NASA Technical Reports Server (NTRS)

Comfort, R. H.; Horwitz, J. L.

1984-01-01

Methods employed in the analysis of plasmas and the magnetosphere are examined. Computer programs which generate distribution functions are used in the analysis of charging phenomena and non maxwell plasmas in terms of density and average energy. An analytical model for spin curve analysis is presented. A program for the analysis of the differential ion flux probe on the space shuttle mission is complete. Satellite data analysis for ion heating, plasma flows in the polar cap, polar wind flow, and density and temperature profiles for several plasmasphere transits are included.

XVIS: Visualization for the Extreme-Scale Scientific-Computation Ecosystem Final Scientific/Technical Report

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

Geveci, Berk; Maynard, Robert

The XVis project brings together the key elements of research to enable scientific discovery at extreme scale. Scientific computing will no longer be purely about how fast computations can be performed. Energy constraints, processor changes, and I/O limitations necessitate significant changes in both the software applications used in scientific computation and the ways in which scientists use them. Components for modeling, simulation, analysis, and visualization must work together in a computational ecosystem, rather than working independently as they have in the past. The XVis project brought together collaborators from predominant DOE projects for visualization on accelerators and combining their respectivemore » features into a new visualization toolkit called VTK-m.« less

Kinetic energy budget during strong jet stream activity over the eastern United States

NASA Technical Reports Server (NTRS)

Fuelberg, H. E.; Scoggins, J. R.

1980-01-01

Kinetic energy budgets are computed during a cold air outbreak in association with strong jet stream activity over the eastern United States. The period is characterized by large generation of kinetic energy due to cross-contour flow. Horizontal export and dissipation of energy to subgrid scales of motion constitute the important energy sinks. Rawinsonde data at 3 and 6 h intervals during a 36 h period are used in the analysis and reveal that energy fluctuations on a time scale of less than 12 h are generally small even though the overall energy balance does change considerably during the period in conjunction with an upper level trough which moves through the region. An error analysis of the energy budget terms suggests that this major change in the budget is not due to random errors in the input data but is caused by the changing synoptic situation. The study illustrates the need to consider the time and space scales of associated weather phenomena in interpreting energy budgets obtained through use of higher frequency data.

Computer implemented empirical mode decomposition method apparatus, and article of manufacture utilizing curvature extrema

NASA Technical Reports Server (NTRS)

Shen, Zheng (Inventor); Huang, Norden Eh (Inventor)

2003-01-01

A computer implemented physical signal analysis method is includes two essential steps and the associated presentation techniques of the results. All the steps exist only in a computer: there are no analytic expressions resulting from the method. The first step is a computer implemented Empirical Mode Decomposition to extract a collection of Intrinsic Mode Functions (IMF) from nonlinear, nonstationary physical signals based on local extrema and curvature extrema. The decomposition is based on the direct extraction of the energy associated with various intrinsic time scales in the physical signal. Expressed in the IMF's, they have well-behaved Hilbert Transforms from which instantaneous frequencies can be calculated. The second step is the Hilbert Transform. The final result is the Hilbert Spectrum. Thus, the invention can localize any event on the time as well as the frequency axis. The decomposition can also be viewed as an expansion of the data in terms of the IMF's. Then, these IMF's, based on and derived from the data, can serve as the basis of that expansion. The local energy and the instantaneous frequency derived from the IMF's through the Hilbert transform give a full energy-frequency-time distribution of the data which is designated as the Hilbert Spectrum.

Challenges in reducing the computational time of QSTS simulations for distribution system analysis.

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

Deboever, Jeremiah; Zhang, Xiaochen; Reno, Matthew J.

The rapid increase in penetration of distributed energy resources on the electric power distribution system has created a need for more comprehensive interconnection modelling and impact analysis. Unlike conventional scenario - based studies , quasi - static time - series (QSTS) simulation s can realistically model time - dependent voltage controllers and the diversity of potential impacts that can occur at different times of year . However, to accurately model a distribution system with all its controllable devices, a yearlong simulation at 1 - second resolution is often required , which could take conventional computers a computational time of 10more » to 120 hours when an actual unbalanced distribution feeder is modeled . This computational burden is a clear l imitation to the adoption of QSTS simulation s in interconnection studies and for determining optimal control solutions for utility operations . Our ongoing research to improve the speed of QSTS simulation has revealed many unique aspects of distribution system modelling and sequential power flow analysis that make fast QSTS a very difficult problem to solve. In this report , the most relevant challenges in reducing the computational time of QSTS simulations are presented: number of power flows to solve, circuit complexity, time dependence between time steps, multiple valid power flow solutions, controllable element interactions, and extensive accurate simulation analysis.« less

Comparison of full 3-D, thin-film 3-D, and thin-film plate analyses of a postbuckled embedded delamination

NASA Technical Reports Server (NTRS)

Whitcomb, John D.

1989-01-01

Strain-energy release rates are often used to predict when delamination growth will occur in laminates under compression. Because of the inherently high computational cost of performing such analyses, less rigorous analyses such as thin-film plate analysis were used. The assumptions imposed by plate theory restrict the analysis to the calculation of total strain energy, G(sub t). The objective is to determine the accuracy of thin-film plate analysis by comparing the distribution of G(sub t) calculated using fully three dimensional (3D), thin-film 3D, and thin-film plate analyses. Thin-film 3D analysis is the same as thin-film plate analysis, except 3D analysis is used to model the sublaminate. The 3D stress analyses were performed using the finite element program NONLIN3D. The plate analysis results were obtained from published data, which used STAGS. Strain-energy release rates were calculated using variations of the virtual crack closure technique. The results demonstrate that thin-film plate analysis can predict the distribution of G(sub t) quite well, at least for the configurations considered. Also, these results verify the accuracy of the strain-energy release rate procedure for plate analysis.

Synthesis, spectroscopic and DFT studies of novel 4-(morpholinomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid

NASA Astrophysics Data System (ADS)

Devi, Poornima; Fatma, Shaheen; Bishnoi, Abha; Srivastava, Krishna; Shukla, Shraddha; Kumar, Roop

2018-04-01

A novel 4-(morpholinomethyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid has been synthesized and its structural elucidation has been done by UV, FT-IR, 1H and 13C NMR spectroscopy. All quantum chemical calculations were carried out at level of density functional theory (DFT) with B3LYP function using 6-31G (d, p) basis atomic set. AIM approach has been incorporated for the analysis of various intermolecular interactions. Polarizability and hyperpolarizabilities values have been calculated along with the exploration of nonlinear optical properties of the title compound. DFT computed total first static hyperpolarizability (β0 = 0.2747 × 10-30 esu) indicates that title molecule could be an area of interest as an attractive future NLO material. For the analysis of thermal behaviour of title molecule, thermodynamic properties such as heat capacity, entropy and enthalpy change at various temperatures have been calculated. The NBO computations were done for the correlation of possible transitions with the electronic transitions. Electrophilic and nucleophilic regions were identified with the help of MESP plot. Determination of energy gap has been done by using HOMO and LUMO energy values, along with the computation of electronegativity and electrophilicity indices.

Development of a New Methodology for Computing Surface Sensible Heat Fluxes using Thermal Imagery

NASA Astrophysics Data System (ADS)

Morrison, T. J.; Calaf, M.; Fernando, H. J.; Price, T. A.; Pardyjak, E.

2017-12-01

Current numerical weather predication models utilize similarity to characterize momentum, moisture, and heat fluxes. Such formulations are only valid under the ideal assumptions of spatial homogeneity, statistical stationary, and zero subsidence. However, recent surface temperature measurements from the Mountain Terrain Atmospheric Modeling and Observations (MATERHORN) Program on the Salt Flats of Utah's West desert, show that even under the most a priori ideal conditions, heterogeneity of the aforementioned variables exists. We present a new method to extract spatially-distributed measurements of surface sensible heat flux from thermal imagery. The approach consists of using a surface energy budget, where the ground heat flux is easily computed from limited measurements using a force-restore-type methodology, the latent heat fluxes are neglected, and the energy storage is computed using a lumped capacitance model. Preliminary validation of the method is presented using experimental data acquired from a nearby sonic anemometer during the MATERHORN campaign. Additional evaluation is required to confirm the method's validity. Further decomposition analysis of on-site instrumentation (thermal camera, cold-hotwire probes, and sonic anemometers) using Proper Orthogonal Decomposition (POD), and wavelet analysis, reveals time scale similarity between the flow and surface fluctuations.

Reduction of lighting energy consumption in office buildings through improved daylight design

NASA Astrophysics Data System (ADS)

Papadouri, Maria Violeta Prado

This study aims to investigate the lighting energy consumption in office buildings and the options for its reduction. One way to reduce lighting energy consumption is by improving the daylight design. A better use of daylight in buildings might be an outcome from the effort made in different directions. Like the improvement of a building's fabric and layout, the materials, even the furniture in a space influences the daylight quality considerably. Also very important role in lighting energy consumption has the development of more efficient lighting technology like the electric lighting control systems, such as photo sensors and occupancy sensors. Both systems are responsible so that the electric light is not used without reason. As the focusing area of this study, is to find ways to improve the daylight use in buildings, a consequent question is which are the methods provided in order to achieve this The accuracy of the methodology used is also an important issue in order to achieve reliable results. The methodology applied in this study includes the analysis of a case study by taking field measurements and computer simulations. The first stage included gathering information about the lighting design of the building and monitoring the light levels, both from natural and from the electric lighting. The second stage involved testing with computer simulations, different parameters that were expected to improve the daylight exploitation of the specific area. The results of the field measurements showed that the main problems of the space were the low natural light levels and the poor daylight distribution. The annual electric lighting energy consumption, as it was calculated with the use of computer simulations, represented the annual energy consumption of a typical air-conditioned prestige office building (energy consumption guide 19, for energy use in offices, 2000). After several computer simulations, the results showed that initial design parameters of the building can affect the lighting energy consumption of the space significantly. On the other hand, relatively small changes, like changing the reflectance of the surfaces and the lighting control systems can make even more difference to the light quality of the space and the reduction of lighting energy consumption.

Energy consumption program: A computer model simulating energy loads in buildings

NASA Technical Reports Server (NTRS)

Stoller, F. W.; Lansing, F. L.; Chai, V. W.; Higgins, S.

1978-01-01

The JPL energy consumption computer program developed as a useful tool in the on-going building modification studies in the DSN energy conservation project is described. The program simulates building heating and cooling loads and computes thermal and electric energy consumption and cost. The accuracy of computations are not sacrificed, however, since the results lie within + or - 10 percent margin compared to those read from energy meters. The program is carefully structured to reduce both user's time and running cost by asking minimum information from the user and reducing many internal time-consuming computational loops. Many unique features were added to handle two-level electronics control rooms not found in any other program.

Energy Finite Element Analysis Developments for Vibration Analysis of Composite Aircraft Structures

NASA Technical Reports Server (NTRS)

Vlahopoulos, Nickolas; Schiller, Noah H.

2011-01-01

The Energy Finite Element Analysis (EFEA) has been utilized successfully for modeling complex structural-acoustic systems with isotropic structural material properties. In this paper, a formulation for modeling structures made out of composite materials is presented. An approach based on spectral finite element analysis is utilized first for developing the equivalent material properties for the composite material. These equivalent properties are employed in the EFEA governing differential equations for representing the composite materials and deriving the element level matrices. The power transmission characteristics at connections between members made out of non-isotropic composite material are considered for deriving suitable power transmission coefficients at junctions of interconnected members. These coefficients are utilized for computing the joint matrix that is needed to assemble the global system of EFEA equations. The global system of EFEA equations is solved numerically and the vibration levels within the entire system can be computed. The new EFEA formulation for modeling composite laminate structures is validated through comparison to test data collected from a representative composite aircraft fuselage that is made out of a composite outer shell and composite frames and stiffeners. NASA Langley constructed the composite cylinder and conducted the test measurements utilized in this work.

Science & Technology Review June 2012

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

Poyneer, L A

2012-04-20

This month's issue has the following articles: (1) A New Era in Climate System Analysis - Commentary by William H. Goldstein; (2) Seeking Clues to Climate Change - By comparing past climate records with results from computer simulations, Livermore scientists can better understand why Earth's climate has changed and how it might change in the future; (3) Finding and Fixing a Supercomputer's Faults - Livermore experts have developed innovative methods to detect hardware faults in supercomputers and help applications recover from errors that do occur; (4) Targeting Ignition - Enhancements to the cryogenic targets for National Ignition Facility experiments aremore » furthering work to achieve fusion ignition with energy gain; (5) Neural Implants Come of Age - A new generation of fully implantable, biocompatible neural prosthetics offers hope to patients with neurological impairment; and (6) Incubator Busy Growing Energy Technologies - Six collaborations with industrial partners are using the Laboratory's high-performance computing resources to find solutions to urgent energy-related problems.« less

An expanded system simulation model for solar energy storage (technical report), volume 1

NASA Technical Reports Server (NTRS)

Warren, A. W.

1979-01-01

The simulation model for wind energy storage (SIMWEST) program now includes wind and/or photovoltaic systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic) and is available for the UNIVAC 1100 series and the CDC 6000 series computers. The level of detail is consistent with a role of evaluating the economic feasibility as well as the general performance of wind and/or photovoltaic energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. The first program is a precompiler which generates computer models (in FORTRAN) of complex wind and/or photovoltaic source/storage/application systems, from user specifications using the respective library components. The second program provides the techno-economic system analysis with the respective I/0, the integration of system dynamics, and the iteration for conveyance of variables.

A simulation model for wind energy storage systems. Volume 2: Operation manual

NASA Technical Reports Server (NTRS)

Warren, A. W.; Edsinger, R. W.; Burroughs, J. D.

1977-01-01

A comprehensive computer program (SIMWEST) developed for the modeling of wind energy/storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel, and pneumatic) is described. Features of the program include: a precompiler which generates computer models (in FORTRAN) of complex wind source/storage/application systems, from user specifications using the respective library components; a program which provides the techno-economic system analysis with the respective I/O the integration of system dynamics, and the iteration for conveyance of variables; and capability to evaluate economic feasibility as well as general performance of wind energy systems. The SIMWEST operation manual is presented and the usage of the SIMWEST program and the design of the library components are described. A number of example simulations intended to familiarize the user with the program's operation is given along with a listing of each SIMWEST library subroutine.

Hera: High Energy Astronomical Data Analysis via the Internet

NASA Astrophysics Data System (ADS)

Valencic, Lynne A.; Chai, P.; Pence, W.; Snowden, S.

2011-09-01

The HEASARC at NASA Goddard Space Flight Center has developed Hera, a data processing facility for analyzing high energy astronomical data over the internet. Hera provides all the software packages, disk space, and computing resources needed to do general processing of and advanced research on publicly available data from High Energy Astrophysics missions. The data and data products are kept on a server at GSFC and can be downloaded to a user's local machine. This service is provided for free to students, educators, and researchers for educational and research purposes.

Geobacter Project

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

Derek Lovley; Maddalena Coppi; Stacy Ciufo

Analysis of the Genetic Potential and Gene Expression of Microbial Communities Involved in the In Situ Bioremediation of Uranium and Harvesting Electrical Energy from Organic Matter The primary goal of this research is to develop conceptual and computational models that can describe the functioning of complex microbial communities involved in microbial processes of interest to the Department of Energy. Microbial Communities to be Investigated: (1) Microbial community associated with the in situ bioremediation of uranium-contaminated groundwater; and (2) Microbial community that is capable of harvesting energy from waste organic matter in the form of electricity.

Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: insights from computational simulations

NASA Astrophysics Data System (ADS)

Hao, Ge-Fei; Tan, Ying; Yu, Ning-Xi; Yang, Guang-Fu

2011-03-01

Protoporphyrinogen oxidase (PPO, EC 1.3.3.4), which has been identified as a significant target for a great family of herbicides with diverse chemical structures, is the last common enzyme responsible for the seventh step in the biosynthetic pathway to heme and chlorophyll. Among the existing PPO inhibitors, diphenyl-ether is the first commercial family of PPO inhibitors and used as agriculture herbicides for decades. Most importantly, diphenyl-ether inhibitors have been found recently to possess the potential in Photodynamic therapy (PDT) to treat cancer. Herein, molecular dynamics simulations, approximate free energy calculations and hydrogen bond energy calculations were integrated together to uncover the structure-activity relationships of this type of PPO inhibitors. The calculated binding free energies are correlated very well with the values derived from the experimental k i data. According to the established computational models and the results of approximate free energy calculation, the substitution effects at different position were rationalized from the view of binding free energy. Some outlier ( e.g. LS) in traditional QSAR study can also be explained reasonably. In addition, the hydrogen bond energy calculation and interaction analysis results indicated that the carbonyl oxygen on position-9 and the NO2 group at position-8 are both vital for the electrostatic interaction with Arg98, which made a great contribution to the binding free energy. These insights from computational simulations are not only helpful for understanding the molecular mechanism of PPO-inhibitor interactions, but also beneficial to the future rational design of novel promising PPO inhibitors.

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

Wilson, Eric J

The ResStock analysis tool is helping states, municipalities, utilities, and manufacturers identify which home upgrades save the most energy and money. Across the country there's a vast diversity in the age, size, construction practices, installed equipment, appliances, and resident behavior of the housing stock, not to mention the range of climates. These variations have hindered the accuracy of predicting savings for existing homes. Researchers at the National Renewable Energy Laboratory (NREL) developed ResStock. It's a versatile tool that takes a new approach to large-scale residential energy analysis by combining: large public and private data sources, statistical sampling, detailed subhourly buildingmore » simulations, high-performance computing. This combination achieves unprecedented granularity and most importantly - accuracy - in modeling the diversity of the single-family housing stock.« less

The effect of dephasing on the thermoelectric efficiency of molecular junctions.

PubMed

Zimbovskaya, Natalya A

2014-07-09

In this work we report the results of theoretical analysis of the effect of the thermal environment on the thermoelectric efficiency of molecular junctions. The environment is represented by two thermal phonon baths associated with the electrodes, which are kept at different temperatures. The analysis is carried out using the Buttiker model within the scattering matrix formalism to compute electron transmission through the system. This approach is further developed so that the dephasing parameters are expressed in terms of relevant energies, including the thermal energy, strengths of coupling between the molecular bridge and the electrodes and characteristic energies of electron-phonon interactions. It is shown that the latter significantly affect thermoelectric efficiency by destroying the coherency of electron transport through the considered system.

