Estimation of shelf life of natural rubber latex exam-gloves based on creep behavior.

PubMed

Das, Srilekha Sarkar; Schroeder, Leroy W

2008-05-01

Samples of full-length glove-fingers cut from chlorinated and nonchlorinated latex medical examination gloves were aged for various times at several fixed temperatures and 25% relative humidity. Creep testing was performed using an applied stress of 50 kPa on rectangular specimens (10 mm x 8 mm) of aged and unaged glove fingers as an assessment of glove loosening during usage. Variations in creep curves obtained were compared to determine the threshold aging time when the amount of creep became larger than the initial value. These times were then used in various models to estimate shelf lives at lower temperatures. Several different methods of extrapolation were used for shelf-life estimation and comparison. Neither Q-factor nor Arrhenius activation energies, as calculated from 10 degrees C interval shift factors, were constant over the temperature range; in fact, both decreased at lower temperatures. Values of Q-factor and activation energies predicted up to 5 years of shelf life. Predictions are more sensitive to values of activation energy as the storage temperature departs from the experimental aging data. Averaging techniques for prediction of average activation energy predicted the longest shelf life as the curvature is reduced. Copyright 2007 Wiley Periodicals, Inc.

Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

DOE PAGES

Xiong, Qingang; Zhang, Jingchao; Wiggins, Gavin; ...

2015-12-03

We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting themore » reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.« less

Essays in the Economics of Energy Development and Disamenities

NASA Astrophysics Data System (ADS)

Rakitan, Timothy J.

This dissertation consists of three essays broadly themed around evaluating the impact of energy infrastructure on local consumers and industries. Taken together, they characterize ways in which the presence of energy activity is reflected in local land and labor market conditions, with a particular focus on the deployment of wind energy generation and shale resource extraction. The first chapter examines the relationship between the placement of wind energy infrastructure and house values and incomes in Iowa. The results suggest that income growth offsets some of the negative house-value effects commonly observed in the evaluation literature, but also that income gains reported in the literature are geographically distributed away from wind farm locations. I conclude that proximity to wind turbines does not increase the real incomes of local residents. The second chapter applies a regional model to county-level wage, house value, employment and energy production data to characterize the economic impact of the U.S. shale boom of the mid-2000s. While the boom has been responsible for wage and employment gains in counties located within the bounds of U.S. shale oil and gas plays, the net effect on house values has been negative. Within the set of energy-producing counties, however, house value declines are mitigated during the boom period as willingness-to-pay for residential space can overcome some of the negative impacts of energy industry activity. I conclude that shale energy extraction is a disamenity at the local level. The third chapter extends the analysis of the impact of the shale boom by examining possible spillovers in agriculture. Using parcel-level data from North Dakota, I analyze rental rates to assess the extent to which oil industry activity affects the returns to agricultural land. While "on-shale" parcels lease at lower rates than parcels located outside the oil fields, I cannot reject the hypothesis that proximity to an oil well has no impact on returns to agricultural land. Since my data examine agricultural surface rents with no associated mineral rights, my results imply that fracking-related house value declines reported in the literature may be due to aesthetic and nuisance considerations rather than lasting local environmental damage.

NREL: U.S.-China Renewable Energy Partnership Publications

Science.gov Websites

storage or to solar photovoltaic (PV) technology, including higher energy value, ancillary services value Partnership (USCREP) activities. 2017 Comparative Analysis and Considerations for PV Interconnection Standards main objectives of this report are to evaluate China's photovoltaic (PV) interconnection standards and

Temperature-Dependent Energy Gap Shift and Thermally Activated Transition in Multilayer CdTe/ZnTe Quantum Dots.

PubMed

Man, Minh Tan; Lee, Hong Seok

2015-10-01

We investigated the influence of growth conditions on carrier dynamics in multilayer CdTe/ZnTe quantum dots (QDs) by monitoring the temperature dependence of the photoluminescence emission energy. The results were analyzed using the empirical Varshni and O'Donnell relations for temperature variation of the energy gap shift. Best fit values showed that the thermally activated transition between two different states occurs due to band low-temperature quenching with values separated by 5.0-6.5 meV. The addition of stack periods in multilayer CdTe/ZnTe QDs plays an important role in the energy gap shift, where the exciton binding energy is enhanced, and, conversely, the exciton-phonon coupling strength is suppressed with an average energy of 19.3-19.8 meV.

Exploring Dietary Kilocalories: An Activity Exemplifying the Personal Value of Science and Mathematics.

ERIC Educational Resources Information Center

Rye, James A.

1999-01-01

Presents an activity that integrates mathematics and science and focuses on estimation, percent, proportionality, ratio, interconverting units, deriving algorithms mathematically, energy transformation, interactions of energy and matter, bioavailability, composition, density, inferring, and data gathering through scientific interpretation.…

Computing the Energy Cost of the Information Transmitted by Model Biological Neurons

NASA Astrophysics Data System (ADS)

Torrealdea, F. J.; Sarasola, C.; d'Anjou, A.; Moujahid, A.

2009-08-01

We assign an energy function to a Hindmarsh-Rose model of a neuron and use it to compute values of average energy consumption during its signalling activity. We also compute values of information entropy of an isolated neuron and of mutual information between two electrically coupled neurons. We find that for the isolated neuron the chaotic signaling regime is the one with the biggest ratio of information entropy to energy consumption. We also find that in the case of electrically coupled neurons there are values of the coupling strength at which the mutual information to energy consumption ratio is maximum, that is, that transmitting at that coupling conditions is energetically less expensive.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

NASA Astrophysics Data System (ADS)

Zhu, Jianjun; Wang, Jianji; Stell, George

2006-10-01

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying the solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.

Crystal growth and electrical properties of CuFeO 2 single crystals

NASA Astrophysics Data System (ADS)

Dordor, P.; Chaminade, J. P.; Wichainchai, A.; Marquestaut, E.; Doumerc, J. P.; Pouchard, M.; Hagenmuller, P.; Ammar, A.

1988-07-01

Delafossite-type CuFeO 2 single crystals have been prepared by a flux method: crystals obtained in a Cu crucible with LiBO 2 as flux are n-type whereas those prepared in a Pt crucible with a Cu 2O flux are p-type. Electrical measurements have revealed that n-type crystals exhibit weak anisotropic conductivities with large activation energies and small mobilities (r.t. values perpendicular and parallel to the c-axis: μ⊥ = 5 × 10 -5 and μ‖ = 10 -7 cm -2 V -1 sec -1). p-type crystals, less anisotropic, are characterized by low activation energies and higher mobilities ( μ⊥ = 34 and μ‖ = 8.9 cm 2 V -1 sec -1). A two -conduction-band model is proposed to account for the difference observed between the energy gap value deduced from photoelectrochemical measurements and the activation energy of the electrical conductivity in the intrinsic domain.

Dependence of Ion Transport on the Electronegativity of the Constituting Atoms in Ionic Crystals.

PubMed

Zhang, Qian; Kaghazchi, Payam

2017-04-19

Ion transport in electrode and electrolyte materials is a key process in Li-based batteries. In this work, we study the mechanism and activation energy of ion transport (Ea ) in rock-salt Li-based LiX (X=Cl, Br, and I) materials. It is found that Ea at low external voltages, where Li-X Schottky pairs are the most favorable defect types, is about 0.42 times the Gibbs energy of formation of LiX compound (ΔGf ). The value of 0.42 is the slope of the electronegativity of anions of binary Li-based materials as a function of ΔGf . At high voltages, where the Fermi level is located very close to the valence band maximum (VBM), electrons can be excited from the VB to Li vacancy-induced states close to the Fermi level. Under this condition, the formation of Li vacancies that are compensated by holes is energetically more favorable than that of Li-X Schottky pairs, and therefore, the activation energies are lower in the former case. The wide range of reported experimental values of activation energies lies between calculated values at low and high voltage regimes. This work motivates further studies on the relation between the activation energy for ionic conductivity in solid materials and the intrinsic ground-state properties of their free atoms. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Coal char oxidation kinetics in air medium

NASA Astrophysics Data System (ADS)

Slyusarskiy, K. V.; Jankovskiy, S. A.; Korotkikh, A. G.; Sorokin, I. V.

2017-01-01

Research on oxidation in air medium process of three different coal chars with various carbon content was presented. The anthracite, T-grade bituminous coal and 2B-grade lignite char powders with particle size less than 80 µm were studied. The coal char oxidation was studied by isothermal method using coupled TG-DSC analyzer Netzsch STA 449 Jupiter F3 in the temperature range 1000-1200 °C. Experiments were carried out at ambient pressure. Volumetric flow rate of oxidation medium into analyzer chamber was 250 ml/min and consisted of oxygen and argon with volumetric ratio 24:1. Based on experimental data, the average rate of carbon oxidation reaction values were defined at each temperature. Kinetic constants (frequency factor and activation energy) of reaction were defined as well via 1st order Arrhenius equation. Activation energy values are in good agreement with the data presented in the literature. Activation energy values for anthracite char are 1.6-1.7 times higher than those for bituminous coal and lignite chars, respectively.

Energy Activities for Junior High Social Studies.

ERIC Educational Resources Information Center

Minnesota State Energy Agency, St. Paul.

The document contains seven learning activities for junior high students on the energy situation. Objectives are to help students gain understanding and knowledge about the relationships between humans and their social and physical environments; solve problems and clarify issues; examine personal beliefs and values; and recognize the relationships…

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

PubMed

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

2017-12-01

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

Dietary intake, physical activity and energy expenditure of Malaysian adolescents.

PubMed

Zalilah, M S; Khor, G L; Mirnalini, K; Norimah, A K; Ang, M

2006-06-01

Paediatric obesity is a public health concern worldwide as it can track into adulthood and increase the risk of adult morbidity and mortality. While the aetiology of obesity is multi-factorial, the roles of diet and physical activity are controversial. Thus, the purpose of this study was to report on the differences in energy intake, diet composition, time spent doing physical activity and energy expenditure among underweight (UW), normal weight (NW) and at-risk of overweight (OW) Malaysian adolescents (317 females and 301 males) aged 11-15 years. This was a cross-sectional study with 6,555 adolescents measured for weights and heights for body mass index (BMI) categorisation. A total of 618 subjects were randomly selected from each BMI category according to gender. The subjects' dietary intake and physical activity were assessed using self-reported three-day food and activity records, respectively. Dietary intake components included total energy and macronutrient intakes. Energy expenditure was calculated as a sum of energy expended for basal metabolic rate and physical activity. Time spent (in minutes) in low, medium and high intensity activities was also calculated. The OW adolescents had the highest crude energy intake and energy expenditure. However, after adjusting for body weight, the OW subjects had the lowest energy intake and energy expenditure (p-value is less than 0.001). The study groups did not differ significantly in time spent for low, medium and high intensity activities. Macronutrient intakes differed significantly only among the girls where the OW group had the highest intakes compared to UW and NW groups (p-value is less than 0.05). All study groups had greater than 30 percent and less than 55 percent of energy intake from fat and carbohydrate, respectively. The data suggested that a combination of low energy expenditure adjusted for body weight and high dietary fat intake may be associated with overweight and obesity among adolescents. To prevent overweight and obesity among children and adolescents, strategies that address eating behaviours and physical activity are required. Various segments of the society must be involved in efforts to promote healthful dietary intakes and active lifestyle in children and adolescents.

Modeling and Analysis of Energy Conservation Scheme Based on Duty Cycling in Wireless Ad Hoc Sensor Network

PubMed Central

Chung, Yun Won; Hwang, Ho Young

2010-01-01

In sensor network, energy conservation is one of the most critical issues since sensor nodes should perform a sensing task for a long time (e.g., lasting a few years) but the battery of them cannot be replaced in most practical situations. For this purpose, numerous energy conservation schemes have been proposed and duty cycling scheme is considered the most suitable power conservation technique, where sensor nodes alternate between states having different levels of power consumption. In order to analyze the energy consumption of energy conservation scheme based on duty cycling, it is essential to obtain the probability of each state. In this paper, we analytically derive steady state probability of sensor node states, i.e., sleep, listen, and active states, based on traffic characteristics and timer values, i.e., sleep timer, listen timer, and active timer. The effect of traffic characteristics and timer values on the steady state probability and energy consumption is analyzed in detail. Our work can provide sensor network operators guideline for selecting appropriate timer values for efficient energy conservation. The analytical methodology developed in this paper can be extended to other energy conservation schemes based on duty cycling with different sensor node states, without much difficulty. PMID:22219676

10 CFR 5.120 - Transfers of property.

Code of Federal Regulations, 2010 CFR

2010-01-01

... operates any education program or activity, and the Federal share of the fair market value of the property... 10 Energy 1 2010-01-01 2010-01-01 false Transfers of property. 5.120 Section 5.120 Energy NUCLEAR REGULATORY COMMISSION NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR ACTIVITIES RECEIVING...

Improving energy audit process and report outcomes through planning initiatives

NASA Astrophysics Data System (ADS)

Sprau Coulter, Tabitha L.

Energy audits and energy models are an important aspect of the retrofit design process, as they provide project teams with an opportunity to evaluate a facilities current building systems' and energy performance. The information collected during an energy audit is typically used to develop an energy model and an energy audit report that are both used to assist in making decisions about the design and implementation of energy conservation measures in a facility. The current lack of energy auditing standards results in a high degree of variability in energy audit outcomes depending on the individual performing the audit. The research presented is based on the conviction that performing an energy audit and producing a value adding energy model for retrofit buildings can benefit from a revised approach. The research was divided into four phases, with the initial three phases consisting of: 1.) process mapping activity - aimed at reducing variability in the energy auditing and energy modeling process. 2.) survey analysis -- To examine the misalignment between how industry members use the top energy modeling tools compared to their intended use as defined by software representatives. 3.) sensitivity analysis -- analysis of the affect key energy modeling inputs are having on energy modeling analysis results. The initial three phases helped define the need for an improved energy audit approach that better aligns data collection with facility owners' needs and priorities. The initial three phases also assisted in the development of a multi-criteria decision support tool that incorporates a House of Quality approach to guide a pre-audit planning activity. For the fourth and final research phase explored the impacts and evaluation methods of a pre-audit planning activity using two comparative energy audits as case studies. In each case, an energy audit professionals was asked to complete an audit using their traditional methods along with an audit which involved them first participating in a pre-audit planning activity that aligned the owner's priorities with the data collection. A comparative analysis was then used to evaluate the effects of the pre-audit planning activity in developing a more strategic method for collecting data and representing findings in an energy audit report to a facility owner. The case studies demonstrated that pre-audit planning has the potential to improve the efficiency of an energy audit process through reductions in transition time waste. The cases also demonstrated the value of audit report designs that are perceived by owners to be project specific vs. generic. The research demonstrated the ability to influence and alter an auditors' behavior through participating in a pre-audit planning activity. It also shows the potential benefits of using the House of Quality as a method of aligning data collection with owner's goals and priorities to develop reports that have increased value.

Forecasting the Solar Drivers of Solar Energetic Particle Events

NASA Technical Reports Server (NTRS)

Falconer, David A.; Moore, Ronald L.; Barghouty, Abdulnasser F.; Khazanov, Igor

2012-01-01

Large flares and fast CMEs are the drivers of the most severe space weather including Solar Energetic Particle Events (SEP Events). Large flares and their co-produced CMEs are powered by the explosive release of free magnetic energy stored in non-potential magnetic fields of sunspot active regions. The free energy is stored in and released from the low-beta regime of the active region's magnetic field above the photosphere, in the chromosphere and low corona. From our work over the past decade and from similar work of several other groups, it is now well established that (1) a proxy of the free magnetic energy stored above the photosphere can be measured from photospheric magnetograms, maps of the measured field in the photosphere, and (2) an active region's rate of production of major CME/flare eruptions in the coming day or so is strongly correlated with its present measured value of the free-energy proxy. These results have led us to use the large database of SOHO/MDI full-disk magnetograms spanning Solar Cycle 23 to obtain empirical forecasting curves that from an active region's present measured value of the free-energy proxy give the active region's expected rates of production of major flares, CMEs, fast CMEs, and SEP Events in the coming day or so (Falconer et al 2011, Space Weather, 9, S04003). We will present these forecasting curves and demonstrate the accuracy of their forecasts. In addition, we will show that the forecasts for major flares and fast CMEs can be made significantly more accurate by taking into account not only the value of the free energy proxy but also the active region's recent productivity of major flares; specifically, whether the active region has produced a major flare (GOES class M or X) during the past 24 hours before the time of the measured magnetogram.

Pyrolysis and kinetic analyses of Camel grass (Cymbopogon schoenanthus) for bioenergy.

PubMed

Mehmood, Muhammad Aamer; Ye, Guangbin; Luo, Huibo; Liu, Chenguang; Malik, Sana; Afzal, Ifrah; Xu, Jianren; Ahmad, Muhammad Sajjad

2017-03-01

The aim of this work was to study the thermal degradation of grass (Cymbopogon schoenanthus) under an inert environment at three heating rates, including 10, 30, and 50°Cmin -1 in order to evaluate its bioenergy potential. Pyrolysis experiments were performed in a simultaneous Thermogravimetry-Differential Scanning Calorimetry analyzer. Thermal data were used to analyze kinetic parameters through isoconversional models of Flynn-Wall-Ozawa (FWO) and Kissenger-Akahira-Sunose (KSA) methods. The pre-exponential factors values have shown the reaction to follow first order kinetics. Activation energy values were shown to be 84-193 and 96-192kJmol -1 as calculated by KSA and FWO methods, respectively. Differences between activation energy and enthalpy of reaction values (∼5 to 6kJmol -1 ) showed product formation is favorable. The Gibb's free energy (173-177kJmol -1 ) and High Heating Value (15.00MJkg -1 ) have shown the considerable bioenergy potential of this low-cost biomass. Copyright © 2016 Elsevier Ltd. All rights reserved.

Man and Energy, Module C. Fourth Grade. Pilot Form.

ERIC Educational Resources Information Center

Pasco County Schools, Dade City, FL.

This booklet is one of a set of learning modules on energy for use by students and teachers in the fourth grade. This module investigates solar energy, ecology, and fossil fuels. Included are laboratory activities and values exercises. (BT)

Catalytic pyrolysis characteristics of scrap printed circuit boards by TG-FTIR.

PubMed

Zhao, Chunhu; Zhang, Xiaoping; Shi, Lin

2017-03-01

In the present work, pyrolysis and catalytic pyrolysis of waste printed circuit boards (WPCBs) was carried out in the coupling of Thermo Gravimetric Analysis and Fourier Transform Infrared Spectroscopy (TG-FTIR) under nitrogen atmosphere. The reaction temperature was increased from 30 to 700°C, while the heating rates were varied from 10 to 40°C/min. Experimental results show that the effect of catalyst on the WPCBs particles pyrolysis was significance. Compared with another two combustion-supporting agents (MgO, CaO), the whole pyrolysis process was optimized when the catalyst ZSM-5 was added into the WPCBs particles. The distributed activation energy model (DAEM) was used to analyze the kinetic parameters of the WPCBs pyrolysis. It was found that values of frequency factor (k 0 ) changed with different activation energy (E) values during pyrolysis process. The activation energy values range from 129.15 to 280.53kJ/mol, and the frequency factor values range from 9.02×10 10 to 4.21×10 22 s -1 . The generated major products for the catalytic pyrolysis of WPCBs were H 2 , CO 2 , CO, H 2 O, phenols and aromatics. Copyright © 2016 Elsevier Ltd. All rights reserved.

Activation Energies of Fragmentations of Disaccharides by Tandem Mass Spectrometry

NASA Astrophysics Data System (ADS)

Kuki, Ákos; Nagy, Lajos; Szabó, Katalin E.; Antal, Borbála; Zsuga, Miklós; Kéki, Sándor

2014-03-01

A simple multiple collision model for collision induced dissociation (CID) in quadrupole was applied for the estimation of the activation energy (Eo) of the fragmentation processes for lithiated and trifluoroacetated disaccharides, such as maltose, cellobiose, isomaltose, gentiobiose, and trehalose. The internal energy-dependent rate constants k(Eint) were calculated using the Rice-Ramsperger-Kassel-Marcus (RRKM) or the Rice-Ramsperger-Kassel (RRK) theory. The Eo values were estimated by fitting the calculated survival yield (SY) curves to the experimental ones. The calculated Eo values of the fragmentation processes for lithiated disaccharides were in the range of 1.4-1.7 eV, and were found to increase in the order trehalose < maltose < isomaltose < cellobiose < gentiobiose.

The economic value of remote sensing of earth resources from space: An ERTS overview and the value of continuity of service. Volume 7: Nonreplenishable natural resources: Minerals, fossil fuels and geothermal energy sources

NASA Technical Reports Server (NTRS)

Lietzke, K. R.

1974-01-01

The application of remotely-sensed information to the mineral, fossil fuel, and geothermal energy extraction industry is investigated. Public and private cost savings are documented in geologic mapping activities. Benefits and capabilities accruing to the ERS system are assessed. It is shown that remote sensing aids in resource extraction, as well as the monitoring of several dynamic phenomena, including disturbed lands, reclamation, erosion, glaciation, and volcanic and seismic activity.