Validation of MCNP6 Version 1.0 with the ENDF/B-VII.1 Cross Section Library for Plutonium Metals, Oxides, and Solutions on the High Performance Computing Platform Moonlight

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

Chapman, Bryan Scott; Gough, Sean T.

This report documents a validation of the MCNP6 Version 1.0 computer code on the high performance computing platform Moonlight, for operations at Los Alamos National Laboratory (LANL) that involve plutonium metals, oxides, and solutions. The validation is conducted using the ENDF/B-VII.1 continuous energy group cross section library at room temperature. The results are for use by nuclear criticality safety personnel in performing analysis and evaluation of various facility activities involving plutonium materials.

GADRAS-DRF 18.6 User's Manual

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

Horne, Steve M.; Thoreson, Greg G.; Theisen, Lisa A.

2016-05-01

The Gamma Detector Response and Analysis Software–Detector Response Function (GADRAS-DRF) application computes the response of gamma-ray and neutron detectors to incoming radiation. This manual provides step-by-step procedures to acquaint new users with the use of the application. The capabilities include characterization of detector response parameters, plotting and viewing measured and computed spectra, analyzing spectra to identify isotopes, and estimating source energy distributions from measured spectra. GADRAS-DRF can compute and provide detector responses quickly and accurately, giving users the ability to obtain usable results in a timely manner (a matter of seconds or minutes).

HEAP: Heat Energy Analysis Program, a computer model simulating solar receivers. [solving the heat transfer problem

NASA Technical Reports Server (NTRS)

Lansing, F. L.

1979-01-01

A computer program which can distinguish between different receiver designs, and predict transient performance under variable solar flux, or ambient temperatures, etc. has a basic structure that fits a general heat transfer problem, but with specific features that are custom-made for solar receivers. The code is written in MBASIC computer language. The methodology followed in solving the heat transfer problem is explained. A program flow chart, an explanation of input and output tables, and an example of the simulation of a cavity-type solar receiver are included.

Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

PubMed Central

Baiardi, A.; Paoloni, L.; Barone, V.; Zakrzewski, V.G.; Ortiz, J.V.

2017-01-01

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally-resolved electronic spectra has been generalized to support also photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate non-diagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies, but diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally-resolved bandshapes. PMID:28521087

Comparative simulation study of chemical synthesis of functional DADNE material.

PubMed

Liu, Min Hsien; Liu, Chuan Wen

2017-01-01

Amorphous molecular simulation to model the reaction species in the synthesis of chemically inert and energetic 1,1-diamino-2,2-dinitroethene (DADNE) explosive material was performed in this work. Nitromethane was selected as the starting reactant to undergo halogenation, nitration, deprotonation, intermolecular condensation, and dehydration to produce the target DADNE product. The Materials Studio (MS) forcite program allowed fast energy calculations and reliable geometric optimization of all aqueous molecular reaction systems (0.1-0.5 M) at 283 K and 298 K. The MS forcite-computed and Gaussian polarizable continuum model (PCM)-computed results were analyzed and compared in order to explore feasible reaction pathways under suitable conditions for the synthesis of DADNE. Through theoretical simulation, the findings revealed that synthesis was possible, and a total energy barrier of 449.6 kJ mol -1 needed to be overcome in order to carry out the reaction according to MS calculation of the energy barriers at each stage at 283 K, as shown by the reaction profiles. Local analysis of intermolecular interaction, together with calculation of the stabilization energy of each reaction system, provided information that can be used as a reference regarding molecular integrated stability. Graphical Abstract Materials Studio software has been suggested for the computation and simulation of DADNE synthesis.

Experimental Testing and Computational Fluid Dynamics Simulation of Maple Seeds and Performance Analysis as a Wind Turbine

NASA Astrophysics Data System (ADS)

Holden, Jacob R.

Descending maple seeds generate lift to slow their fall and remain aloft in a blowing wind; have the wings of these seeds evolved to descend as slowly as possible? A unique energy balance equation, experimental data, and computational fluid dynamics simulations have all been developed to explore this question from a turbomachinery perspective. The computational fluid dynamics in this work is the first to be performed in the relative reference frame. Maple seed performance has been analyzed for the first time based on principles of wind turbine analysis. Application of the Betz Limit and one-dimensional momentum theory allowed for empirical and computational power and thrust coefficients to be computed for maple seeds. It has been determined that the investigated species of maple seeds perform near the Betz limit for power conversion and thrust coefficient. The power coefficient for a maple seed is found to be in the range of 48-54% and the thrust coefficient in the range of 66-84%. From Betz theory, the stream tube area expansion of the maple seed is necessary for power extraction. Further investigation of computational solutions and mechanical analysis find three key reasons for high maple seed performance. First, the area expansion is driven by maple seed lift generation changing the fluid momentum and requiring area to increase. Second, radial flow along the seed surface is promoted by a sustained leading edge vortex that centrifuges low momentum fluid outward. Finally, the area expansion is also driven by the spanwise area variation of the maple seed imparting a radial force on the flow. These mechanisms result in a highly effective device for the purpose of seed dispersal. However, the maple seed also provides insight into fundamental questions about how turbines can most effectively change the momentum of moving fluids in order to extract useful power or dissipate kinetic energy.

10 CFR 727.4 - Is there any expectation of privacy applicable to a DOE computer?

Code of Federal Regulations, 2012 CFR

2012-01-01

... Communications Privacy Act of 1986), no user of a DOE computer shall have any expectation of privacy in the use... computer? 727.4 Section 727.4 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.4 Is there any expectation of privacy applicable to a DOE computer...

10 CFR 727.4 - Is there any expectation of privacy applicable to a DOE computer?

Code of Federal Regulations, 2014 CFR

2014-01-01

... Communications Privacy Act of 1986), no user of a DOE computer shall have any expectation of privacy in the use... computer? 727.4 Section 727.4 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.4 Is there any expectation of privacy applicable to a DOE computer...

10 CFR 727.4 - Is there any expectation of privacy applicable to a DOE computer?

Code of Federal Regulations, 2013 CFR

2013-01-01

... Communications Privacy Act of 1986), no user of a DOE computer shall have any expectation of privacy in the use... computer? 727.4 Section 727.4 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.4 Is there any expectation of privacy applicable to a DOE computer...

10 CFR 727.4 - Is there any expectation of privacy applicable to a DOE computer?

Code of Federal Regulations, 2010 CFR

2010-01-01

... Communications Privacy Act of 1986), no user of a DOE computer shall have any expectation of privacy in the use... computer? 727.4 Section 727.4 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.4 Is there any expectation of privacy applicable to a DOE computer...

10 CFR 727.4 - Is there any expectation of privacy applicable to a DOE computer?

Code of Federal Regulations, 2011 CFR

2011-01-01

... Communications Privacy Act of 1986), no user of a DOE computer shall have any expectation of privacy in the use... computer? 727.4 Section 727.4 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.4 Is there any expectation of privacy applicable to a DOE computer...

Integration of Russian Tier-1 Grid Center with High Performance Computers at NRC-KI for LHC experiments and beyond HENP

NASA Astrophysics Data System (ADS)

Belyaev, A.; Berezhnaya, A.; Betev, L.; Buncic, P.; De, K.; Drizhuk, D.; Klimentov, A.; Lazin, Y.; Lyalin, I.; Mashinistov, R.; Novikov, A.; Oleynik, D.; Polyakov, A.; Poyda, A.; Ryabinkin, E.; Teslyuk, A.; Tkachenko, I.; Yasnopolskiy, L.

2015-12-01

The LHC experiments are preparing for the precision measurements and further discoveries that will be made possible by higher LHC energies from April 2015 (LHC Run2). The need for simulation, data processing and analysis would overwhelm the expected capacity of grid infrastructure computing facilities deployed by the Worldwide LHC Computing Grid (WLCG). To meet this challenge the integration of the opportunistic resources into LHC computing model is highly important. The Tier-1 facility at Kurchatov Institute (NRC-KI) in Moscow is a part of WLCG and it will process, simulate and store up to 10% of total data obtained from ALICE, ATLAS and LHCb experiments. In addition Kurchatov Institute has supercomputers with peak performance 0.12 PFLOPS. The delegation of even a fraction of supercomputing resources to the LHC Computing will notably increase total capacity. In 2014 the development a portal combining a Tier-1 and a supercomputer in Kurchatov Institute was started to provide common interfaces and storage. The portal will be used not only for HENP experiments, but also by other data- and compute-intensive sciences like biology with genome sequencing analysis; astrophysics with cosmic rays analysis, antimatter and dark matter search, etc.

Atmospheric energetics as related to cyclogenesis over the eastern United States. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

West, P. W.

1973-01-01

A method is presented to investigate the atmospheric energy budget as related to cyclogenesis. Energy budget equations are developed that are shown to be advantageous because the individual terms represent basic physical processes which produce changes in atmospheric energy, and the equations provide a means to study the interaction of the cyclone with the larger scales of motion. The work presented represents an extension of previous studies because all of the terms of the energy budget equations were evaluated throughout the development period of the cyclone. Computations are carried out over a limited atmospheric volume which encompasses the cyclone, and boundary fluxes of energy that were ignored in most previous studies are evaluated. Two examples of cyclogenesis over the eastern United States were chosen for study. One of the cases (1-4 November, 1966) represented an example of vigorous development, while the development in the other case (5-8 December, 1969) was more modest. Objectively analyzed data were used in the evaluation of the energy budget terms in order to minimize computational errors, and an objective analysis scheme is described that insures that all of the resolution contained in the rawinsonde observations is incorporated in the analyses.

Final Technical Report for ARRA Funding

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

Rusack, Roger; Mans, Jeremiah; Poling, Ronald

Final technical report of the University of Minnesota experimental high energy physics group for ARRA support. The Cryogenic Dark Matter Experiment (CDMS) used the funds received to construct a new passive shield to protect a high-purity germanium detector located in the Soudan mine in Northern Minnesota from cosmic rays. The BESIII and the CMS groups purchased computing hardware to assemble computer farms for data analysis and to generate large volumes of simulated data for comparison with the data collected.

Time-Dependent Modeling of Underwater Explosions by Convolving Similitude Source with Bandlimited Impulse from the CASS/GRAB Model

DTIC Science & Technology

2015-06-30

401) 832-8689 Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std. Z39-18 i TABLE OF CONTENTS Section Page LIST OF ILLUSTRATIONS...calculated with a high degree of accuracy—leading to intensive computational calculations and long computational times when dealing with range-depth fields...be obtained using similitude analysis; it allows the comparison of differing explosive weights and provides the means to scale the pressure, energy

Asymptotic modal analysis and statistical energy analysis

NASA Technical Reports Server (NTRS)

Dowell, Earl H.

1992-01-01

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

Numerical analysis of the photo-injection time-of-flight curves in molecularly doped polymers

NASA Astrophysics Data System (ADS)

Tyutnev, A. P.; Ikhsanov, R. Sh.; Saenko, V. S.; Nikerov, D. V.

2018-03-01

We have performed numerical analysis of the charge carrier transport in a specific molecularly doped polymer using the multiple trapping model. The computations covered a wide range of applied electric fields, temperatures and most importantly, of the initial energies of photo injected one-sign carriers (in our case, holes). Special attention has been given to comparison of time of flight curves measured by the photo-injection and radiation-induced techniques which has led to a problematic situation concerning an interpretation of the experimental data. Computational results have been compared with both analytical and experimental results available in literature.

Computer simulation of magnetic resonance spectra employing homotopy.

PubMed

Gates, K E; Griffin, M; Hanson, G R; Burrage, K

1998-11-01

Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence transitions in the presence of energy level anticrossings and looping transitions. Herein we describe the application and implementation of homotopy to the analysis of continuous wave electron paramagnetic resonance spectra. The method can also be applied to electron nuclear double resonance, electron spin echo envelope modulation, solid-state nuclear magnetic resonance, and nuclear quadrupole resonance spectra. Copyright 1998 Academic Press.

Aquifer thermal-energy-storage costs with a seasonal-chill source

NASA Astrophysics Data System (ADS)

Brown, D. R.

1983-01-01

The cost of energy supplied by an aquifer thermal energy storage (ATES) ystem from a seasonal chill source was investigated. Costs were estimated for point demand and residential development ATES systems using the computer code AQUASTOR. AQUASTOR was developed at PNL specifically for the economic analysis of ATES systems. In this analysis the cost effect of varying a wide range of technical and economic parameters was examined. Those parameters exhibiting a substantial influence on the costs of ATES delivered chill were: system size; well flow rate; transmission distance; source temperature; well depth; and cost of capital. The effects of each parameter are discussed. Two primary constraints of ATES chill systems are the extremely low energy density of the storage fluid and the prohibitive costs of lengthly pipelines for delivering chill to residential users. This economic analysis concludes that ATES-delivered chill will not be competitive for residential cooling applications. The otherwise marginal attractiveness of ATES chill systems vanishes under the extremely low load factors characteristic of residential cooling systems. (LCL)

Investigations of fluid-strain interaction using Plate Boundary Observatory borehole data

NASA Astrophysics Data System (ADS)

Boyd, Jeffrey Michael

Software has a great impact on the energy efficiency of any computing system--it can manage the components of a system efficiently or inefficiently. The impact of software is amplified in the context of a wearable computing system used for activity recognition. The design space this platform opens up is immense and encompasses sensors, feature calculations, activity classification algorithms, sleep schedules, and transmission protocols. Design choices in each of these areas impact energy use, overall accuracy, and usefulness of the system. This thesis explores methods software can influence the trade-off between energy consumption and system accuracy. In general the more energy a system consumes the more accurate will be. We explore how finding the transitions between human activities is able to reduce the energy consumption of such systems without reducing much accuracy. We introduce the Log-likelihood Ratio Test as a method to detect transitions, and explore how choices of sensor, feature calculations, and parameters concerning time segmentation affect the accuracy of this method. We discovered an approximate 5X increase in energy efficiency could be achieved with only a 5% decrease in accuracy. We also address how a system's sleep mode, in which the processor enters a low-power state and sensors are turned off, affects a wearable computing platform that does activity recognition. We discuss the energy trade-offs in each stage of the activity recognition process. We find that careful analysis of these parameters can result in great increases in energy efficiency if small compromises in overall accuracy can be tolerated. We call this the ``Great Compromise.'' We found a 6X increase in efficiency with a 7% decrease in accuracy. We then consider how wireless transmission of data affects the overall energy efficiency of a wearable computing platform. We find that design decisions such as feature calculations and grouping size have a great impact on the energy consumption of the system because of the amount of data that is stored and transmitted. For example, storing and transmitting vector-based features such as FFT or DCT do not compress the signal and would use more energy than storing and transmitting the raw signal. The effect of grouping size on energy consumption depends on the feature. For scalar features energy consumption is proportional in the inverse of grouping size, so it's reduced as grouping size goes up. For features that depend on the grouping size, such as FFT, energy increases with the logarithm of grouping size, so energy consumption increases slowly as grouping size increases. We find that compressing data through activity classification and transition detection significantly reduces energy consumption and that the energy consumed for the classification overhead is negligible compared to the energy savings from data compression. We provide mathematical models of energy usage and data generation, and test our ideas using a mobile computing platform, the Texas Instruments Chronos watch.

Discrete geometric analysis of message passing algorithm on graphs

NASA Astrophysics Data System (ADS)

Watanabe, Yusuke

2010-04-01

We often encounter probability distributions given as unnormalized products of non-negative functions. The factorization structures are represented by hypergraphs called factor graphs. Such distributions appear in various fields, including statistics, artificial intelligence, statistical physics, error correcting codes, etc. Given such a distribution, computations of marginal distributions and the normalization constant are often required. However, they are computationally intractable because of their computational costs. One successful approximation method is Loopy Belief Propagation (LBP) algorithm. The focus of this thesis is an analysis of the LBP algorithm. If the factor graph is a tree, i.e. having no cycle, the algorithm gives the exact quantities. If the factor graph has cycles, however, the LBP algorithm does not give exact results and possibly exhibits oscillatory and non-convergent behaviors. The thematic question of this thesis is "How the behaviors of the LBP algorithm are affected by the discrete geometry of the factor graph?" The primary contribution of this thesis is the discovery of a formula that establishes the relation between the LBP, the Bethe free energy and the graph zeta function. This formula provides new techniques for analysis of the LBP algorithm, connecting properties of the graph and of the LBP and the Bethe free energy. We demonstrate applications of the techniques to several problems including (non) convexity of the Bethe free energy, the uniqueness and stability of the LBP fixed point. We also discuss the loop series initiated by Chertkov and Chernyak. The loop series is a subgraph expansion of the normalization constant, or partition function, and reflects the graph geometry. We investigate theoretical natures of the series. Moreover, we show a partial connection between the loop series and the graph zeta function.

A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery

NASA Astrophysics Data System (ADS)

Cholko, Timothy; Chen, Wei; Tang, Zhiye; Chang, Chia-en A.

2018-05-01

Abnormal activity of cyclin-dependent kinase 8 (CDK8) along with its partner protein cyclin C (CycC) is a common feature of many diseases including colorectal cancer. Using molecular dynamics (MD) simulations, this study determined the dynamics of the CDK8-CycC system and we obtained detailed breakdowns of binding energy contributions for four type-I and five type-II CDK8 inhibitors. We revealed system motions and conformational changes that will affect ligand binding, confirmed the essentialness of CycC for inclusion in future computational studies, and provide guidance in development of CDK8 binders. We employed unbiased all-atom MD simulations for 500 ns on twelve CDK8-CycC systems, including apoproteins and protein-ligand complexes, then performed principal component analysis (PCA) and measured the RMSF of key regions to identify protein dynamics. Binding pocket volume analysis identified conformational changes that accompany ligand binding. Next, H-bond analysis, residue-wise interaction calculations, and MM/PBSA were performed to characterize protein-ligand interactions and find the binding energy. We discovered that CycC is vital for maintaining a proper conformation of CDK8 to facilitate ligand binding and that the system exhibits motion that should be carefully considered in future computational work. Surprisingly, we found that motion of the activation loop did not affect ligand binding. Type-I and type-II ligand binding is driven by van der Waals interactions, but electrostatic energy and entropic penalties affect type-II binding as well. Binding of both ligand types affects protein flexibility. Based on this we provide suggestions for development of tighter-binding CDK8 inhibitors and offer insight that can aid future computational studies.

Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir

NASA Astrophysics Data System (ADS)

Fathima Rizwana, B.; Prasana, Johanan Christian; Abraham, Christina Susan; Muthu, S.

2018-07-01

Entecavir, a new deoxyguanine nucleoside analogue, is a selective inhibitor of the replication of the hepatitis B virus. In the present study, Quantum mechanical approach was carried out on the title compound to study the vibrational spectrum, the stability of the compound, the intermolecular and intramolecular interactions by using Density Functional Theory (DFT) with B3LYP 6-311++G(d,p) basis set. The B3LYP/DFT method was chosen because diverse studies have shown that the results obtained with it are in good agreement with those determined by other costly computational methods. The computational methods were aided by the experimental spectroscopic techniques, namely FTIR and FT Raman spectroscopies. The optimized molecular geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities were calculated. The calculated HOMO and LUMO energies were found to be -6.397 eV and -1.504 eV which indicate the charge transfer within the molecule. The maximum absorption wavelength and the band gap energy of the title compound were obtained from the UV absorption spectrum computed theoretically. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The molecule orbital contributions are studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. Molecular electrostatic potential (MEP), First order hyperpolarizability, Hirshfield surface analysis and Fukui functions calculation were also performed. From the calculations the first order hyperpolarizability was found to be 2.3854 × 10-30 esu. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures have been calculated. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.

Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods

NASA Astrophysics Data System (ADS)

Bakkiyaraj, D.; Periandy, S.; Xavier, S.

2016-03-01

The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (200-400 nm) in ethanol phase. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure the molecule is analyzed interms of parameters like bond length, bond angle and dihedral angles predicted byB3LYP and CAM-B3LYP methods with cc-pVDZ basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non -linear optical property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts and the same is discussed in comparison with atomic charges, predicted by Mullikan and APT charge analysis. NBO analysis is carried out to picture the probable electronic transitions in the molecule.

Regional Distribution of Pulmonary Blood Volume with Dual-Energy Computed Tomography: Results in 42 Subjects.

PubMed

Felloni, Paul; Duhamel, Alain; Faivre, Jean-Baptiste; Giordano, Jessica; Khung, Suonita; Deken, Valérie; Remy, Jacques; Remy-Jardin, Martine

2017-11-01

The noninvasive approach of lung perfusion generated from dual-energy computed tomography acquisitions has entered clinical practice. The purpose of this study was to analyze the regional distribution of iodine within distal portions of the pulmonary arterial bed on dual-source, dual-energy computed tomography examinations in a cohort of subjects without cardiopulmonary pathologies. The study population included 42 patients without cardiorespiratory disease, enabling quantitative and qualitative analysis of pulmonary blood volume after administration of a 40% contrast agent. Qualitative analysis was based on visual assessment. Quantitative analysis was obtained after semiautomatic division of each lung into 18 areas. The iodine concentration did not significantly differ between the right (R) and left (L) lungs (P = .49), with a mean attenuation of 41.35 Hounsfield units (HU) and 41.14 HU, respectively. Three regional gradients of attenuation were observed between: (a) lung bases and apices (P < .001), linked to the conditions of examination (mean Δ: 6.23 in the R lung; 5.96 in the L lung); (b) posterior and anterior parts of the lung (P < .001) due to gravity (mean Δ: 11.92 in the R lung ; 15.93 in the L lung); and (c) medullary and cortical lung zones (P < .001) (mean Δ: 9.35 in the R lung ; 8.37 in the L lung). The intensity of dependent-nondependent (r = 0.42; P < .001) and corticomedullary (r = 0.58; P < .0001) gradients was correlated to the overall iodine concentration. Distribution of pulmonary blood volume is influenced by physiological gradients and scanning conditions. Copyright © 2017 The Association of University Radiologists. Published by Elsevier Inc. All rights reserved.

Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach

NASA Astrophysics Data System (ADS)

Xavier, S.; Periandy, S.; Carthigayan, K.; Sebastian, S.

2016-12-01

Vibrational spectral analysis of Diphenyl Carbonate (DPC) is carried out by using FT-IR and FT-Raman spectroscopic techniques. It is found that all vibrational modes are in the expected region. Gaussian computational calculations were performed using B3LYP method with 6-311++G (d, p) basis set. The computed geometric parameters are in good agreement with XRD data. The observation shows that the structure of the carbonate group is unsymmetrical by ∼5° due to the attachment of the two phenyl rings. The stability of the molecule arising from hyperconjugative interaction and charge delocalization are analyzed by Natural Bond Orbital (NBO) study and the results show the lone pair transition has higher stabilization energy compared to all other. The 1H and 13C NMR chemical shifts are calculated using the Gauge-Including Atomic Orbital (GIAO) method with B3LYP/6-311++G (d, p) method. The chemical shifts computed theoretically go very closer to the experimental results. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies and Molecular electrostatic potential (MEP) exhibit the high reactivity nature of the molecule. The non-linear optical property of the DPC molecule predicted theoretically found to be good candidate for NLO material. TG/DTA analysis was made and decomposition of the molecule with respect to the temperature was studied. DPC having the anthelmintic activity is docked in the Hemoglobin of Fasciola hepatica protein. The DPC has been screened to antimicrobial activity and found to exhibit antibacterial effects.

Computational investigation of the human SOD1 mutant, Cys146Arg, that directs familial amyotrophic lateral sclerosis.

PubMed

Srinivasan, E; Rajasekaran, R

2017-07-25

The genetic substitution mutation of Cys146Arg in the SOD1 protein is predominantly found in the Japanese population suffering from familial amyotrophic lateral sclerosis (FALS). A complete study of the biophysical aspects of this particular missense mutation through conformational analysis and producing free energy landscapes could provide an insight into the pathogenic mechanism of ALS disease. In this study, we utilized general molecular dynamics simulations along with computational predictions to assess the structural characterization of the protein as well as the conformational preferences of monomeric wild type and mutant SOD1. Our static analysis, accomplished through multiple programs, predicted the deleterious and destabilizing effect of mutant SOD1. Subsequently, comparative molecular dynamic studies performed on the wild type and mutant SOD1 indicated a loss in the protein conformational stability and flexibility. We observed the mutational consequences not only in local but also in long-range variations in the structural properties of the SOD1 protein. Long-range intramolecular protein interactions decrease upon mutation, resulting in less compact structures in the mutant protein rather than in the wild type, suggesting that the mutant structures are less stable than the wild type SOD1. We also presented the free energy landscape to study the collective motion of protein conformations through principal component analysis for the wild type and mutant SOD1. Overall, the study assisted in revealing the cause of the structural destabilization and protein misfolding via structural characterization, secondary structure composition and free energy landscapes. Hence, the computational framework in our study provides a valuable direction for the search for the cure against fatal FALS.

Small Molecules-Big Data.

PubMed

Császár, Attila G; Furtenbacher, Tibor; Árendás, Péter

2016-11-17

Quantum mechanics builds large-scale graphs (networks): the vertices are the discrete energy levels the quantum system possesses, and the edges are the (quantum-mechanically allowed) transitions. Parts of the complete quantum mechanical networks can be probed experimentally via high-resolution, energy-resolved spectroscopic techniques. The complete rovibronic line list information for a given molecule can only be obtained through sophisticated quantum-chemical computations. Experiments as well as computations yield what we call spectroscopic networks (SN). First-principles SNs of even small, three to five atomic molecules can be huge, qualifying for the big data description. Besides helping to interpret high-resolution spectra, the network-theoretical view offers several ideas for improving the accuracy and robustness of the increasingly important information systems containing line-by-line spectroscopic data. For example, the smallest number of measurements necessary to perform to obtain the complete list of energy levels is given by the minimum-weight spanning tree of the SN and network clustering studies may call attention to "weakest links" of a spectroscopic database. A present-day application of spectroscopic networks is within the MARVEL (Measured Active Rotational-Vibrational Energy Levels) approach, whereby the transitions information on a measured SN is turned into experimental energy levels via a weighted linear least-squares refinement. MARVEL has been used successfully for 15 molecules and allowed to validate most of the transitions measured and come up with energy levels with well-defined and realistic uncertainties. Accurate knowledge of the energy levels with computed transition intensities allows the realistic prediction of spectra under many different circumstances, e.g., for widely different temperatures. Detailed knowledge of the energy level structure of a molecule coming from a MARVEL analysis is important for a considerable number of modeling efforts in chemistry, physics, and engineering.

Gene regulatory networks: a coarse-grained, equation-free approach to multiscale computation.

PubMed

Erban, Radek; Kevrekidis, Ioannis G; Adalsteinsson, David; Elston, Timothy C

2006-02-28

We present computer-assisted methods for analyzing stochastic models of gene regulatory networks. The main idea that underlies this equation-free analysis is the design and execution of appropriately initialized short bursts of stochastic simulations; the results of these are processed to estimate coarse-grained quantities of interest, such as mesoscopic transport coefficients. In particular, using a simple model of a genetic toggle switch, we illustrate the computation of an effective free energy Phi and of a state-dependent effective diffusion coefficient D that characterize an unavailable effective Fokker-Planck equation. Additionally we illustrate the linking of equation-free techniques with continuation methods for performing a form of stochastic "bifurcation analysis"; estimation of mean switching times in the case of a bistable switch is also implemented in this equation-free context. The accuracy of our methods is tested by direct comparison with long-time stochastic simulations. This type of equation-free analysis appears to be a promising approach to computing features of the long-time, coarse-grained behavior of certain classes of complex stochastic models of gene regulatory networks, circumventing the need for long Monte Carlo simulations.

Surface accuracy analysis and mathematical modeling of deployable large aperture elastic antenna reflectors

NASA Astrophysics Data System (ADS)

Coleman, Michael J.

One class of deployable large aperture antenna consists of thin light-weight parabolic reflectors. A reflector of this type is a deployable structure that consists of an inflatable elastic membrane that is supported about its perimeter by a set of elastic tendons and is subjected to a constant hydrostatic pressure. A design may not hold the parabolic shape to within a desired tolerance due to an elastic deformation of the surface, particularly near the rim. We can compute the equilibrium configuration of the reflector system using an optimization-based solution procedure that calculates the total system energy and determines a configuration of minimum energy. Analysis of the equilibrium configuration reveals the behavior of the reflector shape under various loading conditions. The pressure, film strain energy, tendon strain energy, and gravitational energy are all considered in this analysis. The surface accuracy of the antenna reflector is measured by an RMS calculation while the reflector phase error component of the efficiency is determined by computing the power density at boresight. Our error computation methods are tailored for the faceted surface of our model and they are more accurate for this particular problem than the commonly applied Ruze Equation. Previous analytical work on parabolic antennas focused on axisymmetric geometries and loads. Symmetric equilibria are not assumed in our analysis. In addition, this dissertation contains two principle original findings: (1) the typical supporting tendon system tends to flatten a parabolic reflector near its edge. We find that surface accuracy can be significantly improved by fixing the edge of the inflated reflector to a rigid structure; (2) for large membranes assembled from flat sheets of thin material, we demonstrate that the surface accuracy of the resulting inflated membrane reflector can be improved by altering the cutting pattern of the flat components. Our findings demonstrate that the proper choice of design parameters can increase the performance of inflatable antennas, opening up new antenna applications where higher resolution and greater sensitivity are desired. These include space applications involving high data rates and high bandwidths, such as lunar surface wireless local networks and orbiting relay satellites. A light-weight inflatable antenna is also an ideal component in aerostat, airship and free balloon systems that supports communication, surveillance and remote sensing applications.

Finite element Compton tomography

NASA Astrophysics Data System (ADS)

Jannson, Tomasz; Amouzou, Pauline; Menon, Naresh; Gertsenshteyn, Michael

2007-09-01

In this paper a new approach to 3D Compton imaging is presented, based on a kind of finite element (FE) analysis. A window for X-ray incoherent scattering (or Compton scattering) attenuation coefficients is identified for breast cancer diagnosis, for hard X-ray photon energy of 100-300 keV. The point-by-point power/energy budget is computed, based on a 2D array of X-ray pencil beams, scanned vertically. The acceptable medical doses are also computed. The proposed finite element tomography (FET) can be an alternative to X-ray mammography, tomography, and tomosynthesis. In experiments, 100 keV (on average) X-ray photons are applied, and a new type of pencil beam collimation, based on a Lobster-Eye Lens (LEL), is proposed.

Full thermomechanical coupling in modelling of micropolar thermoelasticity

NASA Astrophysics Data System (ADS)

Murashkin, E. V.; Radayev, Y. N.

2018-04-01

The present paper is devoted to plane harmonic waves of displacements and microrotations propagating in fully coupled thermoelastic continua. The analysis is carried out in the framework of linear conventional thermoelastic micropolar continuum model. The reduced energy balance equation and the special form of the Helmholtz free energy are discussed. The constitutive constants providing fully coupling of equations of motion and heat conduction are considered. The dispersion equation is derived and analysed in the form bi-cubic and bi-quadratic polynoms product. The equation are analyzed by the computer algebra system Mathematica. Algebraic forms expressed by complex multivalued square and cubic radicals are obtained for wavenumbers of transverse and longitudinal waves. The exact forms of wavenumbers of a plane harmonic coupled thermoelastic waves are computed.

A continuous flow microfluidic calorimeter: 3-D numerical modeling with aqueous reactants.

PubMed

Sen, Mehmet A; Kowalski, Gregory J; Fiering, Jason; Larson, Dale

2015-03-10

A computational analysis of the reacting flow field, species diffusion and heat transfer processes with thermal boundary layer effects in a microchannel reactor with a coflow configuration was performed. Two parallel adjacent streams of aqueous reactants flow along a wide, shallow, enclosed channel in contact with a substrate, which is affixed to a temperature controlled plate. The Fluent computational fluid dynamics package solved the Navier-Stokes, mass transport and energy equations. The energy model, including the enthalpy of reaction as a nonuniform heat source, was validated by calculating the energy balance at several control volumes in the microchannel. Analysis reveals that the temperature is nearly uniform across the channel thickness, in the direction normal to the substrate surface; hence, measurements made by sensors at or near the surface are representative of the average temperature. Additionally, modeling the channel with a glass substrate and a silicone cover shows that heat transfer is predominantly due to the glass substrate. Finally, using the numerical results, we suggest that a microcalorimeter could be based on this configuration, and that temperature sensors such as optical nanohole array sensors could have sufficient spatial resolution to determine enthalpy of reaction.

A continuous flow microfluidic calorimeter: 3-D numerical modeling with aqueous reactants

PubMed Central

Sen, Mehmet A.; Kowalski, Gregory J.; Fiering, Jason; Larson, Dale

2015-01-01

A computational analysis of the reacting flow field, species diffusion and heat transfer processes with thermal boundary layer effects in a microchannel reactor with a coflow configuration was performed. Two parallel adjacent streams of aqueous reactants flow along a wide, shallow, enclosed channel in contact with a substrate, which is affixed to a temperature controlled plate. The Fluent computational fluid dynamics package solved the Navier–Stokes, mass transport and energy equations. The energy model, including the enthalpy of reaction as a nonuniform heat source, was validated by calculating the energy balance at several control volumes in the microchannel. Analysis reveals that the temperature is nearly uniform across the channel thickness, in the direction normal to the substrate surface; hence, measurements made by sensors at or near the surface are representative of the average temperature. Additionally, modeling the channel with a glass substrate and a silicone cover shows that heat transfer is predominantly due to the glass substrate. Finally, using the numerical results, we suggest that a microcalorimeter could be based on this configuration, and that temperature sensors such as optical nanohole array sensors could have sufficient spatial resolution to determine enthalpy of reaction. PMID:25937678

Numerical analysis and FORTRAN program for the computation of the turbulent wakes of turbomachinery rotor blades, isolated airfoils and cascade of airfoils. Final Report - Ph.D. Thesis Mar. 1980

NASA Technical Reports Server (NTRS)

Hah, C.; Lakshminarayana, B.

1982-01-01

Turbulent wakes of turbomachinery rotor blades, isolated airfoils, and a cascade of airfoils were investigated both numerically and experimentally. Low subsonic and incompressible wake flows were examined. A finite difference procedure was employed in the numerical analysis utilizing the continuity, momentum, and turbulence closure equations in the rotating, curvilinear, and nonorthogonal coordinate system. A nonorthogonal curvilinear coordinate system was developed to improve the accuracy and efficiency of the numerical calculation. Three turbulence models were employed to obtain closure of the governing equations. The first model was comprised to transport equations for the turbulent kinetic energy and the rate of energy dissipation, and the second and third models were comprised of equations for the rate of turbulent kinetic energy dissipation and Reynolds stresses, respectively. The second model handles the convection and diffusion terms in the Reynolds stress transport equation collectively, while the third model handles them individually. The numerical results demonstrate that the second and third models provide accurate predictions, but the computer time and memory storage can be considerably saved with the second model.

Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

NASA Astrophysics Data System (ADS)

El-Azab, Adel S.; Mary, Y. Sheena; Mary, Y. Shyma; Panicker, C. Yohannan; Abdel-Aziz, Alaa A.-M.; El-Sherbeny, Magda A.; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

2017-04-01

In this work, spectroscopic characterization of 2-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)ethyl)isoindoline-1,3-dione have been obtained with experimentally and theoretically. Complete assignments of fundamental vibrations were performed on the basis of the potential energy distribution of the vibrational modes and good agreement between the experimental and scaled wavenumbers has been achieved. Frontier molecular orbitals have been used as indicators of stability and reactivity. Intramolecular interactions have been investigated by NBO analysis. The dipole moment, linear polarizability and first and second order hyperpolarizability values were also computed. In order to determine molecule sites prone to electrophilic attacks DFT calculations of average local ionization energy (ALIE) and Fukui functions have been performed as well. Intra-molecular non-covalent interactions have been determined and analyzed by the analysis of charge density. Stability of title molecule have also been investigated from the aspect of autoxidation, by calculations of bond dissociation energies (BDE), and hydrolysis, by calculations of radial distribution functions after molecular dynamics (MD) simulations. In order to assess the biological potential of the title compound a molecular docking study towards breast cancer type 2 complex has been performed.