Ligand reorganization and activation energies in nonadiabatic electron transfer reactions

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

Zhu Jianjun; Wang Jianji; Stell, George

2006-10-28

The activation energy and ligand reorganization energy for nonadiabatic electron transfer reactions in chemical and biological systems are investigated in this paper. The free energy surfaces and the activation energy are derived exactly in the general case in which the ligand vibration frequencies are not equal. The activation energy is derived by free energy minimization at the transition state. Our formulation leads to the Marcus-Hush [J. Chem. Phys. 24, 979 (1956); 98, 7170 (1994); 28, 962 (1958)] results in the equal-frequency limit and also generalizes the Marcus-Sumi [J. Chem. Phys. 84, 4894 (1986)] model in the context of studying themore » solvent dynamic effect on electron transfer reactions. It is found that when the ligand vibration frequencies are different, the activation energy derived from the Marcus-Hush formula deviates by 5%-10% from the exact value. If the reduced reorganization energy approximation is introduced in the Marcus-Hush formula, the result is almost exact.« less

Methanol Oxidative Dehydrogenation on Oxide Catalysts: Molecular and Dissociative Routes and Hydrogen Addition Energies as Descriptors of Reactivity

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

Deshlahra, Prashant; Iglesia, Enrique

The oxidative dehydrogenation (ODH) of alkanols on oxide catalysts is generally described as involving H-abstraction from alkoxy species formed via O–H dissociation. Kinetic and isotopic data cannot discern between such routes and those involving kinetically-relevant H-abstraction from undissociated alkanols. Here, we combine such experiments with theoretical estimates of activation energies and entropies to show that the latter molecular routes prevail over dissociative routes for methanol reactions on polyoxometalate (POM) clusters at all practical reaction temperatures. The stability of the late transition states that mediate H-abstraction depend predominantly on the stability of the O–H bond formed, making H-addition energies (HAE) accuratemore » and single-valued descriptors of reactivity. Density functional theory-derived activation energies depend linearly on HAE values at each O-atom location on clusters with a range of composition (H3PMo12, H4SiMo12, H3PW12, H4PV1Mo11, and H4PV1W11); both barriers and HAE values reflect the lowest unoccupied molecular orbital energy of metal centers that accept the electron and the protonation energy of O-atoms that accept the proton involved in the H-atom transfer. Bridging O-atoms form O–H bonds that are stronger than those of terminal atoms and therefore exhibit more negative HAE values and higher ODH reactivity on all POM clusters. For each cluster composition, ODH turnover rates reflect the reactivity-averaged HAE of all accessible O-atoms, which can be evaluated for each cluster composition to provide a rigorous and accurate predictor of ODH reactivity for catalysts with known structure. These relations together with oxidation reactivity measurements can then be used to estimate HAE values and to infer plausible structures for catalysts with uncertain active site structures.« less

Nature's Energy, Module B. Fourth Grade. Pilot Form.

ERIC Educational Resources Information Center

Pasco County Schools, Dade City, FL.

This booklet is one of a set of learning modules on energy for use by students and teachers in the fourth grade. This module examines man's use of fossil fuels, electricity production, and other energy sources. Included are laboratory activities and values exercises. (BT)

Crisis on Mars: Classroom Energy Simulation.

ERIC Educational Resources Information Center

Pribble, Donald A.

1979-01-01

Described in this article is an energy conservation simulation game in which students participate in a space mission to Mars. Activities such as decision making, valuing, and problem solving occur during the game. (SA)

Sarcopenia and physical activity in older male cardiac patients.

PubMed

Izawa, Kazuhiro P; Watanabe, Satoshi; Oka, Koichiro; Kasahara, Yusuke; Morio, Yuji; Hiraki, Koji; Hirano, Yasuyuki; Omori, Yutaka; Suzuki, Norio; Kida, Keisuke; Suzuki, Kengo; Akashi, Yoshihiro J

2016-11-01

There is little information on the association of sarcopenia with physical activity in elderly cardiac patients. This study determined differences in physical activity and cutoff values for physical activity according to the presence or absence of sarcopenia in elderly male cardiac patients. Sixty-seven consecutive men aged ≥65 years with cardiac disease were enrolled. We defined sarcopenia using the European Working Group on Sarcopenia in Older People algorithm. Patients were divided into the sarcopenia group (n=25) and the non-sarcopenia group (n=42). In the patients with and without sarcopenia of physical activities were evaluated to determine cutoff values of physical activity. After adjusting for patient characteristics, both the average daily number of steps (3361.43±793.23 vs. 5991.55±583.57 steps, P=0.021) and the average daily energy expenditure of physical activity (71.84±22.19 vs. 154.57±16.18kcal, P=0.009) were significantly lower in the sarcopenia versus non-sarcopenia group. Receiver-operating characteristic analysis identified a cutoff value for steps of physical activity of 3551.80steps/day for 1 week, with a sensitivity of 0.73 and 1-specificity of 0.44 and a cutoff value for energy expenditure of physical activity of 85.17kcal/day for 1 week, with a sensitivity of 0.73 and 1-specificity of 0.27. Physical activity in the male cardiac patients with sarcopenia was significantly lower than that in those without sarcopenia. The cutoff values reported here may be useful values to aid in the identification of elderly male cardiac patients with sarcopenia. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Composition Dependence of the Na(+) Ion Conductivity in 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] Mixed Glass Former Glasses: A Structural Interpretation of a Negative Mixed Glass Former Effect.

PubMed

Martin, Steve W; Bischoff, Christian; Schuller, Katherine

2015-12-24

A negative mixed glass former effect (MGFE) in the Na(+) ion conductivity of glass has been found in 0.5Na2S + 0.5[xGeS2 + (1 - x)PS5/2] glasses where the Na(+) ion conductivity is significantly smaller for all of the ternary glasses than either of the binary end-member glasses. The minimum conductivity of ∼0.4 × 10(-6) (Ω cm)(-1) at 25 °C occurs for the x = 0.7 glass. Prior to this observation, the alkali ion conductivity of sulfide glasses at constant alkali concentration, but variable ratio of one glass former for another (x) ternary mixed glass former (MGF) glasses, has always produced a positive MGFE in the alkali ion conductivity; that is, the ternary glasses have always had higher ion conductivities that either of the end-member binary glasses. While the Na(+) ion conductivity exhibits a single global minimum value, the conductivity activation energy exhibits a bimodal double maximum at x ≈ 0.4 and x ≈ 0.7. The modified Christensen-Martin-Anderson-Stuart (CMAS) model of the activation energies reveals the origin of the negative MGFE to be due to an increase in the dielectric stiffness (a decrease in relative dielectric permittivity) of these glasses. When coupled with an increase in the average Na(+) ion jump distance and a slight increase in the mechanical stiffness of the glass, this causes the activation energy to go through maximum values and thereby produce the negative MGFE. The double maximum in the conductivity activation energy is coincident with double maximums in CMAS calculated strain, ΔES, and Coulombic, ΔEC, activation energies. In these ternary glasses, the increase in the dielectric stiffness of the glass arises from a negative deviation of the limiting high frequency dielectric permittivity as compared to the binary end-member glasses. While the CMAS calculated total activation energies ΔEact = ΔES + ΔEC are found to reproduce the overall shape of the composition dependence of the measured ΔEact values, they are consistently smaller than the measured values for all compositions x. The new concept of an effective Madelung constant for the Na(+) ions in glass is introduced, MD(Na(+)), to account for the difference. Calculated MD(Na(+)) values necessary to bring the CMAS and experimental ΔEact values into agreement are in excellent agreement with nominal values for typical oxide crystals containing Na(+). New MD simulations of oxide glasses were performed and were used to calculate MD(Na(+)) values for Na2O + SiO2 glasses for the first time and were found to agree quite well with the values for the sulfide glasses studied here. Insights from the current study have been used to predict and design new MGF systems that may lead to a positive MGFE in the ionic conductivity.

Low effective activation energies for oxygen release from metal oxides: evidence for mass-transfer limits at high heating rates.

PubMed

Jian, Guoqiang; Zhou, Lei; Piekiel, Nicholas W; Zachariah, Michael R

2014-06-06

Oxygen release from metal oxides at high temperatures is relevant to many thermally activated chemical processes, including chemical-looping combustion, solar thermochemical cycles and energetic thermite reactions. In this study, we evaluated the thermal decomposition of nanosized metal oxides under rapid heating (~10(5) K s(-1)) with time-resolved mass spectrometry. We found that the effective activation-energy values that were obtained using the Flynn-Wall-Ozawa isoconversional method are much lower than the values found at low heating rates, indicating that oxygen transport might be rate-determining at a high heating rate. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Negative influence of pKa on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers.

PubMed

Parida, Rakesh; Giri, Santanab

2018-06-15

Strength of acid can be determined by means of pK a value. Attempts have been made to find a relationship between pK a and activation energy barrier for a double proton transfer (DPT) reaction in inorganic acid dimers. Negative influence of pK a is observed on activation energy (E a ) which is contrary to the general convention of pK a . Four different levels of theories with two different basis sets have been used to calculate the activation energy barrier of the DPT reaction in inorganic acid dimers. A model based on first and second order polynomial has been created to find the relationship between activation energy for DPT reaction. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Diffusion and aggregation of subsurface radiation defects in lithium fluoride nanocrystals

NASA Astrophysics Data System (ADS)

Voitovich, A. P.; Kalinov, V. S.; Martynovich, E. F.; Stupak, A. P.; Runets, L. P.

2015-09-01

Lithium fluoride nanocrystals were irradiated by gamma rays at a temperature below the temperature corresponding to the mobility of anion vacancies. The kinetics of the aggregation of radiation-induced defects in subsurface layers of nanocrystals during annealing after irradiation was elucidated. The processes that could be used to determine the activation energy of the diffusion of anion vacancies were revealed. The value of this energy in subsurface layers was obtained. For subsurface layers, the concentrations ratio of vacancies and defects consisting of one vacancy and two electrons was found. The factors responsible for the differences in the values of the activation energies and concentration ratios in subsurface layers and in the bulk of the crystals were discussed.

The photochemical trapping rate from red spectral states in PSI-LHCI is determined by thermal activation of energy transfer to bulk chlorophylls.

PubMed

Jennings, Robert C; Zucchelli, Giuseppe; Croce, Roberta; Garlaschi, Flavio M

2003-03-06

The average fluorescence decay lifetimes, due to reaction centre photochemical trapping, were calculated for wavelengths in the 690- to 770-nm interval from the published fluorescence decay-associated emission spectra for Photosystem I (PSI)-light-harvesting complex of Photosystem I (LHCI) [Biochemistry 39 (2000) 6341] at 280 and 170 K. For 280 K, the overall trapping time at 690 nm is 81 ps and increases with wavelength to reach 103 ps at 770 nm. For 170 K, the 690-nm value is 115 ps, increasing to 458 ps at 770 nm. This underlines the presence of kinetically limiting processes in the PSI antenna (diffusion limited). The explanation of these nonconstant values for the overall trapping time band is sought in terms of thermally activated transfer from the red absorbing states to the "bulk" acceptor chlorophyll (chl) states in the framework of the Arrhenius-Eyring theory. It is shown that the wavelength-dependent "activation energies" come out in the range between 1.35 and 2.7 kcal mol(-1), increasing with the emission wavelength within the interval 710-770 nm. These values are in good agreement with the Arrhenius activation energy determined for the steady-state fluorescence yield over the range 130-280 K for PSI-LHCI. We conclude that the variable trapping time in PSI-LHCI can be accounted for entirely by thermally activated transfer from the low-energy chl states to the bulk acceptor states and therefore that the position of the various red states in the PSI antenna seems not to be of significant importance. The analysis shows that the bulk antenna acceptor states are on the low-energy side of the bulk antenna absorption band.

K-edge energy-based calibration method for photon counting detectors

NASA Astrophysics Data System (ADS)

Ge, Yongshuai; Ji, Xu; Zhang, Ran; Li, Ke; Chen, Guang-Hong

2018-01-01

In recent years, potential applications of energy-resolved photon counting detectors (PCDs) in the x-ray medical imaging field have been actively investigated. Unlike conventional x-ray energy integration detectors, PCDs count the number of incident x-ray photons within certain energy windows. For PCDs, the interactions between x-ray photons and photoconductor generate electronic voltage pulse signals. The pulse height of each signal is proportional to the energy of the incident photons. By comparing the pulse height with the preset energy threshold values, x-ray photons with specific energies are recorded and sorted into different energy bins. To quantitatively understand the meaning of the energy threshold values, and thus to assign an absolute energy value to each energy bin, energy calibration is needed to establish the quantitative relationship between the threshold values and the corresponding effective photon energies. In practice, the energy calibration is not always easy, due to the lack of well-calibrated energy references for the working energy range of the PCDs. In this paper, a new method was developed to use the precise knowledge of the characteristic K-edge energy of materials to perform energy calibration. The proposed method was demonstrated using experimental data acquired from three K-edge materials (viz., iodine, gadolinium, and gold) on two different PCDs (Hydra and Flite, XCounter, Sweden). Finally, the proposed energy calibration method was further validated using a radioactive isotope (Am-241) with a known decay energy spectrum.

Assessment of Uncertainty in the Determination of Activation Energy for Polymeric Materials

NASA Technical Reports Server (NTRS)

Darby, Stephania P.; Landrum, D. Brian; Coleman, Hugh W.

1998-01-01

An assessment of the experimental uncertainty in obtaining the kinetic activation energy from thermogravimetric analysis (TGA) data is presented. A neat phenolic resin, Borden SC1O08, was heated at three heating rates to obtain weight loss vs temperature data. Activation energy was calculated by two methods: the traditional Flynn and Wall method based on the slope of log(q) versus 1/T, and a modification of this method where the ordinate and abscissa are reversed in the linear regression. The modified method produced a more accurate curve fit of the data, was more sensitive to data nonlinearity, and gave a value of activation energy 75 percent greater than the original method. An uncertainty analysis using the modified method yielded a 60 percent uncertainty in the average activation energy. Based on this result, the activation energy for a carbon-phenolic material was doubled and used to calculate the ablation rate In a typical solid rocket environment. Doubling the activation energy increased surface recession by 3 percent. Current TGA data reduction techniques that use the traditional Flynn and Wall approach to calculate activation energy should be changed to the modified method.

Biological Monitoring Density Values

DOE Data Explorer

Horne, John

2017-04-11

Density values from active acoustic measurements at South Energy Test Site. This data correspond to a bottom mounted upward-looking WBAT, deployed from April 19th to September 30th. Samples (175 pings) were collected hourly at 1Hz.

[Evaluation of sustainable development of Dalian Economic and Technological Development Zone based on MuSIASEM theory].

PubMed

Geng, Yong; Liu, Xiao-qing; Zhang, Pan; Liu, Ye

2010-10-01

Based on the theory of multiple-scale integrated assessment of societal and ecosystem metabolism (MuSIASEM), a comprehensive evaluation was made on the human activity time, exosomatic energy input, and added value of Dalian Economic and Technological Development Zone in 2000-2007. During the study period, the life quality of local citizens increased year after year, while the agricultural industry dwindled. Manufacturing industry was still the main pillar industry, but its energy consumption was greater. Service industry was at its early stage, falling behind manufacturing industry. The exosomatic metabolic level of the whole zone and its various industries had an obvious increase, and the energy intensity decreased continuously. With the fact that both the human activity time and the exosomatic energy input had a ceaseless decrease, the economic added value increased steadily, and the zone was under its way towards sustainable development.

DFT study on the isomerization and tautomerism in vitamins B3 (niacin), B5 (pantothenic acid) and B7 (biotin)

NASA Astrophysics Data System (ADS)

Valadbeigi, Younes; Farrokhpour, Hossein; Tabrizchi, Mahmoud

2014-05-01

Isomerization and tautomerism of the three water soluble vitamins including B3, B5 and B7 were studied applying density functional theory using B3LYP method in gas and aqueous phases. Activation energies (Ea), Gibbs free energies of activation (ΔG#), and imaginary frequencies of the transition state structures were calculated for all the isomerization and tautomerism reactions. Activation energies of the neutral → zwitterion (amine-enamine) tautomerism in vitamin B3 were 310-360 kJ/mol where these values for the keto-enol tautomerism were 100-130 kJ/mol. It was found that water molecule catalyzes the tautomerism and decreases the activation energies about 90-160 kJ/mol.

[Energy expenditure of adults in the city of Niterói, state of Rio de Janeiro: nutrition, Physical activity and Health Survey--PNAFS].

PubMed

Dos Anjos, Luiz Antonio; Ferreira, Bianca Catarina Miranda; de Vasconcellos, Mauricio Teixeira Leite; Wahrlich, Vivian

2008-01-01

The accurate assessment of energy expenditure (EE) and of the physical activity level (PAL) is important for establishing the energy requirements (ER) of populations. Little is known about these variables in the Brazilian population. The purpose of the present study was to assess EE and PAL in the adult population (> 20 years) of Niterói, RJ. An adapted version of the MOSPA time-budget questionnaire was used to assess the duration of the daily activities of the subjects. The energy cost of the activities was obtained from the table published by FAO in 2004, expressed as multiples of the basal metabolic rate (BMR) measured by indirect calorimetry. Total daily EE (TDEE) was calculated as the sum of EE of all activities of a typical daily routine. TDEE was higher in males than in females (2382.0 + 38.0 and 1987.1 + 22.9 kcal.day-1 respectively) but women showed higher PAL values (1.70 + 0.02 and 1.75 + 0.01 respectively). ER estimated using a PAL of 1.40 was the best predictor of EE of the population in all nutritional status categories, particularly for males. In conclusion, it seems prudent to use lower PAL values when estimating the ER of the adult population of Niterói. It is also evident that more data on the energy cost of activities must be generated for establishing the ER of the Brazilian population.

Open-wheel race car driving: energy cost for pilots.

PubMed

Beaune, Bruno; Durand, Sylvain; Mariot, Jean-Pierre

2010-11-01

The aim of this study was to evaluate the energy cost of speedway open-wheel race car driving using actimetry. Eight pilot students participated in a training session consisting of 5 successive bouts of around 30 minutes driving at steady speed on the Bugatti speedway of Le Mans (France). Energy expenditure (EE, kcal) was determined continuously by the actimetric method using the standard equation. Energy cost was estimated through physical activity ratio (PAR = EE/BMR ratio, Mets) calculation after basal metabolism rate (BMR, kcal·min-1) estimation. A 1-met PAR value was attributed to the individual BMR of each volunteer. Bout durations and EE were not significantly different between driving bouts. Mean speed was 139.94 ± 2.96 km·h-1. Physical activity ratio values ranged 4.92 ± 0.50 to 5.43 ± 0.47 Mets, corresponding to a 5.27 ± 0.47-Mets mean PAR values and a 1.21 ± 0.41 kcal·min-1 mean BMR value. These results suggest that actimetry is a simple and efficient method for EE and PAR measurements in motor sports. However, further studies are needed in the future to accurately evaluate relationships between PAR and driving intensity or between PAR and race car type.

State energy data report: Statistical tables and technical documentation 1960 through 1979

NASA Astrophysics Data System (ADS)

1981-09-01

All the data of the State Energy Data System (SEDS) is given. The data is used to estimate annual energy consumption by principal energy sources (coal, natural gas, petroleum, electricity), by major end-use sectors (residential, commercial, industrial, transportation, and electric utilities), and by state (50 states, the District of Columbia, and the United States). Data is organized alphabetically by energy source (fuel), by end-use sector or energy activity, by type of data and by state. Twenty data values are associated with each fuel-sector-type state grouping representing positionally the years 1960 through 1979. Data values in the file are expressed either as physical units, British thermal units, physical to Btu conversion factors or share factors.

Solar Wind Implantation into Lunar Regolith: Hydrogen Retention in a Surface with Defects

NASA Technical Reports Server (NTRS)

Farrell, W. M.; Hurley, D. M.; Zimmerman, M. I.

2014-01-01

Solar wind protons are implanted directly into the top 100 nm of the lunar near-surface region, but can either quickly diffuse out of the surface or be retained, depending upon surface temperature and the activation energy, U, associated with the implantation site. In this work, we explore the distribution of activation energies upon implantation and the associated hydrogen-retention times; this for comparison with recent observation of OH on the lunar surface. We apply a Monte Carlo approach: for simulated solar wind protons at a given local time, we assume a distribution of U values with a central peak, U(sub c) and width, U(sub w), and derive the fraction retained for long periods in the near-surface. We find that surfaces characterized by a distribution with predominantly large values of U (greater than 1 eV) like that expected at defect sites will retain implanted H (to likely form OH). Surfaces with the distribution predominantly at small values of U (less than 0.2 eV) will quickly diffuse away implanted H. However, surfaces with a large portion of activation energies between 0.3 eV less than U less than 0.9 eV will tend to be H-retentive in cool conditions but transform into H-emissive surfaces when warmed (as when the surface rotates into local noon). These mid-range activation energies give rise to a diurnal effect with diffusive loss of H at noontime.

Synthesis, antimicrobial activity and advances in structure-activity relationships (SARs) of novel tri-substituted thiazole derivatives.

PubMed

Reddy, Guda Mallikarjuna; Garcia, Jarem Raul; Reddy, Vemulapati Hanuman; de Andrade, Ageo Meier; Camilo, Alexandre; Pontes Ribeiro, Renan Augusto; de Lazaro, Sergio Ricardo

2016-11-10

Trisubstituted thiazoles were synthesized and studied for their antimicrobial activity and supported by theoretical calculations. In addition, MIC, MBC and MFC were also tested. Moreover, the present study was analyzed to scrutinize comprehensive structure-activity relationships. In fact, LUMO orbital energy and orbital orientation was reliable to explain their antibacterial and antifungal assay. Amongst the tested compounds, tri-methyl-substituted thiazole compound showed higher antimicrobial activity and low MIC value due to highest LUMO energy. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Determination of antitrypsin activity on agar plates: relationship between antitrypsin and biological value of soybean for trout.

PubMed

Sandholm, M; Smith, R R; Shih, J C; Scott, M L

1976-06-01

A new method is described for determination of antitrypsin activity based on inhibition of trypsin solubilization of calcium caseinate in agar plates. The method was applied to analyze soybeans after graded heat treatments for their antitrypsin content. Biological determination of protein and energy values of the soybean samples showed direct correlation of these values with the destruction of antitrypsin as measured by the new method, using rainbow trout.

From free energy to expected energy: Improving energy-based value function approximation in reinforcement learning.