Pneumafil casing blower through moving reference frame (MRF) - A CFD simulation

NASA Astrophysics Data System (ADS)

Manivel, R.; Vijayanandh, R.; Babin, T.; Sriram, G.

2018-05-01

In this analysis work, the ring frame of Pneumafil casing blower of the textile mills with a power rating of 5 kW have been simulated using Computational Fluid Dynamics (CFD) code. The CFD analysis of the blower is carried out in Ansys Workbench 16.2 with Fluent using MRF solver settings. The simulation settings and boundary conditions are based on literature study and field data acquired. The main objective of this work is to reduce the energy consumption of the blower. The flow analysis indicated that the power consumption is influenced by the deflector plate orientation and deflector plate strip situated at the outlet casing of the blower. The energy losses occurred in the blower is due to the recirculation zones formed around the deflector plate strip. The deflector plate orientation is changed and optimized to reduce the energy consumption. The proposed optimized model is based on the simulation results which had relatively lesser power consumption than the existing and other cases. The energy losses in the Pneumafil casing blower are reduced through CFD analysis.

The 1943 K emission spectrum of H216O between 6600 and 7050 cm-1

NASA Astrophysics Data System (ADS)

Czinki, Eszter; Furtenbacher, Tibor; Császár, Attila G.; Eckhardt, André K.; Mellau, Georg Ch.

2018-02-01

An emission spectrum of H216O has been recorded, with Doppler-limited resolution, at 1943 K using Hot Gas Molecular Emission (HOTGAME) spectroscopy. The wavenumber range covered is 6600 to 7050 cm-1. This work reports the analysis and subsequent assignment of close to 3700 H216O transitions out of a total of more than 6700 measured peaks. The analysis is based on the Measured Active Rotational-Vibrational Energy Levels (MARVEL) energy levels of H216O determined in 2013 and emission line intensities obtained from accurate variational nuclear-motion computations. The analysis of the spectrum yields about 1300 transitions not measured previously and 23 experimentally previously unidentified rovibrational energy levels. The accuracy of the line positions and intensities used in the analysis was improved with the spectrum deconvolution software SyMath via creating a peak list corresponding to the dense emission spectrum. The extensive list of labeled transitions and the new experimental energy levels obtained are deposited in the Supplementary Material of this article as well as in the ReSpecTh (http://www.respecth.hu) information system.

Dual-Energy Computed Tomography in Cardiothoracic Vascular Imaging.

PubMed

De Santis, Domenico; Eid, Marwen; De Cecco, Carlo N; Jacobs, Brian E; Albrecht, Moritz H; Varga-Szemes, Akos; Tesche, Christian; Caruso, Damiano; Laghi, Andrea; Schoepf, Uwe Joseph

2018-07-01

Dual energy computed tomography is becoming increasingly widespread in clinical practice. It can expand on the traditional density-based data achievable with single energy computed tomography by adding novel applications to help reach a more accurate diagnosis. The implementation of this technology in cardiothoracic vascular imaging allows for improved image contrast, metal artifact reduction, generation of virtual unenhanced images, virtual calcium subtraction techniques, cardiac and pulmonary perfusion evaluation, and plaque characterization. The improved diagnostic performance afforded by dual energy computed tomography is not associated with an increased radiation dose. This review provides an overview of dual energy computed tomography cardiothoracic vascular applications. Copyright © 2018 Elsevier Inc. All rights reserved.

Analysis of reaction cross-section production in neutron induced fission reactions on uranium isotope using computer code COMPLET.

PubMed

Asres, Yihunie Hibstie; Mathuthu, Manny; Birhane, Marelgn Derso

2018-04-22

This study provides current evidence about cross-section production processes in the theoretical and experimental results of neutron induced reaction of uranium isotope on projectile energy range of 1-100 MeV in order to improve the reliability of nuclear stimulation. In such fission reactions of 235 U within nuclear reactors, much amount of energy would be released as a product that able to satisfy the needs of energy to the world wide without polluting processes as compared to other sources. The main objective of this work is to transform a related knowledge in the neutron-induced fission reactions on 235 U through describing, analyzing and interpreting the theoretical results of the cross sections obtained from computer code COMPLET by comparing with the experimental data obtained from EXFOR. The cross section value of 235 U(n,2n) 234 U, 235 U(n,3n) 233 U, 235 U(n,γ) 236 U, 235 U(n,f) are obtained using computer code COMPLET and the corresponding experimental values were browsed by EXFOR, IAEA. The theoretical results are compared with the experimental data taken from EXFOR Data Bank. Computer code COMPLET has been used for the analysis with the same set of input parameters and the graphs were plotted by the help of spreadsheet & Origin-8 software. The quantification of uncertainties stemming from both experimental data and computer code calculation plays a significant role in the final evaluated results. The calculated results for total cross sections were compared with the experimental data taken from EXFOR in the literature, and good agreement was found between the experimental and theoretical data. This comparison of the calculated data was analyzed and interpreted with tabulation and graphical descriptions, and the results were briefly discussed within the text of this research work. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Analysis and design of energy monitoring platform for smart city

NASA Astrophysics Data System (ADS)

Wang, Hong-xia

2016-09-01

The development and utilization of energy has greatly promoted the development and progress of human society. It is the basic material foundation for human survival. City running is bound to consume energy inevitably, but it also brings a lot of waste discharge. In order to speed up the process of smart city, improve the efficiency of energy saving and emission reduction work, maintain the green and livable environment, a comprehensive management platform of energy monitoring for government departments is constructed based on cloud computing technology and 3-tier architecture in this paper. It is assumed that the system will provide scientific guidance for the environment management and decision making in smart city.

The multifacet graphically contracted function method. I. Formulation and implementation

NASA Astrophysics Data System (ADS)

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.

2014-08-01

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N2n4) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

The multifacet graphically contracted function method. I. Formulation and implementation.

PubMed

Shepard, Ron; Gidofalvi, Gergely; Brozell, Scott R

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that both the energy and the gradient computation scale as O(N(2)n(4)) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N2 dissociation, cubic H8 dissociation, the symmetric dissociation of H2O, and the insertion of Be into H2. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.

Finding Tropical Cyclones on a Cloud Computing Cluster: Using Parallel Virtualization for Large-Scale Climate Simulation Analysis

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

Hasenkamp, Daren; Sim, Alexander; Wehner, Michael

Extensive computing power has been used to tackle issues such as climate changes, fusion energy, and other pressing scientific challenges. These computations produce a tremendous amount of data; however, many of the data analysis programs currently only run a single processor. In this work, we explore the possibility of using the emerging cloud computing platform to parallelize such sequential data analysis tasks. As a proof of concept, we wrap a program for analyzing trends of tropical cyclones in a set of virtual machines (VMs). This approach allows the user to keep their familiar data analysis environment in the VMs, whilemore » we provide the coordination and data transfer services to ensure the necessary input and output are directed to the desired locations. This work extensively exercises the networking capability of the cloud computing systems and has revealed a number of weaknesses in the current cloud system software. In our tests, we are able to scale the parallel data analysis job to a modest number of VMs and achieve a speedup that is comparable to running the same analysis task using MPI. However, compared to MPI based parallelization, the cloud-based approach has a number of advantages. The cloud-based approach is more flexible because the VMs can capture arbitrary software dependencies without requiring the user to rewrite their programs. The cloud-based approach is also more resilient to failure; as long as a single VM is running, it can make progress while as soon as one MPI node fails the whole analysis job fails. In short, this initial work demonstrates that a cloud computing system is a viable platform for distributed scientific data analyses traditionally conducted on dedicated supercomputing systems.« less

Multiscale geometric modeling of macromolecules I: Cartesian representation

NASA Astrophysics Data System (ADS)

Xia, Kelin; Feng, Xin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2014-01-01

This paper focuses on the geometric modeling and computational algorithm development of biomolecular structures from two data sources: Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB) in the Eulerian (or Cartesian) representation. Molecular surface (MS) contains non-smooth geometric singularities, such as cusps, tips and self-intersecting facets, which often lead to computational instabilities in molecular simulations, and violate the physical principle of surface free energy minimization. Variational multiscale surface definitions are proposed based on geometric flows and solvation analysis of biomolecular systems. Our approach leads to geometric and potential driven Laplace-Beltrami flows for biomolecular surface evolution and formation. The resulting surfaces are free of geometric singularities and minimize the total free energy of the biomolecular system. High order partial differential equation (PDE)-based nonlinear filters are employed for EMDB data processing. We show the efficacy of this approach in feature-preserving noise reduction. After the construction of protein multiresolution surfaces, we explore the analysis and characterization of surface morphology by using a variety of curvature definitions. Apart from the classical Gaussian curvature and mean curvature, maximum curvature, minimum curvature, shape index, and curvedness are also applied to macromolecular surface analysis for the first time. Our curvature analysis is uniquely coupled to the analysis of electrostatic surface potential, which is a by-product of our variational multiscale solvation models. As an expository investigation, we particularly emphasize the numerical algorithms and computational protocols for practical applications of the above multiscale geometric models. Such information may otherwise be scattered over the vast literature on this topic. Based on the curvature and electrostatic analysis from our multiresolution surfaces, we introduce a new concept, the polarized curvature, for the prediction of protein binding sites.

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Dynamic analysis using superelements for a large helicopter model

NASA Technical Reports Server (NTRS)

Patel, M. P.; Shah, L. C.

1978-01-01

Using superelements (substructures), modal and frequency response analysis was performed for a large model of the Advanced Attack Helicopter developed for the U.S. Army. Whiffletree concept was employed so that the residual structure along with the various superelements could be represented as beam-like structures for economical and accurate dynamic analysis. A very large DMAP alter to the rigid format was developed so that the modal analysis, the frequency response, and the strain energy in each component could be computed in the same run.

10 CFR 727.1 - What is the purpose and scope of this part?

Code of Federal Regulations, 2012 CFR

2012-01-01

... 727.1 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS... requirements applicable to each individual granted access to a DOE computer or to information on a DOE computer... computer used in the performance of the individual's duties during the term of that individual's employment...

10 CFR 727.1 - What is the purpose and scope of this part?

Code of Federal Regulations, 2014 CFR

2014-01-01

... 727.1 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS... requirements applicable to each individual granted access to a DOE computer or to information on a DOE computer... computer used in the performance of the individual's duties during the term of that individual's employment...

10 CFR 727.1 - What is the purpose and scope of this part?

Code of Federal Regulations, 2013 CFR

2013-01-01

... 727.1 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS... requirements applicable to each individual granted access to a DOE computer or to information on a DOE computer... computer used in the performance of the individual's duties during the term of that individual's employment...

10 CFR 727.1 - What is the purpose and scope of this part?

Code of Federal Regulations, 2011 CFR

2011-01-01

... 727.1 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS... requirements applicable to each individual granted access to a DOE computer or to information on a DOE computer... computer used in the performance of the individual's duties during the term of that individual's employment...

10 CFR 727.1 - What is the purpose and scope of this part?

Code of Federal Regulations, 2010 CFR

2010-01-01

... 727.1 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS... requirements applicable to each individual granted access to a DOE computer or to information on a DOE computer... computer used in the performance of the individual's duties during the term of that individual's employment...

Study of fuel cell on-site, integrated energy systems in residential/commercial applications

NASA Technical Reports Server (NTRS)

Wakefield, R. A.; Karamchetty, S.; Rand, R. H.; Ku, W. S.; Tekumalla, V.

1980-01-01

Three building applications were selected for a detailed study: a low rise apartment building; a retail store, and a hospital. Building design data were then specified for each application, based on the design and construction of typical, actual buildings. Finally, a computerized building loads analysis program was used to estimate hourly end use load profiles for each building. Conventional and fuel cell based energy systems were designed and simulated for each building in each location. Based on the results of a computer simulation of each energy system, levelized annual costs and annual energy consumptions were calculated for all systems.

Power flow in normal human voice production

NASA Astrophysics Data System (ADS)

Krane, Michael

2016-11-01

The principal mechanisms of energy utilization in voicing are quantified using a simplified model, in order to better define voice efficiency. A control volume analysis of energy utilization in phonation is presented to identify the energy transfer mechanisms in terms of their function. Conversion of subglottal airstream potential energy into useful work done (vocal fold vibration, flow work, sound radiation), and into heat (sound radiation absorbed by the lungs, glottal jet dissipation) are described. An approximate numerical model is used to compute the contributions of each of these mechanisms, as a function of subglottal pressure, for normal phonation. Acknowledge support of NIH Grant 2R01DC005642-10A1.

A clustering approach for the analysis of solar energy yields: A case study for concentrating solar thermal power plants

NASA Astrophysics Data System (ADS)

Peruchena, Carlos M. Fernández; García-Barberena, Javier; Guisado, María Vicenta; Gastón, Martín

2016-05-01

The design of Concentrating Solar Thermal Power (CSTP) systems requires a detailed knowledge of the dynamic behavior of the meteorology at the site of interest. Meteorological series are often condensed into one representative year with the aim of data volume reduction and speeding-up of energy system simulations, defined as Typical Meteorological Year (TMY). This approach seems to be appropriate for rather detailed simulations of a specific plant; however, in previous stages of the design of a power plant, especially during the optimization of the large number of plant parameters before a final design is reached, a huge number of simulations are needed. Even with today's technology, the computational effort to simulate solar energy system performance with one year of data at high frequency (as 1-min) may become colossal if a multivariable optimization has to be performed. This work presents a simple and efficient methodology for selecting number of individual days able to represent the electrical production of the plant throughout the complete year. To achieve this objective, a new procedure for determining a reduced set of typical weather data in order to evaluate the long-term performance of a solar energy system is proposed. The proposed methodology is based on cluster analysis and permits to drastically reduce computational effort related to the calculation of a CSTP plant energy yield by simulating a reduced number of days from a high frequency TMY.

Structure of zirconium-93 and zirconium-91 as shown by the reactions Zr-92(d,p)Zr-93 and Zr-92(d,t)Zr-91

NASA Technical Reports Server (NTRS)

Baron, N.; Leonard, R. F.; Stewart, W. M.; Fink, C. L.; Christensen, P. R.; Nickles, J.; Thorsteinsen, T. F.

1972-01-01

Deuterons of 13-MeV incident energy were scattered from Zr-92(d,p)Zr-93. The Zr-92(d,p)Zr-93 data analysis resulted in the location of 47 levels up to an excitation energy of 4.84 MeV, and the spins of 43 of these levels were identified. Essentially all the strength of the 2d5/2, 3s1/2, 2d3/2, and 1g7/2 shells was observed; and the excitation energy of their centroids was computed to be 0.00, 1.21, 2.23, and 2.37 MeV, respectively. Also, 43 percent of the 1h11/2 strength, 21 percent of the 2f7/2 strength, and 3 percent of the 3p3/2 strength were observed. In addition, the Zr-92(d,t)Zr-91 data analysis resulted in the location of 26 levels up to an excitation energy of 4.01 MeV, and the spins of 21 of these levels were identified. Most of the expected strength of the 2d5/2 and 1g9/2 shells was obtained, and the excitation energy of their centroids was computed to be 0.31 and 3.19 MeV, respectively. In addition, six l=1 states are populated belonging to either the 2p1/2 or 2p3/2 shells.

Analysis of Transition-Sensitized Turbulent Transport Equations

NASA Technical Reports Server (NTRS)

Rumsey, Christopher L.; Thacker, William D.; Gatski, Thomas B.; Grosch, Chester E,

2005-01-01

The dynamics of an ensemble of linear disturbances in boundary-layer flows at various Reynolds numbers is studied through an analysis of the transport equations for the mean disturbance kinetic energy and energy dissipation rate. Effects of adverse and favorable pressure-gradients on the disturbance dynamics are also included in the analysis Unlike the fully turbulent regime where nonlinear phase scrambling of the fluctuations affects the flow field even in proximity to the wall, the early stage transition regime fluctuations studied here are influenced cross the boundary layer by the solid boundary. The dominating dynamics in the disturbance kinetic energy and dissipation rate equations are described. These results are then used to formulate transition-sensitized turbulent transport equations, which are solved in a two-step process and applied to zero-pressure-gradient flow over a flat plate. Computed results are in good agreement with experimental data.

Energy loss analysis of an integrated space power distribution system

NASA Technical Reports Server (NTRS)

Kankam, M. D.; Ribeiro, P. F.

1992-01-01

The results of studies related to conceptual topologies of an integrated utility-like space power system are described. The system topologies are comparatively analyzed by considering their transmission energy losses as functions of mainly distribution voltage level and load composition. The analysis is expedited by use of a Distribution System Analysis and Simulation (DSAS) software. This recently developed computer program by the Electric Power Research Institute (EPRI) uses improved load models to solve the power flow within the system. However, present shortcomings of the software with regard to space applications, and incompletely defined characteristics of a space power system make the results applicable to only the fundamental trends of energy losses of the topologies studied. Accountability, such as included, for the effects of the various parameters on the system performance can constitute part of a planning tool for a space power distribution system.

Parametric distribution approach for flow availability in small hydro potential analysis

NASA Astrophysics Data System (ADS)

Abdullah, Samizee; Basri, Mohd Juhari Mat; Jamaluddin, Zahrul Zamri; Azrulhisham, Engku Ahmad; Othman, Jamel

2016-10-01

Small hydro system is one of the important sources of renewable energy and it has been recognized worldwide as clean energy sources. Small hydropower generation system uses the potential energy in flowing water to produce electricity is often questionable due to inconsistent and intermittent of power generated. Potential analysis of small hydro system which is mainly dependent on the availability of water requires the knowledge of water flow or stream flow distribution. This paper presented the possibility of applying Pearson system for stream flow availability distribution approximation in the small hydro system. By considering the stochastic nature of stream flow, the Pearson parametric distribution approximation was computed based on the significant characteristic of Pearson system applying direct correlation between the first four statistical moments of the distribution. The advantage of applying various statistical moments in small hydro potential analysis will have the ability to analyze the variation shapes of stream flow distribution.