PubMed

Elfwing, Stefan; Uchibe, Eiji; Doya, Kenji

2016-12-01

Free-energy based reinforcement learning (FERL) was proposed for learning in high-dimensional state and action spaces. However, the FERL method does only really work well with binary, or close to binary, state input, where the number of active states is fewer than the number of non-active states. In the FERL method, the value function is approximated by the negative free energy of a restricted Boltzmann machine (RBM). In our earlier study, we demonstrated that the performance and the robustness of the FERL method can be improved by scaling the free energy by a constant that is related to the size of network. In this study, we propose that RBM function approximation can be further improved by approximating the value function by the negative expected energy (EERL), instead of the negative free energy, as well as being able to handle continuous state input. We validate our proposed method by demonstrating that EERL: (1) outperforms FERL, as well as standard neural network and linear function approximation, for three versions of a gridworld task with high-dimensional image state input; (2) achieves new state-of-the-art results in stochastic SZ-Tetris in both model-free and model-based learning settings; and (3) significantly outperforms FERL and standard neural network function approximation for a robot navigation task with raw and noisy RGB images as state input and a large number of actions. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Energy performance indicators of wastewater treatment: a field study with 17 Portuguese plants.

PubMed

Silva, Catarina; Rosa, Maria João

2015-01-01

The energy costs usually represent the second largest part of the running costs of a wastewater treatment plant (WWTP). It is therefore crucial to increase the energy efficiency of these infrastructures and to implement energy management systems, where quantitative performance metrics, such as performance indicators (PIs), play a key role. This paper presents energy PIs which cover the unit energy consumption, production, net use from external sources and costs, and the results used to validate them and derive their reference values. The results of a field study with 17 Portuguese WWTPs (5-year period) were consistent with the results obtained through an international literature survey on the two key parcels of the energy balance--consumption and production. The unit energy consumption showed an overall inverse relation with the volume treated, and the reference values reflect this relation for trickling filters and for activated sludge systems (conventional, with coagulation/filtration (C/F) and with nitrification and C/F). The reference values of electrical energy production were derived from the methane generation potential (converted to electrical energy) and literature data, whereas those of energy net use were obtained by the difference between the energy consumption and production.

Photocatalytic conversion of CO2 into value-added and renewable fuels

NASA Astrophysics Data System (ADS)

Yuan, Lan; Xu, Yi-Jun

2015-07-01

The increasing energy crisis and the worsening global climate caused by the excessive utilization of fossil fuel have boosted tremendous research activities about CO2 capture, storage and utilization. Artificial photosynthesis that uses solar light energy to convert CO2 to form value-added and renewable fuels such as methane or methanol has been consistently drawing increasing attention. It is like killing two birds with one stone since it can not only reduce the greenhouse effects caused by CO2 emission but also produce value added chemicals for alternative energy supplying. This review provides a brief introduction about the basic principles of artificial photosynthesis of CO2 and the progress made in exploring more efficient photocatalysts from the viewpoint of light harvesting and photogenerated charge carriers boosting. Moreover, the undergoing mechanisms of CO2 photoreduction are discussed with selected examples, in terms of adsorption of reactants, CO2 activation as well as the possible reaction pathways. Finally, perspectives on future research directions and open issues in CO2 photoreduction are outlined.

Combining molecular docking and QSAR studies for modeling the anti-tyrosinase activity of aromatic heterocycle thiosemicarbazone analogues

NASA Astrophysics Data System (ADS)

Dong, Huanhuan; Liu, Jing; Liu, Xiaoru; Yu, Yanying; Cao, Shuwen

2018-01-01

A collection of thirty-six aromatic heterocycle thiosemicarbazone analogues presented a broad span of anti-tyrosinase activities were designed and obtained. A robust and reliable two-dimensional quantitative structure-activity relationship model, as evidenced by the high q2 and r2 values (0.848 and 0.893, respectively), was gained based on the analogues to predict the quantitative chemical-biological relationship and the new modifier direction. Inhibitory activities of the compounds were found to greatly depend on molecular shape and orbital energy. Substituents brought out large ovality and high highest-occupied molecular orbital energy values helped to improve the activity of these analogues. The molecular docking results provided visual evidence for QSAR analysis and inhibition mechanism. Based on these, two novel tyrosinase inhibitors O04 and O05 with predicted IC50 of 0.5384 and 0.8752 nM were designed and suggested for further research.

Application of the thermorheologically complex nonlinear Adam-Gibbs model for the glass transition to molecular motion in hydrated proteins.

PubMed

Hodge, Ian M

2006-08-01

The nonlinear thermorheologically complex Adam Gibbs (extended "Scherer-Hodge") model for the glass transition is applied to enthalpy relaxation data reported by Sartor, Mayer, and Johari for hydrated methemoglobin. A sensible range in values for the average localized activation energy is obtained (100-200 kJ mol(-1)). The standard deviation in the inferred Gaussian distribution of activation energies, computed from the reported KWW beta-parameter, is approximately 30% of the average, consistent with the suggestion that some relaxation processes in hydrated proteins have exceptionally low activation energies.

Linear solvation energy relationships: "rule of thumb" for estimation of variable values

USGS Publications Warehouse

Hickey, James P.; Passino-Reader, Dora R.

1991-01-01

For the linear solvation energy relationship (LSER), values are listed for each of the variables (Vi/100, π*, &betam, αm) for fundamental organic structures and functional groups. We give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper present the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.

Physical Activity in Vietnam: Estimates and Measurement Issues.

PubMed

Bui, Tan Van; Blizzard, Christopher Leigh; Luong, Khue Ngoc; Truong, Ngoc Le Van; Tran, Bao Quoc; Otahal, Petr; Srikanth, Velandai; Nelson, Mark Raymond; Au, Thuy Bich; Ha, Son Thai; Phung, Hai Ngoc; Tran, Mai Hoang; Callisaya, Michele; Gall, Seana

2015-01-01

Our aims were to provide the first national estimates of physical activity (PA) for Vietnam, and to investigate issues affecting their accuracy. Measurements were made using the Global Physical Activity Questionnaire (GPAQ) on a nationally-representative sample of 14706 participants (46.5% males, response 64.1%) aged 25-64 years selected by multi-stage stratified cluster sampling. Approximately 20% of Vietnamese people had no measureable PA during a typical week, but 72.9% (men) and 69.1% (women) met WHO recommendations for PA by adults for their age. On average, 52.0 (men) and 28.0 (women) Metabolic Equivalent Task (MET)-hours/week (largely from work activities) were reported. Work and total PA were higher in rural areas and varied by season. Less than 2% of respondents provided incomplete information, but an additional one-in-six provided unrealistically high values of PA. Those responsible for reporting errors included persons from rural areas and all those with unstable work patterns. Box-Cox transformation (with an appropriate constant added) was the most successful method of reducing the influence of large values, but energy-scaled values were most strongly associated with pathophysiological outcomes. Around seven-in-ten Vietnamese people aged 25-64 years met WHO recommendations for total PA, which was mainly from work activities and higher in rural areas. Nearly all respondents were able to report their activity using the GPAQ, but with some exaggerated values and seasonal variation in reporting. Data transformation provided plausible summary values, but energy-scaling fared best in association analyses.

Atomistic simulations of bulk, surface and interfacial polymer properties

NASA Astrophysics Data System (ADS)

Natarajan, Upendra

In chapter I, quasi-static molecular mechanics based simulations are used to estimate the activation energy of phenoxy rings flips in the amorphous region of a semicrystalline polyimide. Intra and intermolecular contributions to the flip activation energy, the torsional cooperativity accompanying the flip, and the effect of the flip on the motion in the glassy bulk state, are looked at. Also, comparison of the weighted mean activation energy is made with experimental data from solid state NMR measurements; the simulated value being 17.5 kcal/mol., while the experimental value was observed to be 10.5 kcal/mol. Chapter II deals with construction of random copolymer thin films of styrene-butadiene (SB) and styrene-butadiene-acrylonitrile (SBA). The structure and properties of the free surfaces presented by these thin films are analysed by, the atom mass density profiles, backbone bond orientation function, and the spatial distribution of acrylonitrile groups and styrene rings. The surface energies of SB and SBA are calculated using an atomistic equation and are compared with experimental data in the literature. In chapter III, simulations of polymer-polymer interfaces between like and unlike polymers, specifically cis-polybutadiene (PBD) and atatic polypropylene (PP), are presented. The structure of an incompatible polymer-polymer interface, and the estimation of the thermodynamic work of adhesion and interfacial energy between different incompatible polymers, form the focus here. The work of adhesion is calculated using an atomistic equation and is further used in a macroscopic equation to estimate the interfacial energy. The interfacial energy is compared with typical values for other immiscible systems in the literature. The interfacial energy compared very well with interfacial energy values for a few other immiscible hydrocarbon pairs. In chapter IV, the study proceeds to look at the interactions between nonpolar and polar small molecules with SB and SBA thin film surfaces. Toluene, hexadecane and water molecules are separately simulated to interact with SB and SBA surfaces in vacuum. The energetics of interaction are calculated atomistically and used in the atomistic equation to calculate the interfacial energy or the interaction energy. Comparisons with experimental data are not made due to the small concentrations of the molecules on the polymer surface. However, fundamental understanding of the structure of the system and the breakup of the energetics are provided by such a study.

Blackbody Infrared Radiative Dissociation of Bradykinin and Its Analogues: Energetics, Dynamics, and Evidence for Salt-Bridge Structures in the Gas Phase

PubMed Central

Schnier, Paul D.; Price, William D.; Jockusch, Rebecca A.

2005-01-01

Blackbody infrared radiative dissociation (BIRD) spectra of singly and doubly protonated bradykinin and its analogues are measured in a Fourier-transform mass spectrometer. Rate constants for dissociation are measured as a function of temperature with reaction delays up to 600 s. From these data, Arrhenius activation parameters in the zero-pressure limit are obtained. The activation parameters and dissociation products for the singly protonated ions are highly sensitive to small changes in ion structure. The Arrhenius activation energy (Ea) and pre-exponential (or frequency factor, A) of the singly protonated ions investigated here range from 0.6 to 1.4 eV and 105 to 1012 s−1, respectively. For bradykinin and its analogues differing by modification of the residues between the two arginine groups on either end of the molecule, the singly and doubly protonated ions have average activation energies of 1.2 and 0.8 eV, respectively, and average A values of 108 and 1012 s−1, respectively, i.e., the presence of a second charge reduces the activation energy by 0.4 eV and decreases the A value by a factor of 104. This demonstrates that the presence of a second charge can dramatically influence the dissociation dynamics of these ions. The doubly protonated methyl ester of bradykinin has an Ea of 0.82 eV, comparable to the value of 0.84 eV for bradykinin itself. However, this value is 0.21 ± 0.08 eV greater than that of singly protonated methyl ester of bradykinin, indicating that the Coulomb repulsion is not the most significant factor in the activation energy of this ion. Both singly and doubly protonated Lys-bradykinin ions have higher activation energies than the corresponding bradykinin ions indicating that the addition of a basic residue stabilizes these ions with respect to dissociation. Methylation of the carboxylic acid group of the C-terminus reduces the Ea of bradykinin from 1.3 to 0.6 eV and the A factor from 1012 to 105 s−1. This modification also dramatically changes the dissociation products. Similar results are observed for [Ala6]-bradykinin and its methyl ester. These results, in combination with others presented here, provide experimental evidence that the most stable form of singly protonated bradykinin is a salt-bridge structure. PMID:16525512

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

Ching-Yuan Chang; Wen-Tien Tsai; Horng-Chia Lee

Such thermodynamic properties as enthalpy, free energy, and entropy of adsorption have been computed for N,N-dimethylformamide (DMF) vapor on two commercial adsorbents: coconut shell Type PCB of activated carbon and Type DAY of hydrophobic zeolite. The computation is based on the Langmuir adsorption isotherms obtained at 293, 303, and 313 K as reported by Tsai et al. The laden adsorbents were regenerated with hot inert nitrogen gas and studied by thermal gravimetric analysis at three different heating rates. The apparent activation energies (E{sub des}) of thermal desorption were determined by using the Friedman method. The zeolite DAY has an adsorptionmore » potential higher than that of activated carbon PCB as indicated by the more negative value of the adsorption enthalpy of DMF vapor. The average value of E{sub des} of zeolite DAY is larger than that of activated carbon PCB.« less

Probabilistic models for capturing more physicochemical properties on protein-protein interface.

PubMed

Guo, Fei; Li, Shuai Cheng; Du, Pufeng; Wang, Lusheng

2014-06-23

Protein-protein interactions play a key role in a multitude of biological processes, such as signal transduction, de novo drug design, immune responses, and enzymatic activities. It is of great interest to understand how proteins interact with each other. The general approach is to explore all possible poses and identify near-native ones with the energy function. The key issue here is to design an effective energy function, based on various physicochemical properties. In this paper, we first identify two new features, the coupled dihedral angles on the interfaces and the geometrical information on π-π interactions. We study these two features through statistical methods: a mixture of bivariate von Mises distributions is used to model the correlation of the coupled dihedral angles, while a mixture of bivariate normal distributions is used to model the orientation of the aromatic rings on π-π interactions. Using 6438 complexes, we parametrize the joint distribution of each new feature. Then, we propose a novel method to construct the energy function for protein-protein interface prediction, which includes the new features as well as the existing energy items such as dDFIRE energy, side-chain energy, atom contact energy, and amino acid energy. Experiments show that our method outperforms the state-of-the-art methods, ZRANK and ClusPro. We use the CAPRI evaluation criteria, Irmsd value, and Fnat value. On Benchmark v4.0, our method has an average Irmsd value of 3.39 Å and Fnat value of 62%, which improves upon the average Irmsd value of 3.89 Å and Fnat value of 49% for ZRANK, and the average Irmsd value of 3.99 Å and Fnat value of 46% for ClusPro. On the CAPRI targets, our method has an average Irmsd value of 3.56 Å and Fnat value of 42%, which improves upon the average Irmsd value of 4.27 Å and Fnat value of 39% for ZRANK, the average Irmsd value of 5.15 Å and Fnat value of 30% for ClusPro.

Clarifications regarding the use of model-fitting methods of kinetic analysis for determining the activation energy from a single non-isothermal curve.

PubMed

Sánchez-Jiménez, Pedro E; Pérez-Maqueda, Luis A; Perejón, Antonio; Criado, José M

2013-02-05

This paper provides some clarifications regarding the use of model-fitting methods of kinetic analysis for estimating the activation energy of a process, in response to some results recently published in Chemistry Central journal. The model fitting methods of Arrhenius and Savata are used to determine the activation energy of a single simulated curve. It is shown that most kinetic models correctly fit the data, each providing a different value for the activation energy. Therefore it is not really possible to determine the correct activation energy from a single non-isothermal curve. On the other hand, when a set of curves are recorded under different heating schedules are used, the correct kinetic parameters can be clearly discerned. Here, it is shown that the activation energy and the kinetic model cannot be unambiguously determined from a single experimental curve recorded under non isothermal conditions. Thus, the use of a set of curves recorded under different heating schedules is mandatory if model-fitting methods are employed.

Evaluation of the Usability of Selected Questionnaires Assessing Physical Activity in the Prophylaxis of Cardiovascular Diseases.

PubMed

Czeczelewska, Ewa; Czeczelewski, Jan; Wasiluk, Agnieszka; Saczuk, Jerzy

2016-01-01

The main health problem of the Polish population is posed by cardiovascular diseases (CDVD), coronary artery disease (CAD) in particular. Respectively higher physical activity linked with energy expenditure of at least 1000 kcal/week may significantly reduce the risk of CAD development. The protective effect of exercise applies not only to persons from high-risk groups and with diagnosed chronic diseases that increase the risk of the incidence of atherosclerosis and its complications, but also to healthy individuals. The aim of this study was to evaluate the usability of the Seven-Day Physical Activity Recall (SDPAR) and International Physical Activity Questionnaire (IPAQ) in research on the correlation between physical activity and risk factors of cardiovascular diseases. A screening survey, conducted in 2012, included students (n = 340) of the Division of the Academy of Physical Education in Biała Podlaska, aged 18-29 years. Total cholesterol, triglycerides and glucose levels were analyzed, and arterial blood pressure and heart rate were measured. The physical activity of the students was estimated using IPAQ and SDPAR questionnaires. The effect of physical activity on the biochemical blood markers, arterial blood pressure and heart rate was analyzed in groups differing in weekly energy expenditure (WEE). Along with increasing WEE values, calculated with IPAQ and SDPAR questionnaires, tangible descending tendencies were observed in cholesterol concentration in both genders. Significant differences were demonstrated in mean values of the resting heart rate between terciles of women ranked according to the increasing WEE values calculated using IPAQ (p < 0.05) and SDPAR (p < 0.01). Significant (p < 0.05) negative correlations were demonstrated only between the heart rate of women and WEE value calculated with IPAQ (r = -0.223) and SDPAR (r = -0.238). Beneficial changes were observed in the blood lipid profile and in mean resting heart rate values as affected by the higher energy expenditure. The IPAQ and SDPAR may be applied to assess the level of physical activity; however the SDPAR seems to be a more useful tool in CDVD prevention screening.

Energy accounting and optimization for mobile systems

NASA Astrophysics Data System (ADS)

Dong, Mian

Energy accounting determines how much a software process contributes to the total system energy consumption. It is the foundation for evaluating software and has been widely used by operating system based energy management. While various energy accounting policies have been tried, there is no known way to evaluate them directly simply because it is hard to track every hardware use by software in a heterogeneous multi-core system like modern smartphones and tablets. In this thesis, we provide the ground truth for energy accounting based on multi-player game theory and offer the first evaluation of existing energy accounting policies, revealing their important flaws. The proposed ground truth is based on Shapley value, a single value solution to multi-player games of which four axiomatic properties are natural and self-evident to energy accounting. To obtain the Shapley value-based ground truth, one only needs to know if a process is active during the time under question and the system energy consumption during the same time. We further provide a utility optimization formulation of energy management and show, surprisingly, that energy accounting does not matter for existing energy management solutions that control the energy use of a process by giving it an energy budget, or budget based energy management (BEM). We show an optimal energy management (OEM) framework can always outperform BEM. While OEM does not require any form of energy accounting, it is related to Shapley value in that both require the system energy consumption for all possible combination of processes under question. We provide a novel system solution that meet this requirement by acquiring system energy consumption in situ for an OS scheduler period, i.e.,10 ms. We report a prototype implementation of both Shapley value-based energy accounting and OEM based scheduling. Using this prototype and smartphone workload, we experimentally demonstrate how erroneous existing energy accounting policies can be, show that existing BEM solutions are unnecessarily complicated yet underperforming by 20% compared to OEM.

The thermal behaviour of the co-combustion between paper sludge and rice straw.

PubMed

Xie, Zeqiong; Ma, Xiaoqian

2013-10-01

The thermal characteristics and kinetics of paper sludge, rice straw and their blends were evaluated under combustion condition. The paper sludge was blended with rice straw in the range of 10-95 wt.% to investigate their co-combustion behaviour. There was significant interaction between rice straw and paper sludge in high temperature. The combustion of paper sludge and rice straw could be divided into two stages. The value of the activation energy obtained by the Friedman and the Ozawa-Flynn-Wall (OFW) first decreased and then increased with the conversion degree rising. The average activation energy did not monotonically decrease with increasing the percentage of rice straw in the blends. When the percentage of rice straw in the blends was 80%, the value of the average activation energy was the smallest, which was 139 kJ/mol obtained by OFW and 132 kJ/mol obtained by Friedman, respectively. Copyright © 2013 Elsevier Ltd. All rights reserved.

Considerations for NSLS-II Synchrotron Radiation Protection When Operating Damping Wigglers at Low Machine Energy

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

Seletskiy, S.; Podobedov, B.

2015-12-30

The NSLS-II storage ring vacuum chamber, including frontends (FE) and beamlines (BL), is protected from possible damage from synchrotron radiation (SR) emitted from insertion devices (IDs) by a dedicated active interlock system (AIS). The system monitors electron beam position and angle and triggers a beam dump if the beam orbit is outside of the active interlock envelope (AIE). The AIE was calculated under the assumptions of 3 GeV beam energy and ID gaps set to their minimum operating values (i.e. “fully closed”). Recently it was proposed to perform machine studies that would ramp the stored beam energy significantly below themore » nominal operational value of 3 GeV. These studies may potentially include the use of NSLS-II damping wigglers (DWs) for electron beam emittance reduction and control.« less

Electrical screening procedure for solid ionic conductors

NASA Technical Reports Server (NTRS)

Kautz, H. E.; Singer, J.; Fielder, W. L.; Fordyce, J. S.

1973-01-01

An electrical screening method has been developed for preliminary evaluation of polycrystalline specimens of candidates for use as solid ionic conductive electrolytes in batteries. The procedure measures dielectric loss and capacitance, from which are calculated an ac conductivity attributed provisionally to ions and an activation energy for that conductivity. Electronic conductivity is directly measured. The screening procedure applied to sodium beta-alumina yielded acceptable values for conductivity and activation energy.

Pigment and color stability of beetroot betalains in cow milk during thermal treatment.

PubMed

Güneşer, Onur

2016-04-01

Thermal stability of beetroot betalains in cow milk was determined during heating at 70-90 °C. Changes in color values of colored milk were also investigated. Degradation of betalains followed first order kinetics while changes of L(∗), Hue angle and Chroma values fitted zero order and first order kinetic, respectively. Reaction rate for degradation of betalains, L(∗), Hue angle and Chroma values ranged between 1.588-30.975 × 10(-3) min(-1), 90.50-379.75 L(∗)min(-1), 0.581-5.008 Hue anglemin(-1) and 3.250-19.750 × 10(-3) min(-1), respectively. Between 70 and 90 °C, activation energy for the degradation of betalains was 42.449 kJ mol(-1). L(∗) values was more stable than Hue angle and Chroma color values in colored milk during heating. 74.150 kJ mol(-1), 111.174 kJ mol(-1) and 93.311 kJ mol(-1) of activation energy values were found for L(∗), Hue angle and Chroma values of milk, respectively. Significant positive and negative linear correlations were determined between betalains and color values. Multiple regression models were also established to predict the content of betalains in milk during thermal process by using color values. Copyright © 2015 Elsevier Ltd. All rights reserved.