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

Evaluation of SNS Beamline Shielding Configurations using MCNPX Accelerated by ADVANTG

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

Risner, Joel M; Johnson, Seth R.; Remec, Igor

2015-01-01

Shielding analyses for the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory pose significant computational challenges, including highly anisotropic high-energy sources, a combination of deep penetration shielding and an unshielded beamline, and a desire to obtain well-converged nearly global solutions for mapping of predicted radiation fields. The majority of these analyses have been performed using MCNPX with manually generated variance reduction parameters (source biasing and cell-based splitting and Russian roulette) that were largely based on the analyst's insight into the problem specifics. Development of the variance reduction parameters required extensive analyst time, and was often tailored to specific portionsmore » of the model phase space. We previously applied a developmental version of the ADVANTG code to an SNS beamline study to perform a hybrid deterministic/Monte Carlo analysis and showed that we could obtain nearly global Monte Carlo solutions with essentially uniform relative errors for mesh tallies that cover extensive portions of the model with typical voxel spacing of a few centimeters. The use of weight window maps and consistent biased sources produced using the FW-CADIS methodology in ADVANTG allowed us to obtain these solutions using substantially less computer time than the previous cell-based splitting approach. While those results were promising, the process of using the developmental version of ADVANTG was somewhat laborious, requiring user-developed Python scripts to drive much of the analysis sequence. In addition, limitations imposed by the size of weight-window files in MCNPX necessitated the use of relatively coarse spatial and energy discretization for the deterministic Denovo calculations that we used to generate the variance reduction parameters. We recently applied the production version of ADVANTG to this beamline analysis, which substantially streamlined the analysis process. We also tested importance function collapsing (in space and energy) capabilities in ADVANTG. These changes, along with the support for parallel Denovo calculations using the current version of ADVANTG, give us the capability to improve the fidelity of the deterministic portion of the hybrid analysis sequence, obtain improved weight-window maps, and reduce both the analyst and computational time required for the analysis process.« less

Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.

PubMed

Sert, Yusuf; Miroslaw, Barbara; Çırak, Çağrı; Doğan, Hatice; Szulczyk, Daniel; Struga, Marta

2014-07-15

In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Recovery Act - CAREER: Sustainable Silicon -- Energy-Efficient VLSI Interconnect for Extreme-Scale Computing

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

Chiang, Patrick

2014-01-31

The research goal of this CAREER proposal is to develop energy-efficient, VLSI interconnect circuits and systems that will facilitate future massively-parallel, high-performance computing. Extreme-scale computing will exhibit massive parallelism on multiple vertical levels, from thou­ sands of computational units on a single processor to thousands of processors in a single data center. Unfortunately, the energy required to communicate between these units at every level (on­ chip, off-chip, off-rack) will be the critical limitation to energy efficiency. Therefore, the PI's career goal is to become a leading researcher in the design of energy-efficient VLSI interconnect for future computing systems.

Energy Use and Power Levels in New Monitors and Personal Computers

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

Roberson, Judy A.; Homan, Gregory K.; Mahajan, Akshay

2002-07-23

Our research was conducted in support of the EPA ENERGY STAR Office Equipment program, whose goal is to reduce the amount of electricity consumed by office equipment in the U.S. The most energy-efficient models in each office equipment category are eligible for the ENERGY STAR label, which consumers can use to identify and select efficient products. As the efficiency of each category improves over time, the ENERGY STAR criteria need to be revised accordingly. The purpose of this study was to provide reliable data on the energy consumption of the newest personal computers and monitors that the EPA can usemore » to evaluate revisions to current ENERGY STAR criteria as well as to improve the accuracy of ENERGY STAR program savings estimates. We report the results of measuring the power consumption and power management capabilities of a sample of new monitors and computers. These results will be used to improve estimates of program energy savings and carbon emission reductions, and to inform rev isions of the ENERGY STAR criteria for these products. Our sample consists of 35 monitors and 26 computers manufactured between July 2000 and October 2001; it includes cathode ray tube (CRT) and liquid crystal display (LCD) monitors, Macintosh and Intel-architecture computers, desktop and laptop computers, and integrated computer systems, in which power consumption of the computer and monitor cannot be measured separately. For each machine we measured power consumption when off, on, and in each low-power level. We identify trends in and opportunities to reduce power consumption in new personal computers and monitors. Our results include a trend among monitor manufacturers to provide a single very low low-power level, well below the current ENERGY STAR criteria for sleep power consumption. These very low sleep power results mean that energy consumed when monitors are off or in active use has become more important in terms of contribution to the overall unit energy consumption (UEC). Cur rent ENERGY STAR monitor and computer criteria do not specify off or on power, but our results suggest opportunities for saving energy in these modes. Also, significant differences between CRT and LCD technology, and between field-measured and manufacturer-reported power levels reveal the need for standard methods and metrics for measuring and comparing monitor power consumption.« less

Analysis, approximation, and computation of a coupled solid/fluid temperature control problem

NASA Technical Reports Server (NTRS)

Gunzburger, Max D.; Lee, Hyung C.

1993-01-01

An optimization problem is formulated motivated by the desire to remove temperature peaks, i.e., 'hot spots', along the bounding surfaces of containers of fluid flows. The heat equation of the solid container is coupled to the energy equations for the fluid. Heat sources can be located in the solid body, the fluid, or both. Control is effected by adjustments to the temperature of the fluid at the inflow boundary. Both mathematical analyses and computational experiments are given.

Combinatorial pattern discovery approach for the folding trajectory analysis of a beta-hairpin.

PubMed

Parida, Laxmi; Zhou, Ruhong

2005-06-01

The study of protein folding mechanisms continues to be one of the most challenging problems in computational biology. Currently, the protein folding mechanism is often characterized by calculating the free energy landscape versus various reaction coordinates, such as the fraction of native contacts, the radius of gyration, RMSD from the native structure, and so on. In this paper, we present a combinatorial pattern discovery approach toward understanding the global state changes during the folding process. This is a first step toward an unsupervised (and perhaps eventually automated) approach toward identification of global states. The approach is based on computing biclusters (or patterned clusters)-each cluster is a combination of various reaction coordinates, and its signature pattern facilitates the computation of the Z-score for the cluster. For this discovery process, we present an algorithm of time complexity c in RO((N + nm) log n), where N is the size of the output patterns and (n x m) is the size of the input with n time frames and m reaction coordinates. To date, this is the best time complexity for this problem. We next apply this to a beta-hairpin folding trajectory and demonstrate that this approach extracts crucial information about protein folding intermediate states and mechanism. We make three observations about the approach: (1) The method recovers states previously obtained by visually analyzing free energy surfaces. (2) It also succeeds in extracting meaningful patterns and structures that had been overlooked in previous works, which provides a better understanding of the folding mechanism of the beta-hairpin. These new patterns also interconnect various states in existing free energy surfaces versus different reaction coordinates. (3) The approach does not require calculating the free energy values, yet it offers an analysis comparable to, and sometimes better than, the methods that use free energy landscapes, thus validating the choice of reaction coordinates. (An abstract version of this work was presented at the 2005 Asia Pacific Bioinformatics Conference [1].).

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

PubMed

Lee, Mi Kyung; Coker, David F

2016-08-18

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

Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.

PubMed

Husain, Viqar; Qureshi, Babar

2016-02-12

The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.

A Numerical and Experimental Investigation of an Innovative and Efficient Energy Release/Storage System

DTIC Science & Technology

1991-12-30

series of investigations that have been carried out for the application of a packed bed (with encapsulated phase change material-PCM) as an energy storage...The condensing flow of a single vapor through a porous medium, on the other hand, received relatively little attention (Nilson and Montoya , 1980...analysis that does not seem to be feasible even %kith the most advanced computational facilities. The fundamentals of the application of this technique

The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: towards a computationally efficient analysis without informative priors

NASA Astrophysics Data System (ADS)

Pellejero-Ibanez, Marcos; Chuang, Chia-Hsun; Rubiño-Martín, J. A.; Cuesta, Antonio J.; Wang, Yuting; Zhao, Gongbo; Ross, Ashley J.; Rodríguez-Torres, Sergio; Prada, Francisco; Slosar, Anže; Vazquez, Jose A.; Alam, Shadab; Beutler, Florian; Eisenstein, Daniel J.; Gil-Marín, Héctor; Grieb, Jan Niklas; Ho, Shirley; Kitaura, Francisco-Shu; Percival, Will J.; Rossi, Graziano; Salazar-Albornoz, Salvador; Samushia, Lado; Sánchez, Ariel G.; Satpathy, Siddharth; Seo, Hee-Jong; Tinker, Jeremy L.; Tojeiro, Rita; Vargas-Magaña, Mariana; Brownstein, Joel R.; Nichol, Robert C.; Olmstead, Matthew D.

2017-07-01

We develop a new computationally efficient methodology called double-probe analysis with the aim of minimizing informative priors (those coming from extra probes) in the estimation of cosmological parameters. Using our new methodology, we extract the dark energy model-independent cosmological constraints from the joint data sets of the Baryon Oscillation Spectroscopic Survey (BOSS) galaxy sample and Planck cosmic microwave background (CMB) measurements. We measure the mean values and covariance matrix of {R, la, Ωbh2, ns, log(As), Ωk, H(z), DA(z), f(z)σ8(z)}, which give an efficient summary of the Planck data and two-point statistics from the BOSS galaxy sample. The CMB shift parameters are R=√{Ω _m H_0^2} r(z_*) and la = πr(z*)/rs(z*), where z* is the redshift at the last scattering surface, and r(z*) and rs(z*) denote our comoving distance to the z* and sound horizon at z*, respectively; Ωb is the baryon fraction at z = 0. This approximate methodology guarantees that we will not need to put informative priors on the cosmological parameters that galaxy clustering is unable to constrain, I.e. Ωbh2 and ns. The main advantage is that the computational time required for extracting these parameters is decreased by a factor of 60 with respect to exact full-likelihood analyses. The results obtained show no tension with the flat Λ cold dark matter (ΛCDM) cosmological paradigm. By comparing with the full-likelihood exact analysis with fixed dark energy models, on one hand we demonstrate that the double-probe method provides robust cosmological parameter constraints that can be conveniently used to study dark energy models, and on the other hand we provide a reliable set of measurements assuming dark energy models to be used, for example, in distance estimations. We extend our study to measure the sum of the neutrino mass using different methodologies, including double-probe analysis (introduced in this study), full-likelihood analysis and single-probe analysis. From full-likelihood analysis, we obtain Σmν < 0.12 (68 per cent), assuming ΛCDM and Σmν < 0.20 (68 per cent) assuming owCDM. We also find that there is degeneracy between observational systematics and neutrino masses, which suggests that one should take great care when estimating these parameters in the case of not having control over the systematics of a given sample.

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.

A computational study of anion-modulated cation-π interactions.

PubMed

Carrazana-García, Jorge A; Rodríguez-Otero, Jesús; Cabaleiro-Lago, Enrique M

2012-05-24

The interaction of anions with cation-π complexes formed by the guanidinium cation and benzene was thoroughly studied by means of computational methods. Potential energy surface scans were performed in order to evaluate the effect of the anion coming closer to the cation-π pair. Several structures of guanidinium-benzene complexes and anion approaching directions were examined. Supermolecule calculations were performed on ternary complexes formed by guanidinium, benzene, and one anion and the interaction energy was decomposed into its different two- and three-body contributions. The interaction energies were further dissected into their electrostatic, exchange, repulsion, polarization and dispersion contributions by means of local molecular orbital energy decomposition analysis. The results confirm that, besides the electrostatic cation-anion attraction, the effect of the anion over the cation-π interaction is mainly due to polarization and can be rationalized following the changes in the anion-π and the nonadditive (three-body) terms of the interaction. When the cation and the anion are on the same side of the π system, the three-body interaction is anticooperative, but when the anion and the cation are on opposite sides of the π system, the three-body interaction is cooperative. As far as we know, this is the first study where this kind of analysis is carried out with a structured cation as guanidinium with a significant biological interest.

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

Energy intensity of computer manufacturing: hybrid assessment combining process and economic input-output methods.

PubMed

Williams, Eric

2004-11-15

The total energy and fossil fuels used in producing a desktop computer with 17-in. CRT monitor are estimated at 6400 megajoules (MJ) and 260 kg, respectively. This indicates that computer manufacturing is energy intensive: the ratio of fossil fuel use to product weight is 11, an order of magnitude larger than the factor of 1-2 for many other manufactured goods. This high energy intensity of manufacturing, combined with rapid turnover in computers, results in an annual life cycle energy burden that is surprisingly high: about 2600 MJ per year, 1.3 times that of a refrigerator. In contrast with many home appliances, life cycle energy use of a computer is dominated by production (81%) as opposed to operation (19%). Extension of usable lifespan (e.g. by reselling or upgrading) is thus a promising approach to mitigating energy impacts as well as other environmental burdens associated with manufacturing and disposal.

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

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

Nakata, Hiroya, E-mail: nakata.h.ab@m.titech.ac.jp; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198; Japan Society for the Promotion of Science, Kojimachi Business Center Building, 5-3-1 Kojimachi, Chiyoda-ku, Tokyo 102-0083

2015-03-28

Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluatedmore » for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in S{sub N}2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.« less

Quantitative Comparison of Virtual Monochromatic Images of Dual Energy Computed Tomography Systems: Beam Hardening Artifact Correction and Variance in Computed Tomography Numbers: A Phantom Study.

PubMed

Wu, Rongli; Watanabe, Yoshiyuki; Satoh, Kazuhiko; Liao, Yen-Peng; Takahashi, Hiroto; Tanaka, Hisashi; Tomiyama, Noriyuki

2018-05-21

The aim of this study was to quantitatively compare the reduction in beam hardening artifact (BHA) and variance in computed tomography (CT) numbers of virtual monochromatic energy (VME) images obtained with 3 dual-energy computed tomography (DECT) systems at a given radiation dose. Five different iodine concentrations were scanned using dual-energy and single-energy (120 kVp) modes. The BHA and CT number variance were evaluated. For higher iodine concentrations, 40 and 80 mgI/mL, BHA on VME imaging was significantly decreased when the energy was higher than 50 keV (P = 0.003) and 60 keV (P < 0.001) for GE, higher than 80 keV (P < 0.001) and 70 keV (P = 0.002) for Siemens, and higher than 40 keV (P < 0.001) and 60 keV (P < 0.001) for Toshiba, compared with single-energy CT imaging. Virtual monochromatic energy imaging can decrease BHA and improve CT number accuracy in different dual-energy computed tomography systems, depending on energy levels and iodine concentrations.

Computation of backwater and discharge at width constrictions of heavily vegetated flood plains

USGS Publications Warehouse

Schneider, V.R.; Board, J.W.; Colson, B.E.; Lee, F.N.; Druffel, Leroy

1977-01-01

The U.S. Geological Survey, cooperated with the Federal Highway Administration and the State Highway Departments of Mississippi, Alabama, and Louisiana, to develop a proposed method for computing backwater and discharge at width constrictions of heavily vegetated flood plains. Data were collected at 20 single opening sites for 31 floods. Flood-plain width varied from 4 to 14 times the bridge opening width. The recurrence intervals of peak discharge ranged from a 2-year flood to greater than a 100-year flood, with a median interval of 6 years. Measured backwater ranged from 0.39 to 3.16 feet. Backwater computed by the present standard Geological Survey method averaged 29 percent less than the measured, and that computed by the currently used Federal Highway Administration method averaged 47 percent less than the measured. Discharge computed by the Survey method averaged 21 percent more then the measured. Analysis of data showed that the flood-plain widths and the Manning 's roughness coefficient are larger than those used to develop the standard methods. A method to more accurately compute backwater and discharge was developed. The difference between the contracted and natural water-surface profiles computed using standard step-backwater procedures is defined as backwater. The energy loss terms in the step-backwater procedure are computed as the product of the geometric mean of the energy slopes and the flow distance in the reach was derived from potential flow theory. The mean error was 1 percent when using the proposed method for computing backwater and 3 percent for computing discharge. (Woodard-USGS)

Performance of the Sleep-Mode Mechanism of the New IEEE 802.16m Proposal for Correlated Downlink Traffic

NASA Astrophysics Data System (ADS)

de Turck, Koen; de Vuyst, Stijn; Fiems, Dieter; Wittevrongel, Sabine; Bruneel, Herwig

There is a considerable interest nowadays in making wireless telecommunication more energy-efficient. The sleep-mode mechanism in WiMAX (IEEE 802.16e) is one of such energy saving measures. Recently, Samsung proposed some modifications on the sleep-mode mechanism, scheduled to appear in the forthcoming IEEE 802.16m standard, aimed at minimizing the signaling overhead. In this work, we present a performance analysis of this proposal and clarify the differences with the standard mechanism included in IEEE 802.16e. We also propose some special algorithms aimed at reducing the computational complexity of the analysis.

Bone Mass in Boys with Autism Spectrum Disorder

ERIC Educational Resources Information Center

Calarge, Chadi A.; Schlechte, Janet A.

2017-01-01

To examine bone mass in children and adolescents with autism spectrum disorders (ASD). Risperidone-treated 5 to 17 year-old males underwent anthropometric and bone measurements, using dual-energy X-ray absorptiometry and peripheral quantitative computed tomography. Multivariable linear regression analysis models examined whether skeletal outcomes…

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

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less

Description of the testing process for the Automated Residential Energy Standard (ARES) in support of proposed interim energy conservation voluntary performance standards for new non-federal residential buildings: Volume 5

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

NONE

In this report, the scope of the tests, the method of analysis, the results, and the conclusions are discussed. The first test indicated that the requirements generated by the Standard procedures and formulae appear to yield reasonable results, although some of the cost data provided as defaults in the Standard should be reevaluated. The second test provided experience that was useful in modifying the points compliance format, but did not uncover any procedural issues that would lead to unreasonable results. These conclusions are based on analysis using the Automated Residential Energy Standard (ARES) computer program, developed to simplify the processmore » of standards generation.« less

Numerical prediction of the energy efficiency of the three-dimensional fish school using the discretized Adomian decomposition method

NASA Astrophysics Data System (ADS)

Lin, Yinwei

2018-06-01

A three-dimensional modeling of fish school performed by a modified Adomian decomposition method (ADM) discretized by the finite difference method is proposed. To our knowledge, few studies of the fish school are documented due to expensive cost of numerical computing and tedious three-dimensional data analysis. Here, we propose a simple model replied on the Adomian decomposition method to estimate the efficiency of energy saving of the flow motion of the fish school. First, the analytic solutions of Navier-Stokes equations are used for numerical validation. The influences of the distance between the side-by-side two fishes are studied on the energy efficiency of the fish school. In addition, the complete error analysis for this method is presented.