Physical Activity in Vietnam: Estimates and Measurement Issues

PubMed Central

Bui, Tan Van; Blizzard, Christopher Leigh; Luong, Khue Ngoc; Truong, Ngoc Le Van; Tran, Bao Quoc; Otahal, Petr; Srikanth, Velandai; Nelson, Mark Raymond; Au, Thuy Bich; Ha, Son Thai; Phung, Hai Ngoc; Tran, Mai Hoang; Callisaya, Michele; Gall, Seana

2015-01-01

Introduction Our aims were to provide the first national estimates of physical activity (PA) for Vietnam, and to investigate issues affecting their accuracy. Methods Measurements were made using the Global Physical Activity Questionnaire (GPAQ) on a nationally-representative sample of 14706 participants (46.5% males, response 64.1%) aged 25−64 years selected by multi-stage stratified cluster sampling. Results Approximately 20% of Vietnamese people had no measureable PA during a typical week, but 72.9% (men) and 69.1% (women) met WHO recommendations for PA by adults for their age. On average, 52.0 (men) and 28.0 (women) Metabolic Equivalent Task (MET)-hours/week (largely from work activities) were reported. Work and total PA were higher in rural areas and varied by season. Less than 2% of respondents provided incomplete information, but an additional one-in-six provided unrealistically high values of PA. Those responsible for reporting errors included persons from rural areas and all those with unstable work patterns. Box-Cox transformation (with an appropriate constant added) was the most successful method of reducing the influence of large values, but energy-scaled values were most strongly associated with pathophysiological outcomes. Conclusions Around seven-in-ten Vietnamese people aged 25–64 years met WHO recommendations for total PA, which was mainly from work activities and higher in rural areas. Nearly all respondents were able to report their activity using the GPAQ, but with some exaggerated values and seasonal variation in reporting. Data transformation provided plausible summary values, but energy-scaling fared best in association analyses. PMID:26485044

Wavelengths, f-Values, and Cross Sections in the UV Spectra of Astrophysical Atoms, Ions, and Molecules

NASA Technical Reports Server (NTRS)

Crane, Phil (Technical Monitor); Raymond, John C.; Parkinson, W. H.

2004-01-01

Contents include the following: Improved UV wavelengths, energy levels, and f-values for iron group ions. Update of Kurucz database of wavelengths and f-values. Publication of improved UV photodissociation cross sections for H2O. UV photoabsorption cross sections for CO bands. Service Activities and Data Outreach.

A non-ideal portal frame energy harvester controlled using a pendulum

NASA Astrophysics Data System (ADS)

Iliuk, I.; Balthazar, J. M.; Tusset, A. M.; Piqueira, J. R. C.; Rodrigues de Pontes, B.; Felix, J. L. P.; Bueno, Á. M.

2013-09-01

A model of energy harvester based on a simple portal frame structure is presented. The system is considered to be non-ideal system (NIS) due to interaction with the energy source, a DC motor with limited power supply and the system structure. The nonlinearities present in the piezoelectric material are considered in the piezoelectric coupling mathematical model. The system is a bi-stable Duffing oscillator presenting a chaotic behavior. Analyzing the average power variation, and bifurcation diagrams, the value of the control variable that optimizes power or average value that stabilizes the chaotic system in the periodic orbit is determined. The control sensitivity is determined to parametric errors in the damping and stiffness parameters of the portal frame. The proposed passive control technique uses a simple pendulum to tuned to the vibration of the structure to improve the energy harvesting. The results show that with the implementation of the control strategy it is possible to eliminate the need for active or semi active control, usually more complex. The control also provides a way to regulate the energy captured to a desired operating frequency.

PHYSICAL ACTIVITY INDEX FOR CHILDREN: A COMPARISON OF LITERATURE VALUES AND EPA'S CHAD

EPA Science Inventory

The physical activity index (PAI) is a measure of an individual's energy expenditure level (and thus oxygen consumption) calculated as a time-weighted average of metabolic equivalents (METS) over the individual's activities. Many exposure models rely upon EPA's CHAD data base to ...

In-depth investigation on the pyrolysis kinetics of raw biomass. Part I: kinetic analysis for the drying and devolatilization stages.

PubMed

Chen, Dengyu; Zheng, Yan; Zhu, Xifeng

2013-03-01

An in-depth investigation was conducted on the kinetic analysis of raw biomass using thermogravimetric analysis (TGA), from which the activation energy distribution of the whole pyrolysis process was obtained. Two different stages, namely, drying stage (Stage I) and devolatilization stage (Stage II), were shown in the pyrolysis process in which the activation energy values changed with conversion. The activation energy at low conversions (below 0.15) in the drying stage ranged from 10 to 30 kJ/mol. Such energy was calculated using the nonisothermal Page model, known as the best model to describe the drying kinetics. Kinetic analysis was performed using the distributed activation energy model in a wide range of conversions (0.15-0.95) in the devolatilization stage. The activation energy first ranged from 178.23 to 245.58 kJ/mol and from 159.66 to 210.76 kJ/mol for corn straw and wheat straw, respectively, then increasing remarkably with an irregular trend. Copyright © 2012 Elsevier Ltd. All rights reserved.

Distribution of apparent activation energy counterparts during thermo - And thermo-oxidative degradation of Aronia melanocarpa (black chokeberry).

PubMed

Janković, Bojan; Marinović-Cincović, Milena; Janković, Marija

2017-09-01

Kinetics of degradation for Aronia melanocarpa fresh fruits in argon and air atmospheres were investigated. The investigation was based on probability distributions of apparent activation energy of counterparts (ε a ). Isoconversional analysis results indicated that the degradation process in an inert atmosphere was governed by decomposition reactions of esterified compounds. Also, based on same kinetics approach, it was assumed that in an air atmosphere, the primary compound in degradation pathways could be anthocyanins, which undergo rapid chemical reactions. A new model of reactivity demonstrated that, under inert atmospheres, expectation values for ε a occured at levels of statistical probability. These values corresponded to decomposition processes in which polyphenolic compounds might be involved. ε a values obeyed laws of binomial distribution. It was established that, for thermo-oxidative degradation, Poisson distribution represented a very successful approximation for ε a values where there was additional mechanistic complexity and the binomial distribution was no longer valid. Copyright © 2017 Elsevier Ltd. All rights reserved.

Generalized first-order kinetic model for biosolids decomposition and oxidation during hydrothermal treatment.

PubMed

Shanableh, A

2005-01-01

The main objective of this study was to develop generalized first-order kinetic models to represent hydrothermal decomposition and oxidation of biosolids within a wide range of temperatures (200-450 degrees C). A lumping approach was used in which oxidation of the various organic ingredients was characterized by the chemical oxygen demand (COD), and decomposition was characterized by the particulate (i.e., nonfilterable) chemical oxygen demand (PCOD). Using the Arrhenius equation (k = k(o)e(-Ea/RT)), activation energy (Ea) levels were derived from 42 continuous-flow hydrothermal treatment experiments conducted at temperatures in the range of 200-450 degrees C. Using predetermined values for k(o) in the Arrhenius equation, the activation energies of the various organic ingredients were separated into 42 values for oxidation and a similar number for decomposition. The activation energy values were then classified into levels representing the relative ease at which the organic ingredients of the biosolids were oxidized or decomposed. The resulting simple first-order kinetic models adequately represented, within the experimental data range, hydrothermal decomposition of the organic particles as measured by PCOD and oxidation of the organic content as measured by COD. The modeling approach presented in the paper provide a simple and general framework suitable for assessing the relative reaction rates of the various organic ingredients of biosolids.

A kinetic analysis of DNA ejection from tailed phages revealing the prerequisite activation energy.

PubMed

Raspaud, Eric; Forth, Thomas; São-José, Carlos; Tavares, Paulo; de Frutos, Marta

2007-12-01

All tailed bacteriophages follow the same general scheme of infection: they bind to their specific host receptor and then transfer their genome into the bacterium. DNA translocation is thought to be initiated by the strong pressure due to DNA packing inside the capsid. However, the exact mechanism by which each phage controls its DNA ejection remains unknown. Using light scattering, we analyzed the kinetics of in vitro DNA release from phages SPP1 and lambda (Siphoviridae family) and found a simple exponential decay. The ejection characteristic time was studied as a function of the temperature and found to follow an Arrhenius law, allowing us to determine the activation energy that governs DNA ejection. A value of 25-30 kcal/mol is obtained for SPP1 and lambda, comparable to the one measured in vitro for T5 (Siphoviridae) and in vivo for T7 (Podoviridae). This suggests similar mechanisms of DNA ejection control. In all tailed phages, the opening of the connector-tail channel is needed for DNA release and could constitute the limiting step. The common value of the activation energy likely reflects the existence for all phages of an optimum value, ensuring a compromise between efficient DNA delivery and high stability of the virus.

Transport properties of active Brownian particles in a modified energy-depot model driven by correlated noises

NASA Astrophysics Data System (ADS)

Guan, Lin; Fang, Yuwen; Li, Kongzhai; Zeng, Chunhua; Yang, Fengzao

2018-09-01

In this paper, we investigate the role of correlated multiplicative (κ1) and additive (κ2) noises in a modified energy conversion depot model, at which it is added a linear term in the conversion of internal energy of active Brownian particles (ABPs). The linear term (a1 ≠ 0 . 0) in energy conversion model breaks the symmetry of the potential to generate motion of the ABPs with a net transport velocity. Adopt a nonlinear Langevin approach, the transport properties of the ABPs have been discussed, and our results show that: (i) the transport velocity <υ1 > of the ABPs are always positive whether the correlation intensity λ = 0 . 0 or not; (ii) for a small value of the multiplicative noise intensity κ1, the variation of <υ1 > with λ shows a minimum, there exists an optimal value of the correlation intensity λ at which the <υ1 > of the ABPs is minimized. But for a large value of κ1, the <υ1 > monotonically decreases; (iii) the transport velocity <υ1 > increases with the increase of the κ1 or κ2, i.e., the multiplicative or additive noise can facilitate the transport of the ABPs; and (iv) the effective diffusion increases with the increase of a1, namely, the linear term in modified energy conversion model of the ABPs can enhance the diffusion of the ABPs.

Organic electroluminescent devices and method for improving energy efficiency and optical stability thereof

DOEpatents

Heller, Christian Maria

2004-04-27

An organic electroluminescent device ("OELD") has a controllable brightness, an improved energy efficiency, and stable optical output at low brightness. The OELD is activated with a series of voltage pulses, each of which has a maximum voltage value that corresponds to the maximum power efficiency when the OELD is activated. The frequency of the pulses, or the duty cycle, or both are chosen to provide the desired average brightness.

Physiological characteristics of America's Cup sailors.

PubMed

Bernardi, Marco; Quattrini, Filippo M; Rodio, Angelo; Fontana, Giuseppe; Madaffari, Andrea; Brugnoli, Marco; Marchetti, Marco

2007-08-01

The aim of this study was to assess the physiological profile of America's Cup grinders and mastmen, by measuring energy expenditure during sailing and assessing their aerobic and anaerobic fitness. The study focused on estimating the energy used during grinding activity, by measuring oxygen uptake (VO(2)) during sail setting in real sailing conditions. In the laboratory, using an arm-cranking ergometer, we measured VO(2peak) during an incremental maximal exercise test and total energy expended during the effort and recovery phases of an all-out test that simulated grinding activity, in six grinders and mastmen and ten sailors of the same crew. Total energy used during grinding corresponded to 45% (s = 9) and 51% (s = 5) of that used in the all-out test (234 kJ, s = 21.7) for tacks and gybes, respectively. In both grinding activity and the all-out test, VO(2) increased during and after the effort. The "VO(2) top value" was 53% (s = 8.6), 68% (s = 5.5), and 78% (s = 3.1) of VO(2peak) (4.7 l . min(-1), s = 0.43) in tacks, gybes, and the all-out test, respectively. During fast sequences of grinding activity, the "VO(2) top value" reached 65% (s = 7.1) VO(2peak) in tacks and 91% (s = 3.3) VO(2peak) in gybes. Our results suggest that grinders and mastmen are characterized by a high anaerobic capacity but their performance can be improved by powering aerobic fitness, to increase this energy contribution to all-out efforts and to guarantee fast recovery when grinding activity is repeated with short rest intervals.

Blackbody infrared radiative dissociation of bradykinin and its analogues: energetics, dynamics, and evidence for salt-bridge structures in the gas phase.

PubMed

Schnier, P D; Price, W D; Jockusch, R A; Williams, E R

1996-07-31

Blackbody infrared radiative dissociation (BIRD) spectra of singly and doubly protonated bradykinin and its analogues are measured in a Fourier-transform mass spectrometer. Rate constants for dissociation are measured as a function of temperature with reaction delays up to 600 s. From these data, Arrhenius activation parameters in the zero-pressure limit are obtained. The activation parameters and dissociation products for the singly protonated ions are highly sensitive to small changes in ion structure. The Arrhenius activation energy (E(a)) and pre-exponential (or frequency factor, A) of the singly protonated ions investigated here range from 0.6 to 1.4 eV and 10(5) to 10(12) s(-1), respectively. For bradykinin and its analogues differing by modification of the residues between the two arginine groups on either end of the molecule, the singly and doubly protonated ions have average activation energies of 1.2 and 0.8 eV, respectively, and average A values of 10(8) and 10(12) s(-1), respectively, i.e., the presence of a second charge reduces the activation energy by 0.4 eV and decreases the A value by a factor of 10(4). This demonstrates that the presence of a second charge can dramatically influence the dissociation dynamics of these ions. The doubly protonated methyl ester of bradykinin has an E(a) of 0.82 eV, comparable to the value of 0.84 eV for bradykinin itself. However, this value is 0.21 +/- 0.08 eV greater than that of singly protonated methyl ester of bradykinin, indicating that the Coulomb repulsion is not the most significant factor in the activation energy of this ion. Both singly and doubly protonated Lys-bradykinin ions have higher activation energies than the corresponding bradykinin ions indicating that the addition of a basic residue stabilizes these ions with respect to dissociation. Methylation of the carboxylic acid group of the C-terminus reduces the E(a) of bradykinin from 1.3 to 0.6 eV and the A factor from 1012 to 105 s(-1). This modification also dramatically changes the dissociation products. Similar results are observed for [Ala(6)]-bradykinin and its methyl ester. These results, in combination with others presented here, provide experimental evidence that the most stable form of singly protonated bradykinin is a salt-bridge structure.

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.

PubMed

Changala, P Bryan; Nguyen, T Lam; Baraban, Joshua H; Ellison, G Barney; Stanton, John F; Bross, David H; Ruscic, Branko

2017-11-22

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ± 0.005 eV (reanalysis of photoelectron spectrum), and 10.645 ± 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 ± 0.006 eV, which tends to bring them into even closer alignment with the purely theoretical value. Detailed analysis of this fundamental quantity by the Active Thermochemical Tables approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.

Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

DOE PAGES

Changala, P. Bryan; Nguyen, T. Lam; Baraban, Joshua H.; ...

2017-09-07

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically-assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ± 0.005 eV (reanalysis of photoelectron spectrum) and 10.645 ± 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 ± 0.006 eV, which tends to bring them into even closer alignment with the purely theoreticalmore » value. As a result, detailed analysis of this fundamental quantity by the Active Thermochemical Tables (ATcT) approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.« less

Seismicity and eruptive activity at Fuego Volcano, Guatemala: February 1975 -January 1977

USGS Publications Warehouse

Yuan, A.T.E.; McNutt, S.R.; Harlow, D.H.

1984-01-01

We examine seismic and eruptive activity at Fuego Volcano (14??29???N, 90?? 53???W), a 3800-m-high stratovolcano located in the active volcanic arc of Guatemala. Eruptions at Fuego are typically short-lived vulcanian eruptions producing ash falls and ash flows of high-alumina basalt. From February 1975 to December 1976, five weak ash eruptions occurred, accompanied by small earthquake swarms. Between 0 and 140 (average ??? 10) A-type or high-frequency seismic events per day with M > 0.5 were recorded during this period. Estimated thermal energies for each eruption are greater by a factor of 106 than cumulative seismic energies, a larger ratio than that reported for other volcanoes. Over 4000 A-type events were recorded January 3-7, 1977 (cumulative seismic energy ??? 109 joules), yet no eruption occurred. Five 2-hour-long pulses of intense seismicity separated by 6-hour intervals of quiescence accounted for the majority of events. Maximum likelihood estimates of b-values range from 0.7 ?? 0.2 to 2.1 ?? 0.4 with systematically lower values corresponding to the five intense pulses. The low values suggest higher stress conditions. During the 1977 swarm, a tiltmeter located 6 km southeast of Fuego recorded a 14 ?? 3 microradian tilt event (down to SW). This value is too large to represent a simple change in the elastic strain field due to the earthquake swarm. We speculate that the earthquake swarm and tilt are indicative of subsurface magma movement. ?? 1984.

CARBON EMISSIONS ECONOMIC INTENSITY INDEX (CEEII)

EPA Science Inventory

The core concept of the CEEII is to understand, at the state level, the carbon emissions from energy consumption in relation to the value of the activity that generates the emissions. The CEEII treats carbon emissions as an input to producing the activity’s value and assesses th...

Extinction cross-section suppression and active acoustic invisibility cloaking

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2017-10-01

Invisibility in its canonical form requires rendering a zero extinction cross-section (or energy efficiency) from an active or a passive object. This work demonstrates the successful theoretical realization of this physical effect for an active cylindrically radiating acoustic body, undergoing periodic axisymmetric harmonic vibrations near a flat rigid boundary. Radiating, amplification and extinction cross-sections of the active source are defined. Assuming monopole and dipole modal oscillations of the circular source, conditions are found where the extinction energy efficiency factor of the active source vanishes, achieving total invisibility with minimal influence of the source size. It also takes positive or negative values, depending on its size and distance from the boundary. Moreover, the amplification energy efficiency factor is negative for the acoustically-active source. These effects also occur for higher-order modal oscillations of the active source. The results find potential applications in the development of acoustic cloaking devices and invisibility.

Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

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

Monet, Giath; Bacon, David J; Osetskiy, Yury N

2010-01-01

Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The resultsmore » confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.« less

Sintering activation energy MoSi2-WSi2-Si3N4 ceramic

NASA Astrophysics Data System (ADS)

Titov, D. D.; Lysenkov, A. S.; Kargin, Yu F.; Frolova, M. G.; Gorshkov, V. A.; Perevislov, S. N.

2018-04-01

The activation energy of sintering process was calculated based on dilatometric studies of shrinkage processes (Mo,W)Si2 + Si3N4 composite ceramic. (Mo,W)Si2 powders was obtained by solid-phase solutions of 70 wt% MoSi2 and 30 wt% WSi2 by SHS in the ISMAN RAS. The concentration rate Si3N4 was from 1 to 15 wt.%. The sintering was carried out to 1850°C in Ar atmosphere the heating rate of 5, 10, 12 and 15°C/min by the way of dilatometer tests. Based on the differential kinetic analysis method (Friedman’s method), the sintering process activation energy of (Mo,W)Si2 + Si3N4 were calculated. The two-stage sintering process and the dependence of the activation energy on the Si3N4 content was shown. Average value of 370 kJ/mol for Q was obtained.

An empirical model of electron and ion fluxes derived from observations at geosynchronous orbit

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

Denton, M. H.; Thomsen, M. F.; Jordanova, V. K.

Knowledge of the plasma fluxes at geosynchronous orbit is important to both scientific and operational investigations. We present a new empirical model of the ion flux and the electron flux at geosynchronous orbit (GEO) in the energy range ~1 eV to ~40 keV. The model is based on a total of 82 satellite-years of observations from the Magnetospheric Plasma Analyzer instruments on Los Alamos National Laboratory satellites at GEO. These data are assigned to a fixed grid of 24 local-times and 40 energies, at all possible values of Kp. Bi-linear interpolation is used between grid points to provide the ionmore » flux and the electron flux values at any energy and local-time, and for given values of geomagnetic activity (proxied by the 3-hour Kp index), and also for given values of solar activity (proxied by the daily F10.7 index). Initial comparison of the electron flux from the model with data from a Compact Environmental Anomaly Sensor II (CEASE-II), also located at geosynchronous orbit, indicate a good match during both quiet and disturbed periods. The model is available for distribution as a FORTRAN code that can be modified to suit user-requirements.« less

An empirical model of electron and ion fluxes derived from observations at geosynchronous orbit

DOE PAGES

Denton, M. H.; Thomsen, M. F.; Jordanova, V. K.; ...

2015-04-01

Knowledge of the plasma fluxes at geosynchronous orbit is important to both scientific and operational investigations. We present a new empirical model of the ion flux and the electron flux at geosynchronous orbit (GEO) in the energy range ~1 eV to ~40 keV. The model is based on a total of 82 satellite-years of observations from the Magnetospheric Plasma Analyzer instruments on Los Alamos National Laboratory satellites at GEO. These data are assigned to a fixed grid of 24 local-times and 40 energies, at all possible values of Kp. Bi-linear interpolation is used between grid points to provide the ionmore » flux and the electron flux values at any energy and local-time, and for given values of geomagnetic activity (proxied by the 3-hour Kp index), and also for given values of solar activity (proxied by the daily F10.7 index). Initial comparison of the electron flux from the model with data from a Compact Environmental Anomaly Sensor II (CEASE-II), also located at geosynchronous orbit, indicate a good match during both quiet and disturbed periods. The model is available for distribution as a FORTRAN code that can be modified to suit user-requirements.« less

Microinhomogeneities in Semi-Insulating Cd(Zn)Te

DOE PAGES

Fochuk, P.; Nykoniuk, Y.; Zakharuk, Z.; ...

2017-09-04

Here, we investigated the temperature dependences (TDs) in the range of 290-423 K for the Hall constant R H and the Hall carrier mobility μn (σ R H) in semi-insulating Cd 0.9 Zn 0.1 Te:In (CZT) crystals. As-grown, CZT material has nonequilibrium distributions of native and impurity-related defects. Thus, before taking any measurements, the samples were kept inside the test chamber in the dark at 423 K to reach an equilibrium state at T <; 423 K. For all the tested samples, the R H TD could be described by two activation energies. At the transitional point, the TD ofmore » the carrier mobility also changes from “normal” at high temperatures to “exponential” at low temperatures. The latter is a result of the collective effect of drift barriers due to microinhomogeneity. Therefore, only the high-temperature activation energies can be assigned to the ionization energies of the compensated deep donors (ε D). For different samples, the values for ε D 0 (at absolute zero) were found to be in the range of 0.50-0.78 eV, and the degree of donor compensation [D +]/[D] is between 0.3 and 0.98. The low-temperature region, where there are strong effects of crystal microinhomogeneities, cannot be used to characterize the ionization energy of donors. Therefore, we describe the activation energy as ε 1 = ε D - αε b, where ε b is the drift barrier height found from the TD of the carrier mobility and α takes a value close to unity. Values of ε b for our studied samples lie within (0.05-0.35) eV.« less

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

Fochuk, P.; Nykoniuk, Y.; Zakharuk, Z.

Here, we investigated the temperature dependences (TDs) in the range of 290-423 K for the Hall constant R H and the Hall carrier mobility μn (σ R H) in semi-insulating Cd 0.9 Zn 0.1 Te:In (CZT) crystals. As-grown, CZT material has nonequilibrium distributions of native and impurity-related defects. Thus, before taking any measurements, the samples were kept inside the test chamber in the dark at 423 K to reach an equilibrium state at T <; 423 K. For all the tested samples, the R H TD could be described by two activation energies. At the transitional point, the TD ofmore » the carrier mobility also changes from “normal” at high temperatures to “exponential” at low temperatures. The latter is a result of the collective effect of drift barriers due to microinhomogeneity. Therefore, only the high-temperature activation energies can be assigned to the ionization energies of the compensated deep donors (ε D). For different samples, the values for ε D 0 (at absolute zero) were found to be in the range of 0.50-0.78 eV, and the degree of donor compensation [D +]/[D] is between 0.3 and 0.98. The low-temperature region, where there are strong effects of crystal microinhomogeneities, cannot be used to characterize the ionization energy of donors. Therefore, we describe the activation energy as ε 1 = ε D - αε b, where ε b is the drift barrier height found from the TD of the carrier mobility and α takes a value close to unity. Values of ε b for our studied samples lie within (0.05-0.35) eV.« less

Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

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

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.

2016-05-23

The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the moleculemore » were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.« less

Vibrational spectroscopic, structural and nonlinear optical activity studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

2016-05-01

The conformational analysis was carried out for 2-amino-3-chloro-5-trifluoromethylpyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was studied and the first order hyperpolarizability value was computed, which was 3.48 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ACTP molecule is a promising candidate for NLO materials.

Conformational, vibrational spectroscopic and nonlinear optical activity studies on N,N-Di-Boc-2-amino pyridine : A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, R.; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The conformational analysis was carried out for N,N-Di-Boc-2-amino pyridine using potential energy surface (PES) scan and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVTZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program package. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the molecule were carried out. The nonlinear optical (NLO) activity was examined and the first order hyperpolarizability value was computed, which was 2.27 times greater than the urea. The natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the DBAP molecule is a promising candidate for NLO materials.

Adolescence physical activity is associated with higher tibial pQCT bone values in adulthood after 28-years of follow-up--the Cardiovascular Risk in Young Finns Study.

PubMed

Tolonen, S; Sievänen, H; Mikkilä, V; Telama, R; Oikonen, M; Laaksonen, M; Viikari, J; Kähönen, M; Raitakari, O T

2015-06-01

High peak bone mass and strong bone phenotype are known to be partly explained by physical activity during growth but there are few prospective studies on this topic. In this 28-year follow-up of Cardiovascular Risk in Young Finns Study cohort, we assessed whether habitual childhood and adolescence physical activity or inactivity at the age of 3-18 years were associated with adult phenotype of weight-bearing tibia and the risk of low-energy fractures. Baseline physical activity and data on clinical, nutritional and lifestyle factors were assessed separately for females and males aged 3-6-years (N=395-421) and 9-18-years (N=923-965). At the age of 31-46-years, the prevalence of low-energy fractures was assessed with a questionnaire and several tibial traits were measured with pQCT (bone mineral content (BMC; mg), total and cortical cross-sectional areas (mm(2)), trabecular (for the distal site only) and cortical (for the shaft only) bone densities (mg/cm(3)), stress-strain index (SSI; mm(3), for the shaft only), bone strength index (BSI; mg(2)/cm(4), for the distal site only) and the cortical strength index (CSI, for the shaft only)). For the statistical analysis, each bone trait was categorized as below the cohort median or the median and above and the adjusted odds ratios (OR) were determined. In females, frequent physical activity at the age of 9-18-years was associated with higher adulthood values of BSI, total and cortical areas, BMC, CSI and SSI at the tibia independently of many health and lifestyle factors (ORs 0.33-0.53, P≤0.05; P-values for trend 0.002-0.05). Cortical density at the tibial shaft showed the opposite trend (P-value for trend 0.03). Similarly in males, frequent physical activity was associated with higher values of adult total and cortical areas and CSI at the tibia (ORs 0.48-0.53, P≤0.05; P-values for trend 0.01-0.02). However, there was no evidence that childhood or adolescence physical activity was associated with lower risk of low energy fractures during the follow-up. In conclusion, frequent habitual physical activity in adolescence seems to confer benefits on tibial bone size and geometry in adulthood. Copyright © 2015. Published by Elsevier Inc.

Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.

PubMed

Minakata, Daisuke; Crittenden, John

2011-04-15

The hydroxyl radical (HO(•)) is a strong oxidant that reacts with electron-rich sites on organic compounds and initiates complex radical chain reactions in aqueous phase advanced oxidation processes (AOPs). Computer based kinetic modeling requires a reaction pathway generator and predictions of associated reaction rate constants. Previously, we reported a reaction pathway generator that can enumerate the most important elementary reactions for aliphatic compounds. For the reaction rate constant predictor, we develop linear free energy relationships (LFERs) between aqueous phase literature-reported HO(•) reaction rate constants and theoretically calculated free energies of activation for H-atom abstraction from a C-H bond and HO(•) addition to alkenes. The theoretical method uses ab initio quantum mechanical calculations, Gaussian 1-3, for gas phase reactions and a solvation method, COSMO-RS theory, to estimate the impact of water. Theoretically calculated free energies of activation are found to be within approximately ±3 kcal/mol of experimental values. Considering errors that arise from quantum mechanical calculations and experiments, this should be within the acceptable errors. The established LFERs are used to predict the HO(•) reaction rate constants within a factor of 5 from the experimental values. This approach may be applied to other reaction mechanisms to establish a library of rate constant predictions for kinetic modeling of AOPs.

Turbulent breakage of ductile aggregates.

PubMed

Marchioli, Cristian; Soldati, Alfredo

2015-05-01

In this paper we study breakage rate statistics of small colloidal aggregates in nonhomogeneous anisotropic turbulence. We use pseudospectral direct numerical simulation of turbulent channel flow and Lagrangian tracking to follow the motion of the aggregates, modeled as sub-Kolmogorov massless particles. We focus specifically on the effects produced by ductile rupture: This rupture is initially activated when fluctuating hydrodynamic stresses exceed a critical value, σ>σ(cr), and is brought to completion when the energy absorbed by the aggregate meets the critical breakage value. We show that ductile rupture breakage rates are significantly reduced with respect to the case of instantaneous brittle rupture (i.e., breakage occurs as soon as σ>σ(cr)). These discrepancies are due to the different energy values at play as well as to the statistical features of energy distribution in the anisotropic turbulence case examined.

Energy Cost of Free-Play Activities in 10- to 11-Year-Old Children.

PubMed

Mackintosh, Kelly Alexandra; Ridley, Kate; Stratton, Gareth; Ridgers, Nicola D

2016-06-01

This study sought to ascertain the energy expenditure (EE) associated with different sedentary and physically active free-play activities in primary school-aged children. Twenty-eight children (13 boys; 11.4 ± 0.3 years; 1.45 ± 0.09 m; 20.0 ± 4.7 kg∙m-2) from 1 primary school in Northwest England engaged in 6 activities representative of children's play for 10 minutes (drawing, watching a DVD, playground games and free-choice) and 5 minutes (self-paced walking and jogging), with 5 minutes rest between each activity. Gas exchange variables were measured throughout. Resting energy expenditure was measured during 15 minutes of supine rest. Child (Schofield-predicted) MET values for watching a DVD, self-paced jogging and playing reaction ball were significantly higher for girls (P < .05). Utilizing a field-based protocol to examine children's free-living behaviors, these data contribute to the scarcity of information concerning children's EE during play to update the Compendium of Energy Expenditures for Youth.

Activity: Computer Talk.

ERIC Educational Resources Information Center

Clearing: Nature and Learning in the Pacific Northwest, 1985

1985-01-01

Presents an activity in which students create a computer program capable of recording and projecting paper use at school. Includes instructional strategies and background information such as requirements for pounds of paper/tree, energy needs, water consumption, and paper value at the recycling center. A sample program is included. (DH)

The motivation to be sedentary predicts weight change when sedentary behaviors are reduced.

PubMed

Epstein, Leonard H; Roemmich, James N; Cavanaugh, Meghan D; Paluch, Rocco A

2011-02-22

Obesity is correlated with a sedentary lifestyle, and the motivation to be active or sedentary is correlated with obesity. The present study tests the hypothesis that the motivation to be active or sedentary is correlated with weight change when children reduce their sedentary behavior. The motivation to be active or sedentary, changes in weight, and accelerometer assessed physical activity were collected for 55 families with overweight/obese children who participated in a nine-week field study to examine behavior and weight change as a function of reducing sedentary behavior. Children were studied in three 3-week phases, baseline, reduce targeted sedentary behaviors by 25% and reduce targeted sedentary behaviors by 50%. The targeted sedentary behaviors included television, video game playing, video watching, and computer use. The reinforcing value of sedentary behavior but not physical activity, was correlated with weight change, as losing weight was associated with lower reinforcing value of sedentary behaviors. Reducing sedentary behavior was not associated with a significant change in objectively measured physical activity, suggesting the main way in which reducing sedentary behavior influenced weight change is by complementary changes in energy intake. Estimated energy intake supported the hypothesis that reducing sedentary behaviors influences weight by reducing energy intake. These data show that the motivation to be sedentary limits the effects of reducing sedentary behavior on weight change in obese children. © 2011 Epstein et al; licensee BioMed Central Ltd.

Energy efficiency evaluation of hospital building office

NASA Astrophysics Data System (ADS)

Fitriani, Indah; Sangadji, Senot; Kristiawan, S. A.

2017-01-01

One of the strategy employed in building design is reducing energy consumption while maintaining the best comfort zone in building indoor climate. The first step to improve office buildings energy performance by evaluating its existing energy usage using energy consumption intensity (Intensitas Konsumsi Energi, IKE) index. Energy evaluation of office building for hospital dr. Sayidiman at Kabupaten Magetan has been carried out in the initial investigation. The office building is operated with active cooling (air conditioning, AC) and use limited daylighting which consumes 14.61 kWh/m2/month. This IKE value is attributed into a slightly inefficient category. Further investigation was carried out by modeling and simulating thermal energy load and room lighting in every building zone using of Ecotect from Autodesk. Three scenarios of building energy and lighting retrofit have been performed simulating representing energy efficiency using cross ventilation, room openings, and passive cooling. The results of the numerical simulation indicate that the third scenario by employing additional windows, reflector media and skylight exhibit the best result and in accordance with SNI 03-6575-2001 lighting standard. Total thermal load of the existing building which includes fabric gains, indirect solar gains, direct solar gains, ventilation fans, internal gains, inter-zonal gains and cooling load were 162,145.40 kWh. Based on the three scenarios, the thermal load value (kWh) obtained was lowest achieved scenario 2 with the thermal value of 117,539.08 kWh.The final results are interpreted from the total energy emissions evaluated using the Ecotect software, the heating and cooling demand value and specific design of the windows are important factors to determine the energy efficiency of the buildings.

Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications

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

Pérez, E., E-mail: eduper@ele.uva.es; Castán, H.; García, H.

2015-01-12

In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and itmore » is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon.« less

A pocket-sized metabolic analyzer for assessment of resting energy expenditure.

PubMed

Zhao, Di; Xian, Xiaojun; Terrera, Mirna; Krishnan, Ranganath; Miller, Dylan; Bridgeman, Devon; Tao, Kevin; Zhang, Lihua; Tsow, Francis; Forzani, Erica S; Tao, Nongjian

2014-04-01

The assessment of metabolic parameters related to energy expenditure has a proven value for weight management; however these measurements remain too difficult and costly for monitoring individuals at home. The objective of this study is to evaluate the accuracy of a new pocket-sized metabolic analyzer device for assessing energy expenditure at rest (REE) and during sedentary activities (EE). The new device performs indirect calorimetry by measuring an individual's oxygen consumption (VO2) and carbon dioxide production (VCO2) rates, which allows the determination of resting- and sedentary activity-related energy expenditure. VO2 and VCO2 values of 17 volunteer adult subjects were measured during resting and sedentary activities in order to compare the metabolic analyzer with the Douglas bag method. The Douglas bag method is considered the Gold Standard method for indirect calorimetry. Metabolic parameters of VO2, VCO2, and energy expenditure were compared using linear regression analysis, paired t-tests, and Bland-Altman plots. Linear regression analysis of measured VO2 and VCO2 values, as well as calculated energy expenditure assessed with the new analyzer and Douglas bag method, had the following linear regression parameters (linear regression slope LRS0, and R-squared coefficient, r(2)) with p = 0: LRS0 (SD) = 1.00 (0.01), r(2) = 0.9933 for VO2; LRS0 (SD) = 1.00 (0.01), r(2) = 0.9929 for VCO2; and LRS0 (SD) = 1.00 (0.01), r(2) = 0.9942 for energy expenditure. In addition, results from paired t-tests did not show statistical significant difference between the methods with a significance level of α = 0.05 for VO2, VCO2, REE, and EE. Furthermore, the Bland-Altman plot for REE showed good agreement between methods with 100% of the results within ±2SD, which was equivalent to ≤10% error. The findings demonstrate that the new pocket-sized metabolic analyzer device is accurate for determining VO2, VCO2, and energy expenditure. Copyright © 2013 Elsevier Ltd and European Society for Clinical Nutrition and Metabolism. All rights reserved.

Deconstructing thermodynamic parameters of a coupled system from site-specific observables.

PubMed

Chowdhury, Sandipan; Chanda, Baron

2010-11-02

Cooperative interactions mediate information transfer between structural domains of a protein molecule and are major determinants of protein function and modulation. The prevalent theories to understand the thermodynamic origins of cooperativity have been developed to reproduce the complex behavior of a global thermodynamic observable such as ligand binding or enzyme activity. However, in most cases the measurement of a single global observable cannot uniquely define all the terms that fully describe the energetics of the system. Here we establish a theoretical groundwork for analyzing protein thermodynamics using site-specific information. Our treatment involves extracting a site-specific parameter (defined as χ value) associated with a structural unit. We demonstrate that, under limiting conditions, the χ value is related to the direct interaction terms associated with the structural unit under observation and its intrinsic activation energy. We also introduce a site-specific interaction energy term (χ(diff)) that is a function of the direct interaction energy of that site with every other site in the system. When combined with site-directed mutagenesis and other molecular level perturbations, analyses of χ values of site-specific observables may provide valuable insights into protein thermodynamics and structure.

The Effect of Temperature on the Enzyme-Catalyzed Reaction: Insights from Thermodynamics

ERIC Educational Resources Information Center

Aledo, Juan Carlos; Jimenez-Riveres, Susana; Tena, Manuel

2010-01-01

When teaching the effect of temperature on biochemical reactions, the problem is usually oversimplified by confining the thermal effect to the catalytic constant, which is identified with the rate constant of the elementary limiting step. Therefore, only positive values for activation energies and values greater than 1 for temperature coefficients…

Understanding trends in electrochemical carbon dioxide reduction rates

DOE PAGES

Liu, Xinyan; Xiao, Jianping; Peng, Hongjie; ...

2017-05-22

Electrochemical carbon dioxide reduction to fuels presents one of the great challenges in chemistry. Herein we present an understanding of trends in electrocatalytic activity for carbon dioxide reduction over different metal catalysts that rationalize a number of experimental observations including the selectivity with respect to the competing hydrogen evolution reaction. We also identify two design criteria for more active catalysts. The understanding is based on density functional theory calculations of activation energies for electrochemical carbon monoxide reduction as a basis for an electrochemical kinetic model of the process. Furthermore, we develop scaling relations relating transition state energies to the carbonmore » monoxide adsorption energy and determine the optimal value of this descriptor to be very close to that of copper.« less

Understanding trends in electrochemical carbon dioxide reduction rates

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

Liu, Xinyan; Xiao, Jianping; Peng, Hongjie

Electrochemical carbon dioxide reduction to fuels presents one of the great challenges in chemistry. Herein we present an understanding of trends in electrocatalytic activity for carbon dioxide reduction over different metal catalysts that rationalize a number of experimental observations including the selectivity with respect to the competing hydrogen evolution reaction. We also identify two design criteria for more active catalysts. The understanding is based on density functional theory calculations of activation energies for electrochemical carbon monoxide reduction as a basis for an electrochemical kinetic model of the process. Furthermore, we develop scaling relations relating transition state energies to the carbonmore » monoxide adsorption energy and determine the optimal value of this descriptor to be very close to that of copper.« less

Measurements of Generated Energy/Electrical Quantities from Locomotion Activities Using Piezoelectric Wearable Sensors for Body Motion Energy Harvesting

PubMed Central

Proto, Antonino; Penhaker, Marek; Bibbo, Daniele; Vala, David; Conforto, Silvia; Schmid, Maurizio

2016-01-01

In this paper, two different piezoelectric transducers—a ceramic piezoelectric, lead zirconate titanate (PZT), and a polymeric piezoelectric, polyvinylidene fluoride (PVDF)—were compared in terms of energy that could be harvested during locomotion activities. The transducers were placed into a tight suit in proximity of the main body joints. Initial testing was performed by placing the transducers on the neck, shoulder, elbow, wrist, hip, knee and ankle; then, five locomotion activities—walking, walking up and down stairs, jogging and running—were chosen for the tests. The values of the power output measured during the five activities were in the range 6 µW–74 µW using both transducers for each joint. PMID:27077867

Hysteresis Loss Analysis of Soft Magnetic Materials Under Direct Current Bias Conditions (Preprint)

DTIC Science & Technology

2015-09-01

activation energies may not contribute to the magnetization process and higher energy walls may be mobilized, which would not be activated otherwise...measured hysteresis losses for the same Metglas core at a fixed Bmax of 0.1 Tesla . The origin of the observed behavior is easily understood by comparing...constant at 0.1 Tesla by changing the value of the applied field for each bias field, are given in Figure 5 for the Metglas material. Comparison of Figures

Calculating the metabolizable energy of macronutrients: a critical review of Atwater's results.

PubMed

Sánchez-Peña, M Judith; Márquez-Sandoval, Fabiola; Ramírez-Anguiano, Ana C; Velasco-Ramírez, Sandra F; Macedo-Ojeda, Gabriela; González-Ortiz, Luis J

2017-01-01

The current values for metabolizable energy of macronutrients were proposed in 1910. Since then, however, efforts to revise these values have been practically absent, creating a crucial need to carry out a critical analysis of the experimental methodology and results that form the basis of these values. Presented here is an exhaustive analysis of Atwater's work on this topic, showing evidence of considerable weaknesses that compromise the validity of his results. These weaknesses include the following: (1) the doubtful representativeness of Atwater's subjects, their activity patterns, and their diets; (2) the extremely short duration of the experiments; (3) the uncertainty about which fecal and urinary excretions contain the residues of each ingested food; (4) the uncertainty about whether or not the required nitrogen balance in individuals was reached during experiments; (5) the numerous experiments carried out without valid preliminary experiments; (6) the imprecision affecting Atwater's experimental measurements; and (7) the numerous assumptions and approximations, along with the lack of information, characterizing Atwater's studies. This review presents specific guidelines for establishing new experimental procedures to estimate more precise and/or more accurate values for the metabolizable energy of macronutrients. The importance of estimating these values in light of their possible dependence on certain nutritional parameters and/or physical activity patterns of individuals is emphasized. The use of more precise values would allow better management of the current overweight and obesity epidemic. © The Author(s) 2016. Published by Oxford University Press on behalf of the International Life Sciences Institute. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Thermal kinetics and short range order parameters of Se80X20 (X = Te, Sb) binary glasses

NASA Astrophysics Data System (ADS)

Moharram, A. H.; Abu El-Oyoun, M.; Abdel-Baset, A. M.