Scalar-fluid interacting dark energy: Cosmological dynamics beyond the exponential potential

NASA Astrophysics Data System (ADS)

Dutta, Jibitesh; Khyllep, Wompherdeiki; Tamanini, Nicola

2017-01-01

We extend the dynamical systems analysis of scalar-fluid interacting dark energy models performed in C. G. Boehmer et al., Phys. Rev. D 91, 123002 (2015), 10.1103/PhysRevD.91.123002 by considering scalar field potentials beyond the exponential type. The properties and stability of critical points are examined using a combination of linear analysis, computational methods and advanced mathematical techniques, such as center manifold theory. We show that the interesting results obtained with an exponential potential can generally be recovered also for more complicated scalar field potentials. In particular, employing power law and hyperbolic potentials as examples, we find late time accelerated attractors, transitions from dark matter to dark energy domination with specific distinguishing features, and accelerated scaling solutions capable of solving the cosmic coincidence problem.

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

Active Flash: Out-of-core Data Analytics on Flash Storage

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

Boboila, Simona; Kim, Youngjae; Vazhkudai, Sudharshan S

2012-01-01

Next generation science will increasingly come to rely on the ability to perform efficient, on-the-fly analytics of data generated by high-performance computing (HPC) simulations, modeling complex physical phenomena. Scientific computing workflows are stymied by the traditional chaining of simulation and data analysis, creating multiple rounds of redundant reads and writes to the storage system, which grows in cost with the ever-increasing gap between compute and storage speeds in HPC clusters. Recent HPC acquisitions have introduced compute node-local flash storage as a means to alleviate this I/O bottleneck. We propose a novel approach, Active Flash, to expedite data analysis pipelines bymore » migrating to the location of the data, the flash device itself. We argue that Active Flash has the potential to enable true out-of-core data analytics by freeing up both the compute core and the associated main memory. By performing analysis locally, dependence on limited bandwidth to a central storage system is reduced, while allowing this analysis to proceed in parallel with the main application. In addition, offloading work from the host to the more power-efficient controller reduces peak system power usage, which is already in the megawatt range and poses a major barrier to HPC system scalability. We propose an architecture for Active Flash, explore energy and performance trade-offs in moving computation from host to storage, demonstrate the ability of appropriate embedded controllers to perform data analysis and reduction tasks at speeds sufficient for this application, and present a simulation study of Active Flash scheduling policies. These results show the viability of the Active Flash model, and its capability to potentially have a transformative impact on scientific data analysis.« less

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study

NASA Astrophysics Data System (ADS)

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-01

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

PubMed

Gharabaghi, Masumeh; Shahbazian, Shant

2017-04-21

The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

Continuum Approaches to Understanding Ion and Peptide Interactions with the Membrane

PubMed Central

Latorraca, Naomi R.; Callenberg, Keith M.; Boyle, Jon P.; Grabe, Michael

2014-01-01

Experimental and computational studies have shown that cellular membranes deform to stabilize the inclusion of transmembrane (TM) proteins harboring charge. Recent analysis suggests that membrane bending helps to expose charged and polar residues to the aqueous environment and polar head groups. We previously used elasticity theory to identify membrane distortions that minimize the insertion of charged TM peptides into the membrane. Here, we extend our work by showing that it also provides a novel, computationally efficient method for exploring the energetics of ion and small peptide penetration into membranes. First, we show that the continuum method accurately reproduces energy profiles and membrane shapes generated from molecular simulations of bare ion permeation at a fraction of the computational cost. Next, we demonstrate that the dependence of the ion insertion energy on the membrane thickness arises primarily from the elastic properties of the membrane. Moreover, the continuum model readily provides a free energy decomposition into components not easily determined from molecular dynamics. Finally, we show that the energetics of membrane deformation strongly depend on membrane patch size both for ions and peptides. This dependence is particularly strong for peptides based on simulations of a known amphipathic, membrane binding peptide from the human pathogen Toxoplasma gondii. In total, we address shortcomings and advantages that arise from using a variety of computational methods in distinct biological contexts. PMID:24652510

Atomistic models for free energy evaluation of drug binding to membrane proteins.

PubMed

Durdagi, S; Zhao, C; Cuervo, J E; Noskov, S Y

2011-01-01

The binding of various molecules to integral membrane proteins with optimal affinity and specificity is central to normal function of cell. While membrane proteins represent about one third of the whole cell proteome, they are a majority of common drug targets. The quest for the development of computational models capable of accurate evaluation of binding affinities, decomposition of the binding into its principal components and thus mapping molecular mechanisms of binding remains one of the main goals of modern computational biophysics and related drug development. The primary scope of this review will be on the recent extension of computational methods for the study of drug binding to membrane proteins. Several examples of such applications will be provided ranging from secondary transporters to voltage gated channels. In this mini-review, we will provide a short summary on the breadth of different methods for binding affinity evaluation. These methods include molecular docking with docking scoring functions, molecular dynamics (MD) simulations combined with post-processing analysis using Molecular Mechanics/Poisson Boltzmann (Generalized Born) Surface Area (MM/PB(GB)SA), as well as direct evaluation of free energies from Free Energy Perturbation (FEP) with constraining schemes, and Potential of Mean Force (PMF) computations. We will compare advantages and shortcomings of popular techniques and provide discussion on the integrative strategies for drug development aimed at targeting membrane proteins.

Computational simulation of composite structures with and without damage. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Wilt, Thomas F.

1994-01-01

A methodology is described which uses finite element analysis of various laminates to computationally simulate the effects of delamination damage initiation and growth on the structural behavior of laminated composite structures. The delamination area is expanded according to a set pattern. As the delamination area increases, how the structural response of the laminate changes with respect to buckling and strain energy release rate are investigated. Rules are presented for laminates of different configurations, materials and thickness. These results demonstrate that computational simulation methods can provide alternate methods to investigate the complex delamination damage mechanisms found in composite structures.

A computational study of the TiO2 molecule

NASA Technical Reports Server (NTRS)

Ramana, M. V.; Phillips, D. H.

1988-01-01

A computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule has been carried out. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. The ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency nu1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.

The application of simulation modeling to the cost and performance ranking of solar thermal power plants

NASA Technical Reports Server (NTRS)

Rosenberg, L. S.; Revere, W. R.; Selcuk, M. K.

1981-01-01

Small solar thermal power systems (up to 10 MWe in size) were tested. The solar thermal power plant ranking study was performed to aid in experiment activity and support decisions for the selection of the most appropriate technological approach. The cost and performance were determined for insolation conditions by utilizing the Solar Energy Simulation computer code (SESII). This model optimizes the size of the collector field and energy storage subsystem for given engine generator and energy transport characteristics. The development of the simulation tool, its operation, and the results achieved from the analysis are discussed.

Analysis of Crushing Response of Composite Crashworthy Structures

NASA Astrophysics Data System (ADS)

David, Matthew; Johnson, Alastair F.; Voggenreiter, H.

2013-10-01

The paper describes quasi-static and dynamic tests to characterise the energy absorption properties of polymer composite crash energy absorbing segment elements under axial loads. Detailed computer tomography scans of failed specimens are used to identify local compression crush failure mechanisms at the crush front. The varied crushing morphology between the compression strain rates identified in this paper is observed to be due to the differences in the response modes and mechanical properties of the strain dependent epoxy matrix. The importance of understanding the role of strain rate effects in composite crash energy absorbing structures is highlighted in this paper.

The internal gravity wave spectrum in two high-resolution global ocean models

NASA Astrophysics Data System (ADS)

Arbic, B. K.; Ansong, J. K.; Buijsman, M. C.; Kunze, E. L.; Menemenlis, D.; Müller, M.; Richman, J. G.; Savage, A.; Shriver, J. F.; Wallcraft, A. J.; Zamudio, L.

2016-02-01

We examine the internal gravity wave (IGW) spectrum in two sets of high-resolution global ocean simulations that are forced concurrently by atmospheric fields and the astronomical tidal potential. We analyze global 1/12th and 1/25th degree HYCOM simulations, and global 1/12th, 1/24th, and 1/48th degree simulations of the MITgcm. We are motivated by the central role that IGWs play in ocean mixing, by operational considerations of the US Navy, which runs HYCOM as an ocean forecast model, and by the impact of the IGW continuum on the sea surface height (SSH) measurements that will be taken by the planned NASA/CNES SWOT wide-swath altimeter mission. We (1) compute the IGW horizontal wavenumber-frequency spectrum of kinetic energy, and interpret the results with linear dispersion relations computed from the IGW Sturm-Liouville problem, (2) compute and similarly interpret nonlinear spectral kinetic energy transfers in the IGW band, (3) compute and similarly interpret IGW contributions to SSH variance, (4) perform comparisons of modeled IGW kinetic energy frequency spectra with moored current meter observations, and (5) perform comparisons of modeled IGW kinetic energy vertical wavenumber-frequency spectra with moored observations. This presentation builds upon our work in Muller et al. (2015, GRL), who performed tasks (1), (2), and (4) in 1/12th and 1/25th degree HYCOM simulations, for one region of the North Pacific. New for this presentation are tasks (3) and (5), the inclusion of MITgcm solutions, and the analysis of additional ocean regions.

10 CFR 727.5 - What acknowledgment and consent is required for access to information on DOE computers?

Code of Federal Regulations, 2013 CFR

2013-01-01

... information on DOE computers? 727.5 Section 727.5 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.5 What acknowledgment and consent is required for access to information on DOE computers? An individual may not be granted access to information on a DOE...

10 CFR 727.5 - What acknowledgment and consent is required for access to information on DOE computers?

Code of Federal Regulations, 2012 CFR

2012-01-01

... information on DOE computers? 727.5 Section 727.5 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.5 What acknowledgment and consent is required for access to information on DOE computers? An individual may not be granted access to information on a DOE...

10 CFR 727.5 - What acknowledgment and consent is required for access to information on DOE computers?

Code of Federal Regulations, 2014 CFR

2014-01-01

... information on DOE computers? 727.5 Section 727.5 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.5 What acknowledgment and consent is required for access to information on DOE computers? An individual may not be granted access to information on a DOE...

10 CFR 727.5 - What acknowledgment and consent is required for access to information on DOE computers?

Code of Federal Regulations, 2011 CFR

2011-01-01

... information on DOE computers? 727.5 Section 727.5 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.5 What acknowledgment and consent is required for access to information on DOE computers? An individual may not be granted access to information on a DOE...

10 CFR 727.5 - What acknowledgment and consent is required for access to information on DOE computers?

Code of Federal Regulations, 2010 CFR

2010-01-01

... information on DOE computers? 727.5 Section 727.5 Energy DEPARTMENT OF ENERGY CONSENT FOR ACCESS TO INFORMATION ON DEPARTMENT OF ENERGY COMPUTERS § 727.5 What acknowledgment and consent is required for access to information on DOE computers? An individual may not be granted access to information on a DOE...

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

Redistribution of energy available for ocean mixing by long-range propagation of internal waves.

PubMed

Alford, Matthew H

2003-05-08

Ocean mixing, which affects pollutant dispersal, marine productivity and global climate, largely results from the breaking of internal gravity waves--disturbances propagating along the ocean's internal stratification. A global map of internal-wave dissipation would be useful in improving climate models, but would require knowledge of the sources of internal gravity waves and their propagation. Towards this goal, I present here computations of horizontal internal-wave propagation from 60 historical moorings and relate them to the source terms of internal waves as computed previously. Analysis of the two most energetic frequency ranges--near-inertial frequencies and semidiurnal tidal frequencies--reveals that the fluxes in both frequency bands are of the order of 1 kW x m(-1) (that is, 15-50% of the energy input) and are directed away from their respective source regions. However, the energy flux due to near-inertial waves is stronger in winter, whereas the tidal fluxes are uniform throughout the year. Both varieties of internal waves can thus significantly affect the space-time distribution of energy available for global mixing.

Accelerating the design of solar thermal fuel materials through high throughput simulations.

PubMed

Liu, Yun; Grossman, Jeffrey C

2014-12-10

Solar thermal fuels (STF) store the energy of sunlight, which can then be released later in the form of heat, offering an emission-free and renewable solution for both solar energy conversion and storage. However, this approach is currently limited by the lack of low-cost materials with high energy density and high stability. In this Letter, we present an ab initio high-throughput computational approach to accelerate the design process and allow for searches over a broad class of materials. The high-throughput screening platform we have developed can run through large numbers of molecules composed of earth-abundant elements and identifies possible metastable structures of a given material. Corresponding isomerization enthalpies associated with the metastable structures are then computed. Using this high-throughput simulation approach, we have discovered molecular structures with high isomerization enthalpies that have the potential to be new candidates for high-energy density STF. We have also discovered physical principles to guide further STF materials design through structural analysis. More broadly, our results illustrate the potential of using high-throughput ab initio simulations to design materials that undergo targeted structural transitions.

Winning the Energy Game.

ERIC Educational Resources Information Center

Zielinski, Edward J.; Bethel, Lowell J.

1983-01-01

Describes the use of an Energy-Environment Simulator in environmental/energy education programs. The simulator is a specially designed analog computer that simulates real-world conditions of energy production and use. Energy resources, demands, and the environmental effects of energy use are programmed into the computer. (Author/JN)

Material identification based upon energy-dependent attenuation of neutrons

DOEpatents

Marleau, Peter

2015-10-06

Various technologies pertaining to identifying a material in a sample and imaging the sample are described herein. The material is identified by computing energy-dependent attenuation of neutrons that is caused by presence of the sample in travel paths of the neutrons. A mono-energetic neutron generator emits the neutron, which is downscattered in energy by a first detector unit. The neutron exits the first detector unit and is detected by a second detector unit subsequent to passing through the sample. Energy-dependent attenuation of neutrons passing through the sample is computed based upon a computed energy of the neutron, wherein such energy can be computed based upon 1) known positions of the neutron generator, the first detector unit, and the second detector unit; or 2) computed time of flight of neutrons between the first detector unit and the second detector unit.

3D robust Chan-Vese model for industrial computed tomography volume data segmentation

NASA Astrophysics Data System (ADS)

Liu, Linghui; Zeng, Li; Luan, Xiao

2013-11-01

Industrial computed tomography (CT) has been widely applied in many areas of non-destructive testing (NDT) and non-destructive evaluation (NDE). In practice, CT volume data to be dealt with may be corrupted by noise. This paper addresses the segmentation of noisy industrial CT volume data. Motivated by the research on the Chan-Vese (CV) model, we present a region-based active contour model that draws upon intensity information in local regions with a controllable scale. In the presence of noise, a local energy is firstly defined according to the intensity difference within a local neighborhood. Then a global energy is defined to integrate local energy with respect to all image points. In a level set formulation, this energy is represented by a variational level set function, where a surface evolution equation is derived for energy minimization. Comparative analysis with the CV model indicates the comparable performance of the 3D robust Chan-Vese (RCV) model. The quantitative evaluation also shows the segmentation accuracy of 3D RCV. In addition, the efficiency of our approach is validated under several types of noise, such as Poisson noise, Gaussian noise, salt-and-pepper noise and speckle noise.

Initial postbuckling analysis of elastoplastic thin-shear structures

NASA Technical Reports Server (NTRS)

Carnoy, E. G.; Panosyan, G.

1984-01-01

The design of thin shell structures with respect to elastoplastic buckling requires an extended analysis of the influence of initial imperfections. For conservative design, the most critical defect should be assumed with the maximum allowable magnitude. This defect is closely related to the initial postbuckling behavior. An algorithm is given for the quasi-static analysis of the postbuckling behavior of structures that exhibit multiple buckling points. the algorithm based upon an energy criterion allows the computation of the critical perturbation which will be employed for the definition of the critical defect. For computational efficiency, the algorithm uses the reduced basis technique with automatic update of the modal basis. The method is applied to the axisymmetric buckling of cylindrical shells under axial compression, and conclusions are given for future research.

Computer programs for pressurization (RAMP) and pressurized expulsion from a cryogenic liquid propellant tank

NASA Technical Reports Server (NTRS)

Masters, P. A.

1974-01-01

An analysis to predict the pressurant gas requirements for the discharge of cryogenic liquid propellants from storage tanks is presented, along with an algorithm and two computer programs. One program deals with the pressurization (ramp) phase of bringing the propellant tank up to its operating pressure. The method of analysis involves a numerical solution of the temperature and velocity functions for the tank ullage at a discrete set of points in time and space. The input requirements of the program are the initial ullage conditions, the initial temperature and pressure of the pressurant gas, and the time for the expulsion or the ramp. Computations are performed which determine the heat transfer between the ullage gas and the tank wall. Heat transfer to the liquid interface and to the hardware components may be included in the analysis. The program output includes predictions of mass of pressurant required, total energy transfer, and wall and ullage temperatures. The analysis, the algorithm, a complete description of input and output, and the FORTRAN 4 program listings are presented. Sample cases are included to illustrate use of the programs.