2014-06-01

Bulk Se80Te20 and Se80Sb20 glasses were prepared using the melt-quench technique. Differential scanning calorimetry (DSC) curves measured at different heating rates (5 K/min≤ α≤50 K/min) and X-ray diffraction (XRD) are used to characterize the as-quenched specimens. Based on the obtained results, the activation energy of glass transition and the activation energy of crystallization ( E g, E c) of the Se80Te20 glass are (137.5, 105.1 kJ/mol) higher than the corresponding values of the Se80Sb20 glass (106.8, 71.2 kJ/mol). An integer n value ( n=2) of the Se80Te20 glass indicates that only one crystallization mechanism is occurring while a non-integer exponent ( n=1.79) in the Se80Sb20 glass means that two mechanisms are working simultaneously during the amorphous-crystalline transformations. The total structure factor, S( K), indicates the presence of the short-range order (SRO) and the absence of the medium-range order (MRO) inside the as-quenched alloys. In an opposite way to the activation energies, the values of the first peak position and the total coordination number ( r 1, η 1), obtained from a Gaussian fit of the radial distribution function, of the Se80Te20 glass are (2.42 nm, 1.99 atom) lower than the corresponding values (2.55 nm, 2.36 atom) of the Se80Sb20 specimens.

Lightning activity on Jupiter

NASA Technical Reports Server (NTRS)

Borucki, W. J.; Bar-Nun, A.; Scarf, F. L.; Look, A. F.; Hunt, G. E.

1982-01-01

Photographic observations of the nightside of Jupiter by the Voyager 1 spacecraft show the presence of extensive lightning activity. Detection of whistlers by the plasma wave analyzer confirms the optical observations and implies that many flashes were not recorded by the Voyager camera because the intensity of the flashes was below the threshold sensitivity of the camera. Measurements of the optical energy radiated per flash indicate that the observed flashes had energies similar to that for terrestrial superbolts. The best estimate of the lightning energy dissipation rate of 0.0004 W/sq m was derived from a consideration of the optical and radiofrequency measurements. The ratio of the energy dissipated by lightning compared to the convective energy flux is estimated to be between 0.000027 and 0.00005. The terrestrial value is 0.0001.

Physical activity recommendations: an alternative approach using energy expenditure.

PubMed

Mudd, Lanay M; Rafferty, Ann P; Reeves, Mathew J; Pivarnik, James M

2008-10-01

Most adults do not meet the American College of Sports Medicine and Centers for Disease Control and Prevention (ACSM/CDC) physical activity recommendations. Even fewer meet the more extreme Institute of Medicine (IOM) physical activity recommendations. Compliance with either recommendation has been conventionally assessed by combining frequencies and durations of self-reported activities. Leisure-time energy expenditure is a cumulative measure of activity that offers an alternative method of defining compliance. To calculate the leisure-time energy expenditure of adults complying with the ACSM/CDC or the IOM physical activity recommendations determined by conventional measures and to reexamine compliance with the IOM recommendation using energy expenditure criteria. National, cross-sectional data from the 2000 Behavioral Risk Factor Surveillance System determined the mode, frequency, and duration of up to two leisure-time activities performed by adults. Four mutually exclusive activity groups (Non-, Low-, ACSM/CDC-, and IOM-Active) were defined on the basis of frequencies and durations of reported activities. Leisure-time energy expenditure (kcal x kg(-1) x wk(-1)) was calculated per respondent. The energy expenditure threshold for meeting the IOM recommendation was calculated as 21 kcal x kg(-1) x wk(-1). Of the 162,669 respondents included in the analyses, 29.9% were Nonactive, whereas 42.3%, 23.3%, and 4.5% were Low-, ACSM/CDC-, and IOM-Active, respectively. Median leisure-time energy expenditure values were 9.0, 27.4, and 63.0 kcal x kg(-1) x wk(-1) for Low-, ACSM/CDC-, and IOM-Active groups, respectively. When using energy expenditure criteria, compliance with the IOM recommendation rose to 27.7% of respondents. Compliance with the IOM physical activity recommendation dramatically increased when assessed by energy expenditure compared with conventional criteria, thereby highlighting the potential bias of conventional methods. A significant proportion of adults meet the intent but not the letter of the IOM activity recommendation.

Activation barriers for series of exothermic homologous reactions. V. Boron group diatomic species reactions

NASA Astrophysics Data System (ADS)

Blue, Alan S.; Belyung, David P.; Fontijn, Arthur

1997-09-01

Semiempirical configuration interaction (SECI) theory is used to predict activation barriers E, as defined by k(T)=ATn exp(-E/RT). Previously SECI has been applied to homologous series of oxidation reactions of s1, s2, and s2p1 metal atoms. Here it is extended to oxidation reactions of diatomic molecules containing one s2p1 atom. E values are calculated for the reactions of BH, BF, BCl, AlF, AlCl, AlBr, GaF, GaI, InCl, InBr, InI, TlF, TlCl, TlBr, and TlI with O2, CO2, SO2, or N2O. These values correlate with the sums of the ionization potentials and Σ-Π promotion energies of the former minus the electron affinities of the latter. In the earlier work n was chosen somewhat arbitrarily, which affected the absolute values of E. Here it is shown that examination of available experimental and theoretical results allows determination of the best values of n. Using this approach yields n=1.9 for the present series. For the seven reactions which have been studied experimentally, the average deviation of the SECI activation barrier prediction from experiment is 4.0 kJ mol-1. Energy barriers are calculated for another 52 reactions.

Effects of mechanical disintegration of activated sludge on the activity of nitrifying and denitrifying bacteria and phosphorus accumulating organisms.

PubMed

Zubrowska-Sudol, Monika; Walczak, Justyna

2014-09-15

The purpose of the study was to analyse the impact of hydrodynamic disintegration of thickened excess activated sludge, performed at different levels of energy density (70, 140 and 210 kJ/L), on the activity of microorganisms involved in nutrient removal from wastewater, i.e. nitrifiers, denitrifiers and phosphorus accumulating organisms (PAOs). Ammonium and nitrogen utilisation rates and phosphorus release rates for raw and disintegrated sludge were determined using batch tests. The experiment also included: 1) analysis of organic and nutrient compound release from activated sludge flocs, 2) determination of the sludge disintegration degree (DD), and 3) evaluation of respiratory activity of the biomass by using the oxygen uptake rate (OUR) batch test. It was shown that the activity degree of the examined groups of microorganisms depended on energy density and related sludge disintegration degree, and that inactivation of individual groups of microorganisms occurred at different values of DD. Least resistant to the destruction of activated sludge flocs turned out to be phosphorus accumulating organisms, while the most resistant were denitrifiers. A decrease of 20-40% in PAO activity was noted already at DD equal to 3-5%. The threshold values of DD, after crossing which the inactivation of nitrifiers and denitrifiers occurred, were equal to 8% and 10%, respectively. At lesser DD values an increase in the activity of these groups of microorganisms was observed, averaging 20.2-41.7% for nitrifiers and 9.98-36.3% for denitrifiers. Copyright © 2014 Elsevier Ltd. All rights reserved.

Benchmark test of neutron transport calculations: indium, nickel, gold, europium, and cobalt activation with and without energy moderated fission neutrons by iron simulating the Hiroshima atomic bomb casing.

PubMed

Iwatani, K; Hoshi, M; Shizuma, K; Hiraoka, M; Hayakawa, N; Oka, T; Hasai, H

1994-10-01

A benchmark test of the Monte Carlo neutron and photon transport code system (MCNP) was performed using a bare- and energy-moderated 252Cf fission neutron source which was obtained by transmission through 10-cm-thick iron. An iron plate was used to simulate the effect of the Hiroshima atomic bomb casing. This test includes the activation of indium and nickel for fast neutrons and gold, europium, and cobalt for thermal and epithermal neutrons, which were inserted in the moderators. The latter two activations are also to validate 152Eu and 60Co activity data obtained from the atomic bomb-exposed specimens collected at Hiroshima and Nagasaki, Japan. The neutron moderators used were Lucite and Nylon 6 and the total thickness of each moderator was 60 cm or 65 cm. Measured activity data (reaction yield) of the neutron-irradiated detectors in these moderators decreased to about 1/1,000th or 1/10,000th, which corresponds to about 1,500 m ground distance from the hypocenter in Hiroshima. For all of the indium, nickel, and gold activity data, the measured and calculated values agreed within 25%, and the corresponding values for europium and cobalt were within 40%. From this study, the MCNP code was found to be accurate enough for the bare- and energy-moderated 252Cf neutron activation calculations of these elements using moderators containing hydrogen, carbon, nitrogen, and oxygen.

Kinetic Analysis of the Main Temperature Stage of Fast Pyrolysis

NASA Astrophysics Data System (ADS)

Yang, Xiaoxiao; Zhao, Yuying; Xu, Lanshu; Li, Rui

2017-10-01

Kinetics of the thermal decomposition of eucalyptus chips was evaluated using a high-rate thermogravimetric analyzer (BL-TGA) designed by our research group. The experiments were carried out under non-isothermal condition in order to determine the fast pyrolysis behavior of the main temperature stage (350-540ºC) at heating rates of 60, 120, 180, and 360ºC min-1. The Coats-Redfern integral method and four different reaction mechanism models were adopted to calculate the kinetic parameters including apparent activation energy and pre-exponential factor, and the Flynn-Wall-Ozawa method was employed to testify apparent activation energy. The results showed that estimation value was consistent with the values obtained by linear fitting equations, and the best-fit model for fast pyrolysis was found.

Predicting the quality of powders for inhalation from surface energy and area.

PubMed

Cline, David; Dalby, Richard

2002-09-01

To correlate the surface energy of active and carrier components in an aerosol powder to in vitro performance of a passive dry powder inhaler. Inverse gas chromatography (IGC) was used to assess the surface energy of active (albuterol and ipratropium bromide) and carrier (lactose monohydrate, trehalose dihydrate and mannitol) components of a dry powder inhaler formulation. Blends (1%w/w) of drug and carrier were prepared and evaluated for dry powder inhaler performance by cascade impaction. The formulations were tested with either of two passive dry powder inhalers, Rotahaler (GlaxoSmithKline) or Handihaler (Boehringer Ingelheim). In vitro performance of the powder blends was strongly correlated to surface energy interaction between active and carrier components. Plotting fine particle fraction vs. surface energy interaction yielded an R2 value of 0.9283. Increasing surface energy interaction between drug and carrier resulted in greater fine particle fraction of drug. A convincing relationship, potentially useful for rapid formulation design and screening, was found between the surface energy and area parameters derived from IGC and dry powder inhaler performance.

The Statistical Mechanics of Solar Wind Hydroxylation at the Moon, Within Lunar Magnetic Anomalies, and at Phobos

NASA Technical Reports Server (NTRS)

Farrell, W. M.; Hurley, D. M.; Esposito, V. J.; Mclain, J. L.; Zimmerman, M. I.

2017-01-01

We present a new formalism to describe the outgassing of hydrogen initially implanted by the solar wind protons into exposed soils on airless bodies. The formalism applies a statistical mechanics approach similar to that applied recently to molecular adsorption onto activated surfaces. The key element enabling this formalism is the recognition that the interatomic potential between the implanted H and regolith-residing oxides is not of singular value but possess a distribution of trapped energy values at a given temperature, F(U,T). All subsequent derivations of the outward diffusion and H retention rely on the specific properties of this distribution. We find that solar wind hydrogen can be retained if there are sites in the implantation layer with activation energy values exceeding 0.5eV. We especially examine the dependence of H retention applying characteristic energy values found previously for irradiated silica and mature lunar samples. We also apply the formalism to two cases that differ from the typical solar wind implantation at the Moon. First, we test for a case of implantation in magnetic anomaly regions where significantly lower-energy ions of solar wind origin are expected to be incident with the surface. In magnetic anomalies, H retention is found to be reduced due to the reduced ion flux and shallower depth of implantation. Second, we also apply the model to Phobos where the surface temperature range is not as extreme as the Moon. We find the H atom retention in this second case is higher than the lunar case due to the reduced thermal extremes (that reduces outgassing).

77 FR 32381 - Energy Conservation Program: Energy Conservation Standards for Residential Clothes Washers

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-31

... year used for discounting the NPV of total consumer costs and savings, for the time-series of costs and... does not imply that the time-series of cost and benefits from which the annualized values were..., engineering resources, and other conversion activities over a longer period of time depending on the [[Page...

Electrochemistry serving people and nature: high-energy ecocapacitors based on redox-active electrolytes.

PubMed

Frackowiak, Elzbieta; Fic, Krzysztof; Meller, Mikolaj; Lota, Grzegorz

2012-07-01

Positive Poles: A new type of electrochemical capacitor with two different aqueous solutions, separated by a Nafion membrane is described. High capacitance values as well as excellent energy/power characteristics are reported and discussed. The neutral character of the applied electrolytes makes this capacitor an environmentally friendly, easy to assemble, and cost-effective device for energy storage. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Energy expenditure in rock/pop drumming.

PubMed

De La Rue, S E; Draper, S B; Potter, C R; Smith, M S

2013-10-01

Despite the vigorous nature of rock/pop drumming, there are no precise data on the energy expenditure of this activity. The aim of this study was to quantify the energy cost of rock/pop drumming. Fourteen male drummers (mean±SD; age 27±8 yrs.) completed an incremental drumming test to establish the relationship between energy expenditure and heart rate for this activity and a ramped cycle ergometer test to exhaustion as a criterion measure for peak values (oxygen uptake and heart rate). During live concert performance heart rate was continuously measured and used to estimate energy expenditure (from the energy expenditure vs. heart rate data derived from the drumming test). During concert performance, estimated energy expenditure (mean±SD) was 623±168 kcal.h⁻¹ (8.1±2.2 METs) during performances of 38.6±15.6 min, and drummers achieved a peak heart rate of 186±16 b.min⁻¹. During the drumming test participants attained 78.7±8.3% of the cycle ergometer peak oxygen uptake. Rock/pop drumming represents a relatively high-intensity form of physical activity and as such involves significant energy expenditure. Rock/pop drumming should be considered as a viable alternative to more traditional forms of physical activity. © Georg Thieme Verlag KG Stuttgart · New York.

Role of doping and CuO segregation in improving the giant permittivity of CaCu{sub 3}Ti{sub 4}O{sub 12}

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

Capsoni, D.; CNR-IENI, Sezione di Pavia, viale Taramelli 16, 27100 Pavia; Bini, M.

2004-12-01

The dopant role on the electric and dielectric properties of the perovskite-type CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) compound is evidenced. Impedance spectroscopy measurements show that the relevant permittivity value attributed to sintered CCTO is due to grain boundary (g.b.) effects. The g.b. permittivity value of the pure CCTO can be increased of 1-2 orders of magnitude by cation substitution on Ti site and/or segregation of CuO phase, while the bulk permittivity keeps values 90{epsilon}r180. Bulk and g.b. conductivity contributions are discussed: electrons are responsible for the charge transport and a mean bulk activation energy of 0.07eV is obtained at roommore » temperature for all the examined samples. The g.b. activation energy ranges between 0.54 and 0.76eV. Defect models related to the transport properties are proposed, supported by electron paramagnetic resonance measurements.« less

Oxidation kinetics of common Kilka (Clupeonella cultiventris caspia) oil in presence of bene oils' unsaponifiable matter.

PubMed

Pazhouhanmehr, Samaneh; Farhoosh, Reza; Sharif, Ali; Esmaeilzadeh Kenari, Reza

2016-01-01

The oxidation mechanisms and kinetics of the purified common Kilka (Clupeonella cultiventris caspia) triacylglycerols (PKO) as affected by 1-1.5% (w/w) of unsaponifiable matters of bene kernel (UKO) and hull (UHO) oils were studied and compared with that of 100 mg/kg of butylated hydroxytoluene (BHT) and α-tocopherol in the Rancimat test at 50-70 °C. There were good correlations between the oxidative stability index (OSI) and time required to reach a 50%-increase in PV (t50). The frequency factor (A) and activation energy (Ea) were correlated well with the values of entropy and enthalpy, respectively. The values of free energy of activation (ΔG(++)) could describe the values of t50 or OSI well. Kinetic data indicated that the UKO with higher contents of tocopherols and tocotrienols, and terpenoid compounds was more effective than the UHO on the PKO stability. Copyright © 2015 Elsevier Ltd. All rights reserved.

Discrimination in Degradability of Soil Pyrogenic Organic Matter Follows a Return-On-Energy-Investment Principle.

PubMed

Harvey, Omar R; Myers-Pigg, Allison N; Kuo, Li-Jung; Singh, Bhupinder Pal; Kuehn, Kevin A; Louchouarn, Patrick

2016-08-16

A fundamental understanding of biodegradability is central to elucidating the role(s) of pyrogenic organic matter (PyOM) in biogeochemical cycles. Since microbial community and ecosystem dynamics are driven by net energy flows, then a quantitative assessment of energy value versus energy requirement for oxidation of PyOM should yield important insights into their biodegradability. We used bomb calorimetry, stepwise isothermal thermogravimetric analysis (isoTGA), and 5-year in situ bidegradation data to develop energy-biodegradability relationships for a suite of plant- and manure-derived PyOM (n = 10). The net energy value (ΔE) for PyOM was between 4.0 and 175 kJ mol(-1); with manure-derived PyOM having the highest ΔE. Thermal-oxidation activation energy (Ea) requirements ranged from 51 to 125 kJ mol(-1), with wood-derived PyOM having the highest Ea requirements. We propose a return-on-investment (ROI) parameter (ΔE/Ea) for differentiating short-to-medium term biodegradability of PyOM and deciphering if biodegradation will most likely proceed via cometabolism (ROI < 1) or direct metabolism (ROI ≥ 1). The ROI-biodegradability relationship was sigmoidal with higher biodegradability associated with PyOM of higher ROI; indicating that microbes exhibit a higher preference for "high investment value" PyOM.

Prediction of kinase-inhibitor binding affinity using energetic parameters

PubMed Central

Usha, Singaravelu; Selvaraj, Samuel

2016-01-01

The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlation coefficient of 0.93. The regression equation obtained was tested on 93 kinase-inhibitor complexes and an average deviation of 0.92 from the experimental log IC50 values was shown. The same set of descriptors was used to predict binding affinities for a test set of five individual kinase families, with correlation values > 0.9. We show that the protein-ligand interaction energies and partition coefficient values form the major deterministic factors for binding affinity of the ligand for its receptor. PMID:28149052

Constant Enthalpy Change Value during Pyrophosphate Hydrolysis within the Physiological Limits of NaCl*

PubMed Central

Wakai, Satoshi; Kidokoro, Shun-ichi; Masaki, Kazuo; Nakasone, Kaoru; Sambongi, Yoshihiro

2013-01-01

A decrease in water activity was thought to result in smaller enthalpy change values during PPi hydrolysis, indicating the importance of solvation for the reaction. However, the physiological significance of this phenomenon is unknown. Here, we combined biochemistry and calorimetry to solve this problem using NaCl, a physiologically occurring water activity-reducing reagent. The pyrophosphatase activities of extremely halophilic Haloarcula japonica, which can grow at ∼4 m NaCl, and non-halophilic Escherichia coli and Saccharomyces cerevisiae were maximal at 2.0 and 0.1 m NaCl, respectively. Thus, halophilic and non-halophilic pyrophosphatases exhibit distinct maximal activities at different NaCl concentration ranges. Upon calorimetry, the same exothermic enthalpy change of −35 kJ/mol was obtained for the halophile and non-halophiles at 1.5–4.0 and 0.1–2.0 m NaCl, respectively. These results show that solvation changes caused by up to 4.0 m NaCl (water activity of ∼0.84) do not affect the enthalpy change in PPi hydrolysis. It has been postulated that PPi is an ATP analog, having a so-called high energy phosphate bond, and that the hydrolysis of both compounds is enthalpically driven. Therefore, our results indicate that the hydrolysis of high energy phosphate compounds, which are responsible for biological energy conversion, is enthalpically driven within the physiological limits of NaCl. PMID:23965994

Neutrino-heated stars and broad-line emission from active galactic nuclei

NASA Technical Reports Server (NTRS)

Macdonald, James; Stanev, Todor; Biermann, Peter L.

1991-01-01

Nonthermal radiation from active galactic nuclei indicates the presence of highly relativistic particles. The interaction of these high-energy particles with matter and photons gives rise to a flux of high-energy neutrinos. In this paper, the influence of the expected high neutrino fluxes on the structure and evolution of single, main-sequence stars is investigated. Sequences of models of neutrino-heated stars in thermal equilibrium are presented for masses 0.25, 0.5, 0.8, and 1.0 solar mass. In addition, a set of evolutionary sequences for mass 0.5 solar mass have been computed for different assumed values for the incident neutrino energy flux. It is found that winds driven by the heating due to high-energy particles and hard electromagnetic radiation of the outer layers of neutrino-bloated stars may satisfy the requirements of the model of Kazanas (1989) for the broad-line emission clouds in active galactic nuclei.

The activation energy of stabilised/solidified contaminated soils.

PubMed

Chitambira, B; Al-Tabbaa, A; Perera, A S R; Yu, X D

2007-03-15

Developing an understanding of the time-related performance of cement-treated materials is essential in understanding their durability and long-term effectiveness. A number of models have been developed to predict this time-related performance. One such model is the maturity concept which involves use of the 'global' activation energy which derives from the Arrhenius equation. The accurate assessment of the activation energy is essential in the realistic modelling of the accelerated ageing of cement-treated soils. Experimentally, this model is applied to a series of tests performed at different elevated temperatures. Experimental work, related to the results of a time-related performance on a contaminated site in the UK treated with in situ stabilisation/solidification was carried out. Three different cement-based grouts were used on two model site soils which were both contaminated with a number of heavy metals and a hydrocarbon. Uncontaminated soils were also tested. Elevated temperatures up to 60 degrees C and curing periods up to 90 days were used. The resulting global activation energies for the uncontaminated and contaminated soils were compared. Lower values were obtained for the contaminated soils reflecting the effect of the contaminants. The resulting equivalent ages for the uncontaminated and contaminated mixes tested were 5.1-7.4 and 0.8-4.1 years, respectively. This work shows how a specific set of contaminants affect the E(a) values for particular cementitious systems and how the maturity concept can be applied to cement-treated contaminated soils.