Active Flash: Performance-Energy Tradeoffs for Out-of-Core Processing on Non-Volatile Memory Devices

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

Boboila, Simona; Kim, Youngjae; Vazhkudai, Sudharshan S

2012-01-01

In this abstract, we study the performance and energy tradeoffs involved in migrating data analysis into the flash device, a process we refer to as Active Flash. The Active Flash paradigm is similar to 'active disks', which has received considerable attention. Active Flash allows us to move processing closer to data, thereby minimizing data movement costs and reducing power consumption. It enables true out-of-core computation. The conventional definition of out-of-core solvers refers to an approach to process data that is too large to fit in the main memory and, consequently, requires access to disk. However, in Active Flash, processing outsidemore » the host CPU literally frees the core and achieves real 'out-of-core' analysis. Moving analysis to data has long been desirable, not just at this level, but at all levels of the system hierarchy. However, this requires a detailed study on the tradeoffs involved in achieving analysis turnaround under an acceptable energy envelope. To this end, we first need to evaluate if there is enough computing power on the flash device to warrant such an exploration. Flash processors require decent computing power to run the internal logic pertaining to the Flash Translation Layer (FTL), which is responsible for operations such as address translation, garbage collection (GC) and wear-leveling. Modern SSDs are composed of multiple packages and several flash chips within a package. The packages are connected using multiple I/O channels to offer high I/O bandwidth. SSD computing power is also expected to be high enough to exploit such inherent internal parallelism within the drive to increase the bandwidth and to handle fast I/O requests. More recently, SSD devices are being equipped with powerful processing units and are even embedded with multicore CPUs (e.g. ARM Cortex-A9 embedded processor is advertised to reach 2GHz frequency and deliver 5000 DMIPS; OCZ RevoDrive X2 SSD has 4 SandForce controllers, each with 780MHz max frequency Tensilica core). Efforts that take advantage of the available computing cycles on the processors on SSDs to run auxiliary tasks other than actual I/O requests are beginning to emerge. Kim et al. investigate database scan operations in the context of processing on the SSDs, and propose dedicated hardware logic to speed up scans. Also, cluster architectures have been explored, which consist of low-power embedded CPUs coupled with small local flash to achieve fast, parallel access to data. Processor utilization on SSD is highly dependent on workloads and, therefore, they can be idle during periods with no I/O accesses. We propose to use the available processing capability on the SSD to run tasks that can be offloaded from the host. This paper makes the following contributions: (1) We have investigated Active Flash and its potential to optimize the total energy cost, including power consumption on the host and the flash device; (2) We have developed analytical models to analyze the performance-energy tradeoffs for Active Flash, by treating the SSD as a blackbox, this is particularly valuable due to the proprietary nature of the SSD internal hardware; and (3) We have enhanced a well-known SSD simulator (from MSR) to implement 'on-the-fly' data compression using Active Flash. Our results provide a window into striking a balance between energy consumption and application performance.« less

High-Performance Computing Systems and Operations | Computational Science |

Science.gov Websites

NREL Systems and Operations High-Performance Computing Systems and Operations NREL operates high-performance computing (HPC) systems dedicated to advancing energy efficiency and renewable energy technologies. Capabilities NREL's HPC capabilities include: High-Performance Computing Systems We operate

78 FR 41873 - Energy Conservation Program for Consumer Products and Certain Commercial and Industrial Equipment...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-12

... limited to) desktop computers, integrated desktop computers, laptop/notebook/ netbook computers, and... computer, and 65% of U.S. households owning a notebook, laptop, or netbook computer, in 2013.\\4\\ Coverage... recently published studies. In these studies, the average annual energy use for a desktop computer was...

Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.

PubMed

Harris, Robert C; Deng, Nanjie; Levy, Ronald M; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-06-05

Many biomolecules undergo conformational changes associated with allostery or ligand binding. Observing these changes in computer simulations is difficult if their timescales are long. These calculations can be accelerated by observing the transition on an auxiliary free energy surface with a simpler Hamiltonian and connecting this free energy surface to the target free energy surface with free energy calculations. Here, we show that the free energy legs of the cycle can be replaced with energy representation (ER) density functional approximations. We compute: (1) The conformational free energy changes for alanine dipeptide transitioning from the right-handed free energy basin to the left-handed basin and (2) the free energy difference between the open and closed conformations of β-cyclodextrin, a "host" molecule that serves as a model for molecular recognition in host-guest binding. β-cyclodextrin contains 147 atoms compared to 22 atoms for alanine dipeptide, making β-cyclodextrin a large molecule for which to compute solvation free energies by free energy perturbation or integration methods and the largest system for which the ER method has been compared to exact free energy methods. The ER method replaced the 28 simulations to compute each coupling free energy with two endpoint simulations, reducing the computational time for the alanine dipeptide calculation by about 70% and for the β-cyclodextrin by > 95%. The method works even when the distribution of conformations on the auxiliary free energy surface differs substantially from that on the target free energy surface, although some degree of overlap between the two surfaces is required. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

The 3D Radiation Dose Analysis For Satellite

NASA Astrophysics Data System (ADS)

Cai, Zhenbo; Lin, Guocheng; Chen, Guozhen; Liu, Xia

2002-01-01

the earth. These particles come from the Van Allen Belt, Solar Cosmic Ray and Galaxy Cosmic Ray. They have different energy and flux, varying with time and space, and correlating with solar activity tightly. These particles interact with electrical components and materials used on satellites, producing various space radiation effects, which will damage satellite to some extent, or even affect its safety. orbit. Space energy particles inject into components and materials used on satellites, and generate radiation dose by depositing partial or entire energy in them through ionization, which causes their characteristic degradation or even failure. As a consequence, the analysis and protection for radiation dose has been paid more attention during satellite design and manufacture. Designers of satellites need to analyze accurately the space radiation dose while satellites are on orbit, and use the results as the basis for radiation protection designs and ground experiments for satellites. can be calculated, using the model of the trapped proton and the trapped electron in the Van Allen Belt (AE8 and AP8). This is the 1D radiation dose analysis for satellites. Obviously, the mass shielding from the outside space to the computed point in all directions is regarded as a simple sphere shell. The actual structure of satellites, however, is very complex. When energy particles are injecting into a given equipment inside satellite from outside space, they will travel across satellite structure, other equipment, the shell of the given equipment, and so on, which depends greatly on actual layout of satellite. This complex radiation shielding has two characteristics. One is that the shielding masses for the computed point are different in different injecting directions. The other is that for different computed points, the shielding conditions vary in all space directions. Therefore, it is very difficult to tell the differences described above using the 1D radiation analysis, and hence, it is too simple to guide satellite radiation protection and ground experiments only based on the 1D radiation analysis results. To comprehend the radiation dose status of satellite adequately, it's essential to perform 3D radiation analysis for satellites. using computer software. From this 3D layout, the satellite model can be simplified appropriately. First select the point to be analyzed in the simplified satellite model, and extend many lines to the outside space, which divides the 4 space into many corresponding small areas with a certain solid angle. Then the shielding masses through the satellite equipment and structures along each direction are calculated, resulting in the shielding mass distribution in all space directions based on the satellite layout. Finally, using the relationship between radiation dose and shielding thickness from the 1D analysis, calculate the radiation dose in each area represented by each line. After we obtain the radiation dose and its space distribution for the point of interest, the 3D satellite radiation analysis is completed. radiation analysis based on satellite 3D CAD layout has larger benefit for engineering applications than the 1D analysis based on the solid sphere shielding model. With the 3D model, the analysis of space environment and its effect is combined closely with actual satellite engineering. The 3D radiation analysis not only provides valuable engineering data for satellite radiation design and protection, but also provides possibility to apply new radiation protection approaches, which expands technology horizon and broadens ways for technology development.

Unraveling the electrolyte properties of Na3SbS4 through computation and experiment

NASA Astrophysics Data System (ADS)

Rush, Larry E.; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable energy density and reduced cost. Na3SbS4 represents a new solid-state ion conductor with high ionic conductivities in the mS/cm range. Here, we explore the tetragonal phase of Na3SbS4 and its interface with metallic sodium anode using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na 3SbS4/Na —show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely to be related to Na3SbS3 , involving the conversion of the tetrahedral SbS43 - ions of the bulk electrolyte into trigonal pyramidal SbS33 - ions at the interface.

Transport of Space Environment Electrons: A Simplified Rapid-Analysis Computational Procedure

NASA Technical Reports Server (NTRS)

Nealy, John E.; Anderson, Brooke M.; Cucinotta, Francis A.; Wilson, John W.; Katz, Robert; Chang, C. K.

2002-01-01

A computational procedure for describing transport of electrons in condensed media has been formulated for application to effects and exposures from spectral distributions typical of electrons trapped in planetary magnetic fields. The procedure is based on earlier parameterizations established from numerous electron beam experiments. New parameterizations have been derived that logically extend the domain of application to low molecular weight (high hydrogen content) materials and higher energies (approximately 50 MeV). The production and transport of high energy photons (bremsstrahlung) generated in the electron transport processes have also been modeled using tabulated values of photon production cross sections. A primary purpose for developing the procedure has been to provide a means for rapidly performing numerous repetitive calculations essential for electron radiation exposure assessments for complex space structures. Several favorable comparisons have been made with previous calculations for typical space environment spectra, which have indicated that accuracy has not been substantially compromised at the expense of computational speed.

Preliminary analyses of space radiation protection for lunar base surface systems

NASA Technical Reports Server (NTRS)

Nealy, John E.; Wilson, John W.; Townsend, Lawrence W.

1989-01-01

Radiation shielding analyses are performed for candidate lunar base habitation modules. The study primarily addresses potential hazards due to contributions from the galactic cosmic rays. The NASA Langley Research Center's high energy nucleon and heavy ion transport codes are used to compute propagation of radiation through conventional and regolith shield materials. Computed values of linear energy transfer are converted to biological dose-equivalent using quality factors established by the International Commision of Radiological Protection. Special fluxes of heavy charged particles and corresponding dosimetric quantities are computed for a series of thicknesses in various shield media and are used as an input data base for algorithms pertaining to specific shielded geometries. Dosimetric results are presented as isodose contour maps of shielded configuration interiors. The dose predictions indicate that shielding requirements are substantial, and an abbreviated uncertainty analysis shows that better definition of the space radiation environment as well as improvement in nuclear interaction cross-section data can greatly increase the accuracy of shield requirement predictions.

Computational Modeling of Meteor-Generated Ground Pressure Signatures

NASA Technical Reports Server (NTRS)

Nemec, Marian; Aftosmis, Michael J.; Brown, Peter G.

2017-01-01

We present a thorough validation of a computational approach to predict infrasonic signatures of centimeter-sized meteoroids. We assume that the energy deposition along the meteor trail is dominated by atmospheric drag and simulate the steady, inviscid flow of air in thermochemical equilibrium to compute the meteoroid's near-body pressure signature. This signature is then propagated through a stratified and windy atmosphere to the ground using a methodology adapted from aircraft sonic-boom analysis. An assessment of the numerical accuracy of the near field and the far field solver is presented. The results show that when the source of the signature is the cylindrical Mach-cone, the simulations closely match the observations. The prediction of the shock rise-time, the zero-peak amplitude of the waveform, and the duration of the positive pressure phase are consistently within 10% of the measurements. Uncertainty in the shape of the meteoroid results in a poorer prediction of the trailing part of the waveform. Overall, our results independently verify energy deposition estimates deduced from optical observations.

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

NASA Astrophysics Data System (ADS)

Berkovich, Ronen; Klafter, Joseph; Urbakh, Michael

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

Fast focus estimation using frequency analysis in digital holography.

PubMed

Oh, Seungtaik; Hwang, Chi-Young; Jeong, Il Kwon; Lee, Sung-Keun; Park, Jae-Hyeung

2014-11-17

A novel fast frequency-based method to estimate the focus distance of digital hologram for a single object is proposed. The focus distance is computed by analyzing the distribution of intersections of smoothed-rays. The smoothed-rays are determined by the directions of energy flow which are computed from local spatial frequency spectrum based on the windowed Fourier transform. So our method uses only the intrinsic frequency information of the optical field on the hologram and therefore does not require any sequential numerical reconstructions and focus detection techniques of conventional photography, both of which are the essential parts in previous methods. To show the effectiveness of our method, numerical results and analysis are presented as well.

Skylight energy performance and design optimization

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

Arasteh, D.; Johnson, R.; Selkowitz, S.

1984-02-01

Proper skylight utilization can significantly lower energy requirements and peak electrical loads for space conditioning and lighting in commercial buildings. In this study we systematically explore the energy effects of skylight systems in a prototypical office building and examine the savings from daylighting. The DOE-2.1B energy analysis computer program with its newly incorporated daylighting algorithms was used to generate more than 2000 parametric simulations for seven US climates. The parameters varied include skylight-to-roof ratio, shading coefficient, visible transmittance, skylight well light loss, electric lighting power density, roof heat transfer coefficient, and type of electric lighting control. For specific climates wemore » identify roof/skylight characteristics that minimize total energy or peak electrical load requirements.« less

The high energy multicharged particle exposure of the microbial ecology evaluation device on board the Apollo 16 spacecraft

NASA Technical Reports Server (NTRS)

Benton, E. V.; Henke, R. P.

1973-01-01

The high energy multicharged cosmic-ray-particle exposure of the Microbial Ecology Evaluation Device package on board the Apollo 16 spacecraft was monitored using cellulose nitrate, Lexan polycarbonate, nuclear emulsion, and silver chloride crystal nuclear-track detectors. The results of the analysis of these detectors include the measured particle fluences, the linear energy transfer spectra, and the integral atomic number spectrum of stopping particle density. The linear energy transfer spectrum is used to compute the fractional cell loss in human kidney (T1) cells caused by heavy particles. Because the Microbial Ecology Evaluation Device was better shielded, the high-energy multicharged particle exposure was less than that measured on the crew passive dosimeters.

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.

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1991-01-01

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

SIMWEST - A simulation model for wind energy storage systems

NASA Technical Reports Server (NTRS)

Edsinger, R. W.; Warren, A. W.; Gordon, L. H.; Chang, G. C.

1978-01-01

This paper describes a comprehensive and efficient computer program for the modeling of wind energy systems with storage. The level of detail of SIMWEST (SImulation Model for Wind Energy STorage) is consistent with evaluating the economic feasibility as well as the general performance of wind energy systems with energy storage options. The software package consists of two basic programs and a library of system, environmental, and control components. The first program is a precompiler which allows the library components to be put together in building block form. The second program performs the technoeconomic system analysis with the required input/output, and the integration of system dynamics. An example of the application of the SIMWEST program to a current 100 kW wind energy storage system is given.

Catalog of databases and reports

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

Burtis, M.D.

1997-04-01

This catalog provides information about the many reports and materials made available by the US Department of Energy`s (DOE`s) Global Change Research Program (GCRP) and the Carbon Dioxide Information Analysis Center (CDIAC). The catalog is divided into nine sections plus the author and title indexes: Section A--US Department of Energy Global Change Research Program Research Plans and Summaries; Section B--US Department of Energy Global Change Research Program Technical Reports; Section C--US Department of Energy Atmospheric Radiation Measurement (ARM) Program Reports; Section D--Other US Department of Energy Reports; Section E--CDIAC Reports; Section F--CDIAC Numeric Data and Computer Model Distribution; Section G--Othermore » Databases Distributed by CDIAC; Section H--US Department of Agriculture Reports on Response of Vegetation to Carbon Dioxide; and Section I--Other Publications.« less

Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

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

Schmalz, Mark S

2011-07-24

Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G}more » for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.« less

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

DOE PAGES

Acioli, Paulo H.; Jellinek, Julius

2017-07-14

A theoretical/computational description and analysis of the spectra of electron binding energies of Al 12 -, Al 13 - and Al 12Ni- clusters, which differ in size and/or composition by a single atom yet possess strikingly different measured photoelectron spectra, is presented. It is shown that the measured spectra can not only be reproduced computationally with quantitative fidelity – this is achieved through a combination of state-of-the-art density functional theory with a highly accurate scheme for conversion of the Kohn-Sham eigenenergies into electron binding energies – but also explained in terms of the effects of size, structure/symmetry and composition. Furthermore,more » a new methodology is developed and applied that provides for disentanglement and differential assignment of the separate roles played by size, structure/symmetry and composition in defining the observed differences in the measured spectra. The methodology is general and applicable to any finite system, homogeneous or heterogeneous. Finally, we project that in combination with advances in synthesis techniques this methodology will become an indispensable computation-based aid in the design of controlled synthesis protocols for manufacture of nanosystems and nanodevices with precisely desired electronic and other characteristics.« less

Theoretical Analysis of Photoelectron Spectra of Pure and Mixed Metal Clusters: Disentangling Size, Structure, and Composition Effects

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

Acioli, Paulo H.; Jellinek, Julius

A theoretical/computational description and analysis of the spectra of electron binding energies of Al 12 -, Al 13 - and Al 12Ni- clusters, which differ in size and/or composition by a single atom yet possess strikingly different measured photoelectron spectra, is presented. It is shown that the measured spectra can not only be reproduced computationally with quantitative fidelity – this is achieved through a combination of state-of-the-art density functional theory with a highly accurate scheme for conversion of the Kohn-Sham eigenenergies into electron binding energies – but also explained in terms of the effects of size, structure/symmetry and composition. Furthermore,more » a new methodology is developed and applied that provides for disentanglement and differential assignment of the separate roles played by size, structure/symmetry and composition in defining the observed differences in the measured spectra. The methodology is general and applicable to any finite system, homogeneous or heterogeneous. Finally, we project that in combination with advances in synthesis techniques this methodology will become an indispensable computation-based aid in the design of controlled synthesis protocols for manufacture of nanosystems and nanodevices with precisely desired electronic and other characteristics.« less

DEEP: Database of Energy Efficiency Performance

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

Hong, Tianzhen; Piette, Mary; Lee, Sang Hoon

A database of energy efficiency performance (DEEP) is a presimulated database to enable quick and accurate assessment of energy retrofit of commercial buildings. DEEP was compiled from results of about 10 million EnergyPlus simulations. DEEP provides energy savings for screening and evaluation of retrofit measures targeting the small and medium-sized office and retail buildings in California. The prototype building models are developed for a comprehensive assessment of building energy performance based on DOE commercial reference buildings and the California DEER [sic] prototype buildings. The prototype buildings represent seven building types across six vintages of constructions and 16 California climate zones.more » DEEP uses these prototypes to evaluate energy performance of about 100 energy conservation measures covering envelope, lighting, heating, ventilation, air conditioning, plug loads, and domestic hot war. DEEP consists the energy simulation results for individual retrofit measures as well as packages of measures to consider interactive effects between multiple measures. The large scale EnergyPlus simulations are being conducted on the super computers at the National Energy Research Scientific Computing Center (NERSC) of Lawrence Berkeley National Laboratory. The pre-simulation database is a part of the CEC PIER project to develop a web-based retrofit toolkit for small and medium-sized commercial buildings in California, which provides real-time energy retrofit feedback by querying DEEP with recommended measures, estimated energy savings and financial payback period based on users' decision criteria of maximizing energy savings, energy cost savings, carbon reduction, or payback of investment. The pre-simulated database and associated comprehensive measure analysis enhances the ability to performance assessments of retrofits to reduce energy use for small and medium buildings and business owners who typically do not have resources to conduct costly building energy audit.« less

Thermal radiation view factor: Methods, accuracy and computer-aided procedures

NASA Technical Reports Server (NTRS)

Kadaba, P. V.

1982-01-01

The computer aided thermal analysis programs which predicts the result of predetermined acceptable temperature range prior to stationing of these orbiting equipment in various attitudes with respect to the Sun and the Earth was examined. Complexity of the surface geometries suggests the use of numerical schemes for the determination of these viewfactors. Basic definitions and standard methods which form the basis for various digital computer methods and various numerical methods are presented. The physical model and the mathematical methods on which a number of available programs are built are summarized. The strength and the weaknesses of the methods employed, the accuracy of the calculations and the time required for computations are evaluated. The situations where accuracies are important for energy calculations are identified and methods to save computational times are proposed. Guide to best use of the available programs at several centers and the future choices for efficient use of digital computers are included in the recommendations.

Computer Simulation in Predicting Biochemical Processes and Energy Balance at WWTPs

NASA Astrophysics Data System (ADS)

Drewnowski, Jakub; Zaborowska, Ewa; Hernandez De Vega, Carmen

2018-02-01

Nowadays, the use of mathematical models and computer simulation allow analysis of many different technological solutions as well as testing various scenarios in a short time and at low financial budget in order to simulate the scenario under typical conditions for the real system and help to find the best solution in design or operation process. The aim of the study was to evaluate different concepts of biochemical processes and energy balance modelling using a simulation platform GPS-x and a comprehensive model Mantis2. The paper presents the example of calibration and validation processes in the biological reactor as well as scenarios showing an influence of operational parameters on the WWTP energy balance. The results of batch tests and full-scale campaign obtained in the former work were used to predict biochemical and operational parameters in a newly developed plant model. The model was extended with sludge treatment devices, including anaerobic digester. Primary sludge removal efficiency was found as a significant factor determining biogas production and further renewable energy production in cogeneration. Water and wastewater utilities, which run and control WWTP, are interested in optimizing the process in order to save environment, their budget and decrease the pollutant emissions to water and air. In this context, computer simulation can be the easiest and very useful tool to improve the efficiency without interfering in the actual process performance.

10 CFR Appendix A to Subpart D of... - Categorical Exclusions Applicable to General Agency Actions

Code of Federal Regulations, 2010 CFR

2010-01-01

... research and development A1Routine actions necessary to support the normal conduct of agency business, such... (including, but not limited to, literature surveys, inventories, audits), data analysis (including computer modelling), document preparation (such as conceptual design or feasibility studies, analytical energy supply...

10 CFR Appendix A to Subpart D of... - Categorical Exclusions Applicable to General Agency Actions

Code of Federal Regulations, 2011 CFR

2011-01-01

... research and development A1Routine actions necessary to support the normal conduct of agency business, such... (including, but not limited to, literature surveys, inventories, audits), data analysis (including computer modelling), document preparation (such as conceptual design or feasibility studies, analytical energy supply...

A Decision Support System for Energy Policy Analysis.

DTIC Science & Technology

1980-07-01

new realities or hypothesized realities to the modeling system. Lack of a PDL would make the system inflexible and accessible only to a patient ... expert . Certainly, given the present ratio of costs of personnel to costs of computers, the alternative of presenting data in its raw form is acceptable

The research and application of green computer room environmental monitoring system based on internet of things technology

NASA Astrophysics Data System (ADS)

Wei, Wang; Chongchao, Pan; Yikai, Liang; Gang, Li

2017-11-01

With the rapid development of information technology, the scale of data center increases quickly, and the energy consumption of computer room also increases rapidly, among which, energy consumption of air conditioning cooling makes up a large proportion. How to apply new technology to reduce the energy consumption of the computer room becomes an important topic of energy saving in the current research. This paper study internet of things technology, and design a kind of green computer room environmental monitoring system. In the system, we can get the real-time environment data from the application of wireless sensor network technology, which will be showed in a creative way of three-dimensional effect. In the environment monitor, we can get the computer room assets view, temperature cloud view, humidity cloud view, microenvironment view and so on. Thus according to the condition of the microenvironment, we can adjust the air volume, temperature and humidity parameters of the air conditioning for the individual equipment cabinet to realize the precise air conditioning refrigeration. And this can reduce the energy consumption of air conditioning, as a result, the overall energy consumption of the green computer room will reduce greatly. At the same time, we apply this project in the computer center of Weihai, and after a year of test and running, we find that it took a good energy saving effect, which fully verified the effectiveness of this project on the energy conservation of the computer room.

In Silico Analysis of Epitope-Based Vaccine Candidates against Hepatitis B Virus Polymerase Protein

PubMed Central

Zheng, Juzeng; Lin, Xianfan; Wang, Xiuyan; Zheng, Liyu; Lan, Songsong; Jin, Sisi; Ou, Zhanfan; Wu, Jinming

2017-01-01

Hepatitis B virus (HBV) infection has persisted as a major public health problem due to the lack of an effective treatment for those chronically infected. Therapeutic vaccination holds promise, and targeting HBV polymerase is pivotal for viral eradication. In this research, a computational approach was employed to predict suitable HBV polymerase targeting multi-peptides for vaccine candidate selection. We then performed in-depth computational analysis to evaluate the predicted epitopes’ immunogenicity, conservation, population coverage, and toxicity. Lastly, molecular docking and MHC-peptide complex stabilization assay were utilized to determine the binding energy and affinity of epitopes to the HLA-A0201 molecule. Criteria-based analysis provided four predicted epitopes, RVTGGVFLV, VSIPWTHKV, YMDDVVLGA and HLYSHPIIL. Assay results indicated the lowest binding energy and high affinity to the HLA-A0201 molecule for epitopes VSIPWTHKV and YMDDVVLGA and epitopes RVTGGVFLV and VSIPWTHKV, respectively. Regions 307 to 320 and 377 to 387 were considered to have the highest probability to be involved in B cell epitopes. The T cell and B cell epitopes identified in this study are promising targets for an epitope-focused, peptide-based HBV vaccine, and provide insight into HBV-induced immune response. PMID:28509875

Statistical Mechanics Provides Novel Insights into Microtubule Stability and Mechanism of Shrinkage

PubMed Central

Jain, Ishutesh; Inamdar, Mandar M.; Padinhateeri, Ranjith

2015-01-01

Microtubules are nano-machines that grow and shrink stochastically, making use of the coupling between chemical kinetics and mechanics of its constituent protofilaments (PFs). We investigate the stability and shrinkage of microtubules taking into account inter-protofilament interactions and bending interactions of intrinsically curved PFs. Computing the free energy as a function of PF tip position, we show that the competition between curvature energy, inter-PF interaction energy and entropy leads to a rich landscape with a series of minima that repeat over a length-scale determined by the intrinsic curvature. Computing Langevin dynamics of the tip through the landscape and accounting for depolymerization, we calculate the average unzippering and shrinkage velocities of GDP protofilaments and compare them with the experimentally known results. Our analysis predicts that the strength of the inter-PF interaction (Ems) has to be comparable to the strength of the curvature energy (Emb) such that Ems−Emb≈1kBT, and questions the prevalent notion that unzippering results from the domination of bending energy of curved GDP PFs. Our work demonstrates how the shape of the free energy landscape is crucial in explaining the mechanism of MT shrinkage where the unzippered PFs will fluctuate in a set of partially peeled off states and subunit dissociation will reduce the length. PMID:25692909

APOLLO: a general code for transport, slowing-down and thermalization calculations in heterogeneous media

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

Kavenoky, A.

1973-01-01

From national topical meeting on mathematical models and computational techniques for analysis of nuclear systems; Ann Arbor, Michigan, USA (8 Apr 1973). In mathematical models and computational techniques for analysis of nuclear systems. APOLLO calculates the space-and-energy-dependent flux for a one dimensional medium, in the multigroup approximation of the transport equation. For a one dimensional medium, refined collision probabilities have been developed for the resolution of the integral form of the transport equation; these collision probabilities increase accuracy and save computing time. The interaction between a few cells can also be treated by the multicell option of APOLLO. The diffusionmore » coefficient and the material buckling can be computed in the various B and P approximations with a linearly anisotropic scattering law, even in the thermal range of the spectrum. Eventually this coefficient is corrected for streaming by use of Benoist's theory. The self-shielding of the heavy isotopes is treated by a new and accurate technique which preserves the reaction rates of the fundamental fine structure flux. APOLLO can perform a depletion calculation for one cell, a group of cells or a complete reactor. The results of an APOLLO calculation are the space-and-energy-dependent flux, the material buckling or any reaction rate; these results can also be macroscopic cross sections used as input data for a 2D or 3D depletion and diffusion code in reactor geometry. 10 references. (auth)« less

10 CFR 590.105 - Computation of time.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Computation of time. 590.105 Section 590.105 Energy DEPARTMENT OF ENERGY (CONTINUED) NATURAL GAS (ECONOMIC REGULATORY ADMINISTRATION) ADMINISTRATIVE PROCEDURES WITH RESPECT TO THE IMPORT AND EXPORT OF NATURAL GAS General Provisions § 590.105 Computation of time...

10 CFR 590.105 - Computation of time.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Computation of time. 590.105 Section 590.105 Energy DEPARTMENT OF ENERGY (CONTINUED) NATURAL GAS (ECONOMIC REGULATORY ADMINISTRATION) ADMINISTRATIVE PROCEDURES WITH RESPECT TO THE IMPORT AND EXPORT OF NATURAL GAS General Provisions § 590.105 Computation of time...

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

NASA Astrophysics Data System (ADS)

Reichardt, Sven; Wirtz, Ludger

2017-05-01

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

Wind Plant Performance Prediction (WP3) Project

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

Craig, Anna

The methods for analysis of operational wind plant data are highly variable across the wind industry, leading to high uncertainties in the validation and bias-correction of preconstruction energy estimation methods. Lack of credibility in the preconstruction energy estimates leads to significant impacts on project financing and therefore the final levelized cost of energy for the plant. In this work, the variation in the evaluation of a wind plant's operational energy production as a result of variations in the processing methods applied to the operational data is examined. Preliminary results indicate that selection of the filters applied to the data andmore » the filter parameters can have significant impacts in the final computed assessment metrics.« less

Criticality experiments and analysis of molybdenum reflected cylindrical uranyl fluoride water solution reactors

NASA Technical Reports Server (NTRS)

Fieno, D.; Fox, T.; Mueller, R.

1972-01-01

Clean criticality data were obtained from molybdenum-reflected cylindrical uranyl-fluoride-water solution reactors. Using ENDF/B molybdenum cross sections, a nine energy group two-dimensional transport calculation of a reflected reactor configuration predicted criticality to within 7 cents of the experimental value. For these reactors, it was necessary to compute the reflector resonance integral by a detailed transport calculation at the core-reflector interface volume in the energy region of the two dominant resonances of natural molybdenum.

A study of space shuttle energy management, approach and landing analysis

NASA Technical Reports Server (NTRS)

Morth, R.

1973-01-01

The steering system of the space shuttle vehicle is presented for the several hundred miles of flight preceding landing. The guidance scheme is characterized by a spiral turn to dissipate excess potential energy (altitude) prior to a standard straight-in final approach. In addition, the system features pilot oriented control, drag brakes, phugoid damping, and a navigational capacity founded upon an inertial measurement unit and an on-board computer. Analytic formulas are used to calculate, represent, and insure the workability of the system's specifications

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

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

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

1996-08-01

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

High-Performance Computing Data Center | Energy Systems Integration

Science.gov Websites

Facility | NREL High-Performance Computing Data Center High-Performance Computing Data Center The Energy Systems Integration Facility's High-Performance Computing Data Center is home to Peregrine -the largest high-performance computing system in the world exclusively dedicated to advancing

76 FR 31945 - Advanced Scientific Computing Advisory Committee

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-02

... DEPARTMENT OF ENERGY Advanced Scientific Computing Advisory Committee AGENCY: Department of Energy... teleconference meeting of the Advanced Scientific Computing Advisory Committee (ASCAC). The Federal [email protected] . FOR FURTHER INFORMATION CONTACT: Melea Baker, Office of Advanced Scientific Computing...

Analysis of energy flow during playground surface impacts.

PubMed

Davidson, Peter L; Wilson, Suzanne J; Chalmers, David J; Wilson, Barry D; Eager, David; McIntosh, Andrew S

2013-10-01

The amount of energy dissipated away from or returned to a child falling onto a surface will influence fracture risk but is not considered in current standards for playground impact-attenuating surfaces. A two-mass rheological computer simulation was used to model energy flow within the wrist and surface during hand impact with playground surfaces, and the potential of this approach to provide insights into such impacts and predict injury risk examined. Acceleration data collected on-site from typical playground surfaces and previously obtained data from children performing an exercise involving freefalling with a fully extended arm provided input. The model identified differences in energy flow properties between playground surfaces and two potentially harmful surface characteristics: more energy was absorbed by (work done on) the wrist during both impact and rebound on rubber surfaces than on bark, and rubber surfaces started to rebound (return energy to the wrist) while the upper limb was still moving downward. Energy flow analysis thus provides information on playground surface characteristics and the impact process, and has the potential to identify fracture risks, inform the development of safer impact-attenuating surfaces, and contribute to development of new energy-based arm fracture injury criteria and tests for use in conjunction with current methods.

The multifacet graphically contracted function method. I. Formulation and implementation

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

Shepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely

2014-08-14

The basic formulation for the multifacet generalization of the graphically contracted function (MFGCF) electronic structure method is presented. The analysis includes the discussion of linear dependency and redundancy of the arc factor parameters, the computation of reduced density matrices, Hamiltonian matrix construction, spin-density matrix construction, the computation of optimization gradients for single-state and state-averaged calculations, graphical wave function analysis, and the efficient computation of configuration state function and Slater determinant expansion coefficients. Timings are given for Hamiltonian matrix element and analytic optimization gradient computations for a range of model problems for full-CI Shavitt graphs, and it is observed that bothmore » the energy and the gradient computation scale as O(N{sup 2}n{sup 4}) for N electrons and n orbitals. The important arithmetic operations are within dense matrix-matrix product computational kernels, resulting in a computationally efficient procedure. An initial implementation of the method is used to present applications to several challenging chemical systems, including N{sub 2} dissociation, cubic H{sub 8} dissociation, the symmetric dissociation of H{sub 2}O, and the insertion of Be into H{sub 2}. The results are compared to the exact full-CI values and also to those of the previous single-facet GCF expansion form.« less

Free Energy Contribution Analysis Using Response Kernel Approximation: Insights into the Acylation Reaction of a Beta-Lactamase.

PubMed

Asada, Toshio; Ando, Kanta; Bandyopadhyay, Pradipta; Koseki, Shiro

2016-09-08

A widely applicable free energy contribution analysis (FECA) method based on the quantum mechanical/molecular mechanical (QM/MM) approximation using response kernel approaches has been proposed to investigate the influences of environmental residues and/or atoms in the QM region on the free energy profile. This method can evaluate atomic contributions to the free energy along the reaction path including polarization effects on the QM region within a dramatically reduced computational time. The rate-limiting step in the deactivation of the β-lactam antibiotic cefalotin (CLS) by β-lactamase was studied using this method. The experimentally observed activation barrier was successfully reproduced by free energy perturbation calculations along the optimized reaction path that involved activation by the carboxylate moiety in CLS. It was found that the free energy profile in the QM region was slightly higher than the isolated energy and that two residues, Lys67 and Lys315, as well as water molecules deeply influenced the QM atoms associated with the bond alternation reaction in the acyl-enzyme intermediate. These facts suggested that the surrounding residues are favorable for the reactant complex and prevent the intermediate from being too stabilized to proceed to the following deacylation reaction. We have demonstrated that the free energy contribution analysis should be a useful method to investigate enzyme catalysis and to facilitate intelligent molecular design.

Energy Efficiency Potential in the U.S. Single-Family Housing Stock

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

Wilson, Eric J.; Christensen, Craig B.; Horowitz, Scott G.

Typical approaches for assessing energy efficiency potential in buildings use a limited number of prototypes, and therefore suffer from inadequate resolution when pass-fail cost-effectiveness tests are applied, which can significantly underestimate or overestimate the economic potential of energy efficiency technologies. This analysis applies a new approach to large-scale residential energy analysis, combining the use of large public and private data sources, statistical sampling, detailed building simulations, and high-performance computing to achieve unprecedented granularity - and therefore accuracy - in modeling the diversity of the single-family housing stock. The result is a comprehensive set of maps, tables, and figures showing themore » technical and economic potential of 50 plus residential energy efficiency upgrades and packages for each state. Policymakers, program designers, and manufacturers can use these results to identify upgrades with the highest potential for cost-effective savings in a particular state or region, as well as help identify customer segments for targeted marketing and deployment. The primary finding of this analysis is that there is significant technical and economic potential to save electricity and on-site fuel use in the single-family housing stock. However, the economic potential is very sensitive to the cost-effectiveness criteria used for analysis. Additionally, the savings of particular energy efficiency upgrades is situation-specific within the housing stock (depending on climate, building vintage, heating fuel type, building physical characteristics, etc.).« less

Energy. Application of solar energy in dwellings: A technical and economical analysis for the European community

NASA Astrophysics Data System (ADS)

1980-03-01

The technical possibilities and economical limitations of solar heating systems for the application in swimming pools, hot water preparation, space heating and air conditioning were investigated. This analysis was performed for dwellings with special consideration of the climatic differences in each community. The computer program, which was used for solar system calculations, and all mathematical models, for technical and economical analysis were elucidated. In the technical and economical analysis, the most suitable solar system sizes for each community was determined. Four types of solar collectors were investigated. The single glass selective collector proved to be the most cost effective collector in all the above applications, provided the the additional cost for the selective coating is not more than 20DM/cu. From the results of the analysis certain recommendations were derived, which can improve the rapid implementation of solar heating systems into the market.