Effect of 50MeV Li{sup 3+} ion irradiation on structural, optical and electrical properties of amorphous Se{sub 95}Zn{sub 5} thin films

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

Ahmad, Shabir, E-mail: shaphyjmi@gmail.com; Sethi, Riti; Nasir, Mohd

2015-08-28

Present work focuses on the effect of swift heavy ion (SHI) irradiation of 50MeV Li{sup 3+} ions by varying the fluencies in the range of 1×10{sup 12} to 5×10{sup 13} ions/cm{sup 2} on the morphological, structural, optical and electrical properties of amorphous Se{sub 95}Zn{sub 5} thin films. Thin films of ~250nm thickness were deposited on cleaned glass substrates by thermal evaporation technique. X-ray diffraction (XRD) analysis shows the pristine thin film of Se{sub 95}Zn{sub 5} growsin hexagonal phase structure. Also it was found that the small peak observed in XRD spectra vanishes after SHI irradiation indicates the defects of themore » material increases. The optical parameters: absorption coefficient (α), extinction coefficient (K), refractive index (n) optical band gap (E{sub g}) and Urbach’s energy (E{sub U}) are determined from optical absorption spectra data measured from spectrophotometry in the wavelength range 200-1000nm. It was found that the values of absorption coefficient, refractive index and extinction coefficient increases while the value optical band gap decreases with the increase of ion fluence. This post irradiation change in the optical parameters was interpreted in terms of bond distribution model. Electrical properties such as dc conductivity and temperature dependent photoconductivity of investigated thin films were carried out in the temperature range 309-370 K. Analysis of data shows activation energy of dark current is greater as compared to activation energy photocurrent. The value of activation energy decreases with the increase of ion fluence indicates that the defect density of states increases.Also it was found that the value of dc conductivity and photoconductivity increases with the increase of ion fluence.« less

Kinetics of cellular dissolution in a Cu-Cd alloy

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

Nakkalil, R.; Gupta, S.P.

1989-07-01

Dissolution of the cellular precipitate by cell boundary migration has been studied in a Cu-2 at.% Cd alloy in the temperature range 777--878 K. Microstructural observations have revealed that the process of dissolution begins at the original position of the grain boundary as well as the cell boundary. The steady state rate of cell boundary migration decreased with decreasing temperature of dissolution and became zero at approximately 770 K, which is about 30 K below the equilibrium solves temperature. The boundary diffusivities were determined at a number of temperatures by using the theory of Petermann and Hornbogen modified for dissolution.more » The diffusivity values calculated from the experimental data are seven orders of magnitude higher than the corresponding volume diffusivities. From the temperature dependence of the diffusivity, an activation energy of 157 kJ mol{sup {minus} 1} is obtained, which is bout three-quarters of the activation energy for the bulk diffusion of Cd into Cu. From the diffusivity and activation energy values, it is concluded that the diffusion of Cd along the migrating grain boundaries control the dissolution of the cellular precipitate in this alloy.« less

Thermal Energy Harvesting on the Bodily Surfaces of Arms and Legs through a Wearable Thermo-Electric Generator.

PubMed

Proto, Antonino; Bibbo, Daniele; Cerny, Martin; Vala, David; Kasik, Vladimir; Peter, Lukas; Conforto, Silvia; Schmid, Maurizio; Penhaker, Marek

2018-06-13

This work analyzes the results of measurements on thermal energy harvesting through a wearable Thermo-electric Generator (TEG) placed on the arms and legs. Four large skin areas were chosen as locations for the placement of the TEGs. In order to place the generator on the body, a special manufactured band guaranteed the proper contact between the skin and TEG. Preliminary measurements were performed to find out the value of the resistor load which maximizes the power output. Then, an experimental investigation was conducted for the measurement of harvested energy while users were performing daily activities, such as sitting, walking, jogging, and riding a bike. The generated power values were in the range from 5 to 50 μW. Moreover, a preliminary hypothesis based on the obtained results indicates the possibility to use TEGs on leg for the recognition of locomotion activities. It is due to the rather high and different biomechanical work, produced by the gastrocnemius muscle, while the user is walking rather than jogging or riding a bike. This result reflects a difference between temperatures associated with the performance of different activities.

Ultimate Spectrum of Solar/Stellar Cosmic Rays

NASA Astrophysics Data System (ADS)

Struminsky, Alexei

2015-08-01

We reconstruct an ultimate spectrum of solar/stellar cosmic rays (SCR) in a given point in the heliosphere (stellar sphere) basing on maximal value of magnetic field strenght in active region and its characteristic linear dimension. An accelerator of given dimensions and magnetic field strengh may accelarate to a finite energy for a given time (a maximal energy of SCR). We will use spectrum of SCR proposed by Syrovatsky (1961) for relativistic and non-relativistic energies normaliszing it to galactic cosmic ray (GCR) intensity at maximal SCR energy. Maximal values of SCR flux propagating in the heliosphere are determined by equilibrium between pressure of interplanetary magnrtic field and dynamic pressure of SCR (Frier&Webber, 1963). The obtained spectra would be applied to explain the extreme solar particle event occurred in about 775 AD basing on the tree-ring chronology (Miyake et al., 2012).

Energy budget of the volcano Stromboli, Italy

NASA Technical Reports Server (NTRS)

Mcgetchin, T. R.; Chouet, B. A.

1979-01-01

The results of the analyses of movies of eruptions at Stromboli, Italy, and other available data are used to discuss the question of its energy partitioning among various energy transport mechanisms. Energy is transported to the surface from active volcanoes in at least eight modes, viz. conduction (and convection) of the heat through the surface, radiative heat transfer from the vent, acoustical radiation in blast and jet noise, seismic radiation, thermal energy of ejected particles, kinetic energy of ejected particles, thermal energy of ejected gas, and kinetic energy of ejected gas. Estimated values of energy flux from Stromboli by these eight mechanisms are tabulated. The energy budget of Stromboli in its normal mode of activity appears to be dominated by heat conduction (and convection) through the ground surface. Heat carried by eruption gases is the most important of the other energy transfer modes. Radiated heat from the open vent and heat carried by ejected lava particles also contribute to the total flux, while seismic energy accounts for about 0.5% of the total. All other modes are trivial by comparison.

Using peer-to-peer energy-trading platforms to incentivize prosumers to form federated power plants

NASA Astrophysics Data System (ADS)

Morstyn, Thomas; Farrell, Niall; Darby, Sarah J.; McCulloch, Malcolm D.

2018-02-01

Power networks are undergoing a fundamental transition, with traditionally passive consumers becoming `prosumers' — proactive consumers with distributed energy resources, actively managing their consumption, production and storage of energy. A key question that remains unresolved is: how can we incentivize coordination between vast numbers of distributed energy resources, each with different owners and characteristics? Virtual power plants and peer-to-peer (P2P) energy trading offer different sources of value to prosumers and the power network, and have been proposed as different potential structures for future prosumer electricity markets. In this Perspective, we argue they can be combined to capture the benefits of both. We thus propose the concept of the federated power plant, a virtual power plant formed through P2P transactions between self-organizing prosumers. This addresses social, institutional and economic issues faced by top-down strategies for coordinating virtual power plants, while unlocking additional value for P2P energy trading.

Citrus waste as feedstock for bio-based products recovery: Review on limonene case study and energy valorization.

PubMed

Negro, Viviana; Mancini, Giuseppe; Ruggeri, Bernardo; Fino, Debora

2016-08-01

The citrus peels and residue of fruit juices production are rich in d-limonene, a cyclic terpene characterized by antimicrobial activity, which could hamper energy valorization bioprocess. Considering that limonene is used in nutritional, pharmaceutical and cosmetic fields, citrus by-products processing appear to be a suitable feedstock either for high value product recovery or energy bio-processes. This waste stream, more than 10MTon at 2013 in European Union (AIJN, 2014), can be considered appealing, from the view point of conducting a key study on limonene recovery, as its content of about 1%w/w of high value-added molecule. Different processes are currently being studied to recover or remove limonene from citrus peel to both prevent pollution and energy resources recovery. The present review is aimed to highlight pros and contras of different approaches suggesting an energy sustainability criterion to select the most effective one for materials and energy valorization. Copyright © 2016 Elsevier Ltd. All rights reserved.

Electrochemical systems configured to harvest heat energy

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

Lee, Seok Woo; Yang, Yuan; Ghasemi, Hadi

Electrochemical systems for harvesting heat energy, and associated electrochemical cells and methods, are generally described. The electrochemical cells can be configured, in certain cases, such that at least a portion of the regeneration of the first electrochemically active material is driven by a change in temperature of the electrochemical cell. The electrochemical cells can be configured to include a first electrochemically active material and a second electrochemically active material, and, in some cases, the absolute value of the difference between the first thermogalvanic coefficient of the first electrochemically active material and the second thermogalvanic coefficient of the second electrochemically activemore » material is at least about 0.5 millivolts/Kelvin.« less

Effects of multi-frequency power ultrasound on the enzymolysis of corn gluten meal: Kinetics and thermodynamics study.

PubMed

Jin, Jian; Ma, Haile; Qu, Wenjuan; Wang, Kai; Zhou, Cunshan; He, Ronghai; Luo, Lin; Owusu, John

2015-11-01

The effects of multi-frequency power ultrasound (MPU) pretreatment on the kinetics and thermodynamics of corn gluten meal (CGM) were investigated in this research. The apparent constant (KM), apparent break-down rate constant (kA), reaction rate constants (k), energy of activation (Ea), enthalpy of activation (ΔH), entropy of activation (ΔS) and Gibbs free energy of activation (ΔG) were determined by means of the Michaelis-Menten equation, first-order kinetics model, Arrhenius equation and transition state theory, respectively. The results showed that MPU pretreatment can accelerate the enzymolysis of CGM under different enzymolysis conditions, viz. substrate concentration, enzyme concentration, pH, and temperature. Kinetics analysis revealed that MPU pretreatment decreased the KM value by 26.1% and increased the kA value by 7.3%, indicating ultrasound pretreatment increased the affinity between enzyme and substrate. In addition, the values of k for ultrasound pretreatment were increased by 84.8%, 41.9%, 28.9%, and 18.8% at the temperature of 293, 303, 313 and 323 K, respectively. For the thermodynamic parameters, ultrasound decreased Ea, ΔH and ΔS by 23.0%, 24.3% and 25.3%, respectively, but ultrasound had little change in ΔG value in the temperature range of 293-323 K. In conclusion, MPU pretreatment could remarkably enhance the enzymolysis of CGM, and this method can be applied to protein proteolysis industry to produce peptides. Copyright © 2015 Elsevier B.V. All rights reserved.

Performance tests of a large volume cerium tribromide (CeBr3) scintillation detector.

PubMed

Naqvi, A A; Khiari, F Z; Liadi, F A; Khateeb-Ur-Rehman; Isab, A A

2016-08-01

The response of a large cylindrical 76mm×76mm (height×diameter) cerium tribromide (CeBr3) detector was measured for prompt gamma rays. The total intrinsic activity of the CeBr3 detector, which was measured over 0.33-3.33MeV range, was found to be 0.022±0.001 counts/s/cm(3). The partial intrinsic activity ( due to (227)Ac contamination), was measured over a energy range of 1.22-2.20MeV energy, was found to be 0.007±0.001 counts/s/cm(3). Compared to intrinsic activities of LaBr3:Ce and LaCl3:Ce detectors of equivalent volume, the CeBr3 detector has 7-8 times less total intrinsic activity. The detector response for low energy prompt gamma rays was measured over 0.3-0.6MeVgamma energy range using a portable neutron generator-based Prompt Gamma Neutron Activation Analysis (PGNAA) setup. The experimental yield of boron, cadmium and mercury prompt gamma-rays was measured from water samples contaminated with 0.75-2.5wt% mercury, 0.31-2.50wt% boron, and 0.0625-0.500wt% cadmium, respectively. An excellent agreement has been observed between the calculated and experimental yields of the gamma rays. Also minimum detection limit (MDC) of the CeBr3 detector was measured for boron, cadmium and mercury samples. The CeBr3 detector has 23% smaller value of MDCB and 18% larger value of MDCCd than those of a LaBr3:Ce detector of equivalent size. This study has shown that CeBr3 detector has an excellent response for the low energy prompt gamma-rays with almost an order of magnitude low intrinsic activity as compared to LaCl3:Ce and LaBr3:Ce detectors of equivalent volume. Copyright © 2016 Elsevier Ltd. All rights reserved.

Active Contours Driven by Multi-Feature Gaussian Distribution Fitting Energy with Application to Vessel Segmentation.

PubMed

Wang, Lei; Zhang, Huimao; He, Kan; Chang, Yan; Yang, Xiaodong

2015-01-01

Active contour models are of great importance for image segmentation and can extract smooth and closed boundary contours of the desired objects with promising results. However, they cannot work well in the presence of intensity inhomogeneity. Hence, a novel region-based active contour model is proposed by taking image intensities and 'vesselness values' from local phase-based vesselness enhancement into account simultaneously to define a novel multi-feature Gaussian distribution fitting energy in this paper. This energy is then incorporated into a level set formulation with a regularization term for accurate segmentations. Experimental results based on publicly available STructured Analysis of the Retina (STARE) demonstrate our model is more accurate than some existing typical methods and can successfully segment most small vessels with varying width.

Characterization of π-stacking interactions between aromatic amino acids and quercetagetin

NASA Astrophysics Data System (ADS)

Akher, Farideh Badichi; Ebrahimi, Ali; Mostafavi, Najmeh

2017-01-01

In the present study, the π-stacking interactions between quercetagetin (QUE), which is one of the most representative flavonol compounds with biological and chemical activities, and some aromatic amino acid (AA) residues has been investigated by the quantum mechanical calculations. The trend in the absolute value of stacking interaction energy |ΔE| with respect to AAs is HIS > PHE > TYR > TPR. The results show that the sum of donor-acceptor interaction energy between AAs and QUE (∑E2) and the sum of electron densities ρ calculated at BCPs and CCPs between the rings (∑ρBCPs and ∑ρCCP) can be useful descriptors for prediction of the ΔE values of the complexes. The Osbnd H bond dissociation enthalpy (BDE) slightly decreases by the π-stacking interaction, which confirms the positive effect of that interaction on the antioxidant activity of QUE. A reverse trend is observed for BDE when is compared with the |ΔE| values. A reliable relationship is also observed between the Muliken spin density (MSD) distributions of the radical species and the most convenient Osbnd H bond dissociations. In addition, reactivity is in good correlation with the antioxidant activity of the complexes.

Fe/O ratio behavior as an indicator of solar plasma state at different solar activity manifestations and in periods of their absence

NASA Astrophysics Data System (ADS)

Minasyants, Gennady; Minasyants, Tamara; Tomozov, Vladimir

2018-03-01

We report the results of the investigation into plasma physical characteristics at various solar activity manifestations and in periods of their absence. These results have been obtained from quantitative estimates of the relative abundance of Fe/O ions in different energy ranges. Maximum values of the Fe/O ratio is shown to correspond to particle fluxes from impulsive flares for ions with energies <2 MeV/n (the most significant manifestation of the FIP effect). In particle fluxes from gradual flares, the Fe/O value decreases smoothly with ion energy and is noticeably inferior to values of fluxes in impulsive events. We have established that the properties of flares of solar cosmic rays indicate their belonging to a separate subclass in the total population of gradual events. Relying on variations in the abundance of Fe/O ions, we propose an explanation of the solar plasma behavior during the development of flares of both classes. Magnetic clouds (a separate type of coronal mass ejections (CME)), which have regions of turbulent compression and are sources of strong geomagnetic storms, exhibit a relative composition of Fe ions comparable to the abundance of Fe in ion fluxes from gradual flares. We have found out that the Fe/O value can be used to detect penetration of energetic flare plasma into the CME body at the initial phase of their joint development and to estimate its relative contribution. During solar minimum with the complete absence of sunspots, the Fe/O ratio during periods of "quiet" solar wind show absolutely low values of Fe/O=0.004-0.010 in the energy range from 2-5 to 30 MeV/n. This is associated with the manifestation of the cosmic ray anomalous component, which causes an increase in the intensity of ion fluxes with a high first ionization potential, including oxygen (O), and elements with a low first ionization potential (Fe) demonstrate the weakening of the fluxes. As for particles with higher energies (Ek>30 MeV/n), the Fe/O increase is due to the decisive influence of galactic cosmic rays on the composition of impurity elements in the solar wind under solar minimum conditions. The relative content of heavy elements in galactic cosmic rays 30-500 MeV/n is similar to values in fluxes from gradual flares during high solar activity. During solar minimum without sunspots, the behavior of Fe/O for different ion energy ranges in plasma flows from coronal holes (CH) and in the solar wind exhibits only minor deviations. At the same time, plasma flows associated with the disturbed frontal CH region can be sources of moderate geomagnetic storms.

A first-principles study of carbon-related energy levels in GaN. I. Complexes formed by substitutional/interstitial carbons and gallium/nitrogen vacancies

NASA Astrophysics Data System (ADS)

Matsubara, Masahiko; Bellotti, Enrico

2017-05-01

Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functionals within the framework of the density functional theory. We consider carbon complexes made of the combinations of single impurities, i.e., CN-CGa, CI-CN , and CI-CGa , where CN, CGa , and CI denote C substituting nitrogen, C substituting gallium, and interstitial C, respectively, and of neighboring gallium/nitrogen vacancies ( VGa / VN ), i.e., CN-VGa and CGa-VN . Formation energies are computed for all these configurations with different charge states after full geometry optimizations. From our calculated formation energies, thermodynamic transition levels are evaluated, which are related to the thermal activation energies observed in experimental techniques such as deep level transient spectroscopy. Furthermore, the lattice relaxation energies (Franck-Condon shift) are computed to obtain optical activation energies, which are observed in experimental techniques such as deep level optical spectroscopy. We compare our calculated values of activation energies with the energies of experimentally observed C-related trap levels and identify the physical origins of these traps, which were unknown before.

Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors.

PubMed

Peddi, Saikiran Reddy; Sivan, Sree Kanth; Manga, Vijjulatha

2018-02-01

The interaction of HIV-1 transactivator protein Tat with its cognate transactivation response (TAR) RNA has emerged as a promising target for developing antiviral compounds and treating HIV infection, since it is a crucial step for efficient transcription and replication. In the present study, molecular dynamics (MD) simulations and MM/GBSA calculations have been performed on a series of neamine derivatives in order to estimate appropriate MD simulation time for acceptable correlation between ΔG bind and experimental pIC 50 values. Initially, all inhibitors were docked into the active site of HIV-1 TAR RNA. Later to explore various conformations and examine the docking results, MD simulations were carried out. Finally, binding free energies were calculated using MM/GBSA method and were correlated with experimental pIC 50 values at different time scales (0-1 to 0-10 ns). From this study, it is clear that in case of neamine derivatives as simulation time increased the correlation between binding free energy and experimental pIC 50 values increased correspondingly. Therefore, the binding energies which can be interpreted at longer simulation times can be used to predict the bioactivity of new neamine derivatives. Moreover, in this work, we have identified some plausible critical nucleotide interactions with neamine derivatives that are responsible for potent inhibitory activity. Furthermore, we also provide some insights into a new class of oxadiazole-based back bone cyclic peptides designed by incorporating the structural features of neamine derivatives. On the whole, this approach can provide a valuable guidance for designing new potent inhibitors and modify the existing compounds targeting HIV-1 TAR RNA.

Spectrophotometric, voltammetric and cytotoxicity studies of 2-hydroxy-5-methoxyacetophenone thiosemicarbazone and its N(4)-substituted derivatives: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Akgemci, Emine Guler; Saf, Ahmet Ozgur; Tasdemir, Halil Ugur; Türkkan, Ercan; Bingol, Haluk; Turan, Suna Ozbas; Akkiprik, Mustafa

2015-02-01

In this study, 2-hydroxy-5-methoxyacetophenone thiosemicarbazone (HMAT) and its novel N(4) substituted derivatives were synthesized and characterized by different techniques. The optical band gap of the compounds and the energy of HOMO were experimentally examined by UV-vis spectra and cyclic voltammetry measurements, respectively. Furthermore, the conformational spaces of the compounds were scanned with molecular mechanics method. The geometry optimization, HOMO and LUMO energies, the energy gap of the HOMO-LUMO, dipole moment of the compounds were theoretically calculated by the density functional theory B3LYP/6-311++G(d,p) level. The minimal electronic excitation energy and maximum wavelength calculations of the compounds were also performed by TD-DFT//B3LYP/6-311++G(d,p) level of theory. Theoretically calculated values were compared with the related experimental values. The combined results exhibit that all compounds have good electron-donor properties which affect anti-proliferative activity. The cytotoxic effects of the compounds were also evaluated against HeLa (cervical carcinoma), MCF-7 (breast carcinoma) and PC-3 (prostatic carcinoma) cell lines using the standard MTT assay. All tested compounds showed antiproliferative effect having IC50 values in different range. In comparison with that of HMAT, it was obtained that while ethyl group on 4(N)-substituted position decreased in potent anti-proliferative effect, the phenyl group on the position increased in anti-proliferative effect for the tested cancer cell line. Considering the molecular energy parameters, the cytotoxicity activities of the compounds were discussed.

Survey of radiation belt energetic electron pitch angle distributions based on the Van Allen Probes MagEIS measurements: Electron Pitch Angle Distributions

DOE PAGES

Shi, Run; Summers, Danny; Ni, Binbin; ...

2016-12-30

A statistical survey of electron pitch angle distributions (PADs) is performed based on the pitch angle-resolved flux observations from the Magnetic Electron Ion Spectrometer (MagEIS) instrument on board the Van Allen Probes during the period from 1 October 2012 to 1 May 2015. By fitting the measured PADs to a sin nα form, where α is the local pitch angle and n is the power law index, we investigate the dependence of PADs on electron kinetic energy, magnetic local time (MLT), the geomagnetic Kp index, and L shell. The difference in electron PADs between the inner and outer belt ismore » distinct. In the outer belt, the common averaged n values are less than 1.5, except for large values of the Kp index and high electron energies. The averaged n values vary considerably with MLT, with a peak in the afternoon sector and an increase with increasing L shell. In the inner belt, the averaged n values are much larger, with a common value greater than 2. The PADs show a slight dependence on MLT, with a weak maximum at noon. A distinct region with steep PADs lies in the outer edge of the inner belt where the electron flux is relatively low. The distance between the inner and outer belt and the intensity of the geomagnetic activity together determine the variation of PADs in the inner belt. Finally, besides being dependent on electron energy, magnetic activity, and L shell, the results show a clear dependence on MLT, with higher n values on the dayside.« less

Survey of radiation belt energetic electron pitch angle distributions based on the Van Allen Probes MagEIS measurements: Electron Pitch Angle Distributions

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

Shi, Run; Summers, Danny; Ni, Binbin

A statistical survey of electron pitch angle distributions (PADs) is performed based on the pitch angle-resolved flux observations from the Magnetic Electron Ion Spectrometer (MagEIS) instrument on board the Van Allen Probes during the period from 1 October 2012 to 1 May 2015. By fitting the measured PADs to a sin nα form, where α is the local pitch angle and n is the power law index, we investigate the dependence of PADs on electron kinetic energy, magnetic local time (MLT), the geomagnetic Kp index, and L shell. The difference in electron PADs between the inner and outer belt ismore » distinct. In the outer belt, the common averaged n values are less than 1.5, except for large values of the Kp index and high electron energies. The averaged n values vary considerably with MLT, with a peak in the afternoon sector and an increase with increasing L shell. In the inner belt, the averaged n values are much larger, with a common value greater than 2. The PADs show a slight dependence on MLT, with a weak maximum at noon. A distinct region with steep PADs lies in the outer edge of the inner belt where the electron flux is relatively low. The distance between the inner and outer belt and the intensity of the geomagnetic activity together determine the variation of PADs in the inner belt. Finally, besides being dependent on electron energy, magnetic activity, and L shell, the results show a clear dependence on MLT, with higher n values on the dayside.« less

Paffenbarger Physical Activity Questionnaire as an additional tool in clinical assessment of patients with coronary artery disease treated with angioplasty.

PubMed

Nowak, Zbigniew; Plewa, Michał; Skowron, Małgorzata; Markiewicz, Andrzej; Kucio, Cezary; Osiadło, Grazyna

2010-01-01

The association between frequency, intensity and duration of physical activity and the risk of cardiovascular disease has been investigated in several studies. Out of many methods used for assessment of physical activity, a questionnaire seems to be a simple and affordable method of assessing the risk of coronary artery disease (CAD). However, the number of clinical studies investigating the usefulness of physical activity questionnaires is limited. To analyse the usefulness of Paffenbarger Physical Activity Questionnaire (PPAQ) in assessment of the correlation between the magnitude of physical activity-related energy expenditure and physical capacity assessed with treadmill exercise test (ET), risk of early onset of major adverse cardiovascular events (MACE) and selected haemodynamic parameters in patients with CAD. The study group consisted of 211 patients aged 34-79 years (mean 59) with CAD, with or without previous myocardial infarction (MI). All patients were surveyed using PPAQ at the time of PCI and then 6 months later together with ET and echocardiography. There was a significant correlation between the value of activity-related weekly energy expenditure assessed with the PPAQ and selected parameters of ET (duration: r = 0.2966, p < 0.0001; METs: r = 0.2221, p < 0.001; VO(2)max: r = 0.3075, p < 0.0001; resting HR: r = 0.1615, p < 0.01 and maximal HR: r = -0.1475, p < 0.01) and echocardiography (LVESD r = 0.2346, p < 0.0001). After the PCI procedure, there was a considerable increase in physical capacity (ET duration: 5.82 vs. 7.48 min, p < 0.0001; MET: 7.57 vs. 9.18, p < 0.0001; VO(2)max: 29.23 vs. 34.79 ml, p < 0.0001; HRmax: 123 vs. 132 beats/min, p < 0.0001) and LV function (EF% 51.64 vs. 52.45%, p < 0.01). There was an insignificant change in total physical activity-related energy expenditure of low intensity (< 4 MET), not exceeding 2000 kcal/week (from 3120.13 to 3139.18 kcal/week, p > 0.05). Thirty-seven patients with MACE had a trend towards a lower value of average weekly energy expenditure than the remaining 174 patients (2690.71 vs. 3206.06 kcal/week, NS). High values of correlation coefficients between the questionnaire results and some variables of ET and echocardiography examination make the PPAQ a useful tool in clinical studies.

Kinetic Analysis of Isothermal Decomposition Process of Sodium Bicarbonate Using the Weibull Probability Function—Estimation of Density Distribution Functions of the Apparent Activation Energies

NASA Astrophysics Data System (ADS)

Janković, Bojan

2009-10-01

The decomposition process of sodium bicarbonate (NaHCO3) has been studied by thermogravimetry in isothermal conditions at four different operating temperatures (380 K, 400 K, 420 K, and 440 K). It was found that the experimental integral and differential conversion curves at the different operating temperatures can be successfully described by the isothermal Weibull distribution function with a unique value of the shape parameter ( β = 1.07). It was also established that the Weibull distribution parameters ( β and η) show independent behavior on the operating temperature. Using the integral and differential (Friedman) isoconversional methods, in the conversion (α) range of 0.20 ≤ α ≤ 0.80, the apparent activation energy ( E a ) value was approximately constant ( E a, int = 95.2 kJmol-1 and E a, diff = 96.6 kJmol-1, respectively). The values of E a calculated by both isoconversional methods are in good agreement with the value of E a evaluated from the Arrhenius equation (94.3 kJmol-1), which was expressed through the scale distribution parameter ( η). The Málek isothermal procedure was used for estimation of the kinetic model for the investigated decomposition process. It was found that the two-parameter Šesták-Berggren (SB) autocatalytic model best describes the NaHCO3 decomposition process with the conversion function f(α) = α0.18(1-α)1.19. It was also concluded that the calculated density distribution functions of the apparent activation energies ( ddfE a ’s) are not dependent on the operating temperature, which exhibit the highly symmetrical behavior (shape factor = 1.00). The obtained isothermal decomposition results were compared with corresponding results of the nonisothermal decomposition process of NaHCO3.

Simultaneous determination of interfacial energy and growth activation energy from induction time measurements

NASA Astrophysics Data System (ADS)

Shiau, Lie-Ding; Wang, Hsu-Pei

2016-05-01

A model is developed in this work to calculate the interfacial energy and growth activation energy of a crystallized substance from induction time data without the knowledge of the actual growth rate. Induction time data for αL-glutamic acid measured with a turbidity probe for various supersaturations at temperatures from 293 to 313 K are employed to verify the developed model. In the model a simple empirical growth rate with growth order 2 is assumed because experiments are conducted at low supersaturation. The results indicate for αL-glutamic acid that the growth activation energy is 39 kJ/mol, which suggests that the growth rate of small nuclei in the agitated induction time experiments is integration controlled. The interfacial energy obtained from the current model is in the range of 5.2-7.4 mJ/m2, which is slightly greater than that obtained from the traditional method (ti-1∝J) for which the value is in the range 4.1-5.7 mJ/m2.

Investigation of pyrolysis kinetics of humic acids from low rank Anatolian coal by thermal analysis

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

Tonbul, Y.; Erdogan, S.

2007-07-01

Thermogravimetric analysis (TGA) of humic acid samples from low rank Anatolian (east of Turkey, Bingol) coal were investigated under atmospheric pressure. The samples were subjected for the decomposition of organic matter ambient to 800{sup o} C at four different heating rates (5, 10, 15, and 20 degrees C min{sup -1}). The humic acid samples were started at decomposition between 170 - 206{sup o}C and amount of residues varied 55-60% according to heating rate. Each of samples showed a single step mass loss. TG/DTG data of samples were analyzed to determine activation energy values by Coats and Redfern method and Arrheniusmore » method. Activation energy values are similar obtained from Coats and Redfern method and Arrhenius method and varied from 25 to 29 kJ mol{sup -1}.« less

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

Experimental and Theoretical Studies on the Viscosity-Structure Correlation for High Alumina-Silicate Melts

NASA Astrophysics Data System (ADS)

Talapaneni, Trinath; Yedla, Natraj; Pal, Snehanshu; Sarkar, Smarajit

2017-06-01

Blast furnaces are encountering high Alumina (Al2O3 > 25 pct) in the final slag due to the charging of low-grade ores. To study the viscosity behavior of such high alumina slags, synthetic slags are prepared in the laboratory scale by maintaining a chemical composition of Al2O3 (25 to 30 wt pct) CaO/SiO2 ratio (0.8 to 1.6) and MgO (8 to 16 wt pct). A chemical thermodynamic software FactSage 7.0 is used to predict liquidus temperature and viscosity of the above slags. Experimental viscosity measurements are performed above the liquidus temperature in the range of 1748 K to 1848 K (1475 °C to 1575 °C). The viscosity values obtained from FactSage closely fit with the experimental values. The viscosity and the slag structure properties are intent by Fourier Transform Infrared (FTIR) and Raman spectroscopy. It is observed that increase in CaO/SiO2 ratio and MgO content in the slag depolymerizes the silicate structure. This leads to decrease in viscosity and activation energy (167 to 149 kJ/mol) of the slag. Also, an addition of Al2O3 content increases the viscosity of slag by polymerization of alumino-silicate structure and activation energy from 154 to 161 kJ/mol. It is witnessed that the activation energy values obtained from experiment closely fit with the Shankar model based on Arrhenius equation.

Metastable and equilibrium phase formation in sputter-deposited Ti/Al multilayer thin films

NASA Astrophysics Data System (ADS)

Lucadamo, G.; Barmak, K.; Lavoie, C.; Cabral, C., Jr.; Michaelsen, C.

2002-06-01

The sequence and kinetics of metastable and equilibrium phase formation in sputter deposited multilayer thin films was investigated by combining in situ synchrotron x-ray diffraction (XRD) with ex situ electron diffraction and differential scanning calorimetry (DSC). The sequence included both cubic and tetragonal modifications of the equilibrium TiAl3 crystal structure. Values for the formation activation energies of the various phases in the sequence were determined using the XRD and DSC data obtained here, as well as activation energy data reported in the literature.

Active control of reheat buzz

NASA Astrophysics Data System (ADS)

Dowling, A. P.; Hooper, N.; Langhorne, P. J.; Bloxsidge, G. J.

1987-01-01

Reheat buzz is a low-frequency combustion instability involving the propagation of longitudinal pressure waves inside a duct in which a flame is anchored. Active control has been successfully applied to this instability. The controller alters the upstream acoustic boundary condition and thereby changes the energy balance in duct. Control is found to reduce the peak in the pressure spectrum due to the combustion instability by 20 dB. The acoustic energy in the whole 0-800-Hz bandwidth is reduced to about 10 percent of its uncontrolled value. A comparison with numerical calculations is presented.

Activation cross sections of α-induced reactions on natZn for Ge and Ga production

NASA Astrophysics Data System (ADS)

Aikawa, M.; Saito, M.; Ebata, S.; Komori, Y.; Haba, H.

2018-07-01

The production cross sections of 68,69Ge and 66,67Ga by α-induced reactions on natZn have been measured using the stacked-foil activation method and off-line γ-ray spectrometry from their threshold energies to 50.7 MeV. The derived cross sections were compared with the previous experimental data and the calculated values in the TENLD-2017 library. Our result shows a slightly larger amplitude than the previous data at the peak, though the peak energy is consistent with them.

Crystallization kinetics of orthorhombic paracetamol from supercooled melts studied by non-isothermal DSC.

PubMed

Nikolakakis, Ioannis; Kachrimanis, Kyriakos

2017-02-01

A simple and highly reproducible procedure was established for the study of orthorhombic paracetamol crystallization kinetics, comprising melting, quench-cooling of the melt and scanning the formed glass by DSC at different heating rates. Results were analyzed on the basis of the mean as well as local values of the Avrami exponent, n, the energy of activation, as well as the Šesták-Berggren two-parameter autocatalytic kinetic model. The mean value of the Avrami kinetic exponent, n, ranged between 3 and 5, indicating deviation from the nucleation and growth mechanism underlying the Johnson-Mehl, Avrami-Kolmogorov (JMAK) model. To verify the extent of the deviation, local values of the Avrami exponent as a function of the volume fraction transformed were calculated. Inspection of the local exponent values indicates that the crystallization mechanism changes over time, possibly reflecting the uncertainty of crystallization onset, instability of nucleation due to an autocatalytic effect of the crystalline phase, and growth anisotropy due to impingement of spherulites in the last stages of crystallization. The apparent energy of activation, E a , has a rather low mean value, close to 81 kJ/mol, which is in agreement with the observed instability of glassy-state paracetamol. Isoconversional methods revealed that E a tends to decrease with the volume fraction transformed, possibly because of the different energy demands of nucleation and growth. The exponents of the Šesták-Berggren two-parameter model showed that the crystallized fraction influences the process, confirming the complexity of the crystallization mechanism.

Three-part joint modeling methods for complex functional data mixed with zero-and-one-inflated proportions and zero-inflated continuous outcomes with skewness.

PubMed

Li, Haocheng; Staudenmayer, John; Wang, Tianying; Keadle, Sarah Kozey; Carroll, Raymond J

2018-02-20

We take a functional data approach to longitudinal studies with complex bivariate outcomes. This work is motivated by data from a physical activity study that measured 2 responses over time in 5-minute intervals. One response is the proportion of time active in each interval, a continuous proportions with excess zeros and ones. The other response, energy expenditure rate in the interval, is a continuous variable with excess zeros and skewness. This outcome is complex because there are 3 possible activity patterns in each interval (inactive, partially active, and completely active), and those patterns, which are observed, induce both nonrandom and random associations between the responses. More specifically, the inactive pattern requires a zero value in both the proportion for active behavior and the energy expenditure rate; a partially active pattern means that the proportion of activity is strictly between zero and one and that the energy expenditure rate is greater than zero and likely to be moderate, and the completely active pattern means that the proportion of activity is exactly one, and the energy expenditure rate is greater than zero and likely to be higher. To address these challenges, we propose a 3-part functional data joint modeling approach. The first part is a continuation-ratio model to reorder the ordinal valued 3 activity patterns. The second part models the proportions when they are in interval (0,1). The last component specifies the skewed continuous energy expenditure rate with Box-Cox transformations when they are greater than zero. In this 3-part model, the regression structures are specified as smooth curves measured at various time points with random effects that have a correlation structure. The smoothed random curves for each variable are summarized using a few important principal components, and the association of the 3 longitudinal components is modeled through the association of the principal component scores. The difficulties in handling the ordinal and proportional variables are addressed using a quasi-likelihood type approximation. We develop an efficient algorithm to fit the model that also involves the selection of the number of principal components. The method is applied to physical activity data and is evaluated empirically by a simulation study. Copyright © 2017 John Wiley & Sons, Ltd.

Ultrafast Nanoscale Raman Thermometry Proves Heating Is Not a Primary Mechanism for Plasmon-Driven Photocatalysis.

PubMed

Keller, Emily L; Frontiera, Renee R

2018-06-08

Plasmonic materials efficiently convert light to various forms of energies for many applications, including photocatalysis, photovoltaics, and photothermal therapies. In particular, plasmonic photocatalysts hold incredible promise for highly selective sunlight-driven catalysis through the generation of highly energetic holes and electrons used to drive chemical reactions. However, plasmons are also known to generate heat, and the partitioning of photoexcitation energy into hot carriers and heat on molecularly relevant time scales is not well understood, yet plays a crucial role in designing and understanding these photocatalysts. Using an ultrafast surface-enhanced Raman thermometry technique, we probe the effective temperature, equivalent to the mode-specific increase of vibrational kinetic energy, of molecules adsorbed to gold nanoparticle aggregates in the most active hot spots on the picosecond time scale of chemical reactivity. This represents the first measurement of vibrational energy deposition for coupled molecular-plasmonic systems on the picosecond time scale of molecular motion. We find that upon plasmon excitation, the adsorbates in the hot spots undergo an initial energy transfer within several picoseconds that changes the effective temperature of the system by less than 100 K, even at peak flux values 10 8 times stronger than focused sunlight. The energy quickly dissipates from the adsorbates into the surroundings in less than 5 ps, even at the highest values of photoexcitation. This surprisingly modest energy transfer of the most active regions of the plasmonic materials on the ultrafast time scale decisively proves that most plasmonic photocatalysis is not primarily thermally driven.

Study of changes induced in thermal properties of starch by incorporating Ag nanoparticles

NASA Astrophysics Data System (ADS)

Meena, Sharma, Annu

2018-05-01

This report presents the study of thermal properties of starch and Ag-starch nanocomposite films fabricated via chemical reduction method followed by solution casting. Thermo gravimetric analysis was utilized to investigate the effect of varying concentration of Ag nanoparticles on thermal stability and activation energy of starch. Activation energy that is the energy required for initialization of degradation process of starch comes out to be 238.9 kJ/mol which decreases to a value of 174.6 kJ/mol for Ag-starch nanocomposite film containing 0.50 wt% of Ag nanoparticles. Moreover the thermal stability of starch increases with the increasing concentration of Ag nanoparticles.

Low-carbon energy policy and ambient air pollution in Shanghai, China: a health-based economic assessment.

PubMed

Chen, Changhong; Chen, Bingheng; Wang, Bingyan; Huang, Cheng; Zhao, Jing; Dai, Yi; Kan, Haidong

2007-02-01

Energy and related health issues are of growing concern worldwide today. To investigate the potential public health and economic impact of ambient air pollution under various low-carbon energy scenarios in Shanghai, we estimated the exposure level of Shanghai residents to air pollution under various planned scenarios, and assessed the public health impact using concentration-response functions derived from available epidemiologic studies. We then estimated the corresponding economic values of the health effects based on unit values for each health outcome. Our results show that ambient air pollution in relation to low-carbon energy scenarios could have a significant impact on the future health status of Shanghai residents, both in physical and monetary terms. Compared with the base case scenario, implementation of various low-carbon energy scenarios could prevent 2804-8249 and 9870-23,100 PM10-related avoidable deaths (mid-value) in 2010 and 2020, respectively. It could also decrease incidence of several relevant diseases. The corresponding economic benefits could reach 507.31-1492.33 and 2642.45-6192.11 million U.S. dollars (mid-value) in 2010 and 2020, respectively. These findings illustrate that a low-carbon energy policy will not only decrease the emission of greenhouse gases, but also play an active role in the reduction of air pollutant emissions, improvement of air quality, and promotion of public health. Our estimates can provide useful information to local decision-makers for further cost-benefit analysis.

Assessment of Cognitive Processing by Multiple Sclerosis Patients Using Electroencephalographic Energy Density Analysis

NASA Technical Reports Server (NTRS)

Montgomery, Leslie D.; Ku, Yu-Tsuan E.; Luna, Bernadette; Montgomery, Richard W.; Kliss, Mark (Technical Monitor)

1997-01-01

Recent neuropsychological studies demonstrate that cognitive dysfunction is a common symptom in patients with multiple sclerosis. In many cases the presence of cognitive impairment affects the patient's daily activities to a greater extent than would be found due to their physical disability alone. Cognitive dysfunction can have a significant impact on the quality of life of both the patient and that of their primary caregiver. Two cognitively impaired male MS patients were given a visual discrimination task before and after a one hour cooling period. The subjects were presented a series of either red or blue circles or triangles. One of these combinations, or one fourth of the stimuli, was designated as the "target" presentation. EEG was recorded from 20 scalp electrodes using a Tracor Northern 7500 EEG/ERP system. Oral and ear temperatures were obtained and recorded manually every five minutes during the one hour cooling period. The EEG ERP signatures from each series of stimuli were analyzed in the energy density domain to determine the locus of neural activity at each EEG sampling time. The first subject's ear temperature did not decrease during the cooling period. It was actually elevated approximately 0.05C by the end of the cooling period compared to his mean of control period value. In turn, Subject One's discrimination performance and cortical energy remained essentially the same after body cooling. In contrast, Subject Two's ear temperature decreased approx. 0.8C during his cooling period. Subject Two's ERROR score decreased from 12 during the precooling control period to 2 after cooling. His ENERGY value increased approximately 300%, from a precooling value of approximately 200 to a postcooling value of nearly 600.

Accuracy of a novel multi-sensor board for measuring physical activity and energy expenditure

PubMed Central

Lester, Jonathan; Migotsky, Sean; Goh, Jorming; Higgins, Lisa; Borriello, Gaetano

2011-01-01

The ability to relate physical activity to health depends on accurate measurement. Yet, none of the available methods are fully satisfactory due to several factors. This study examined the accuracy of a multi-sensor board (MSB) that infers activity types (sitting, standing, walking, stair climbing, and running) and estimates energy expenditure in 57 adults (32 females) 39.2 ± 13.5 years. In the laboratory, subjects walked and ran on a treadmill over a select range of speeds and grades for 3 min each (six stages in random order) while connected to a stationary calorimeter, preceded and followed by brief sitting and standing. On a different day, subjects completed scripted activities in the field connected to a portable calorimeter. The MSB was attached to a strap at the right hip. Subjects repeated one condition (randomly selected) on the third day. Accuracy of inferred activities compared with recorded activities (correctly identified activities/total activities × 100) was 97 and 84% in the laboratory and field, respectively. Absolute accuracy of energy expenditure [100 – absolute value (kilocalories MSB – kilocalories calorimeter/kilocalories calorimeter) × 100] was 89 and 76% in the laboratory and field, the later being different (P < 0.05) from the calorimeter. Test–retest reliability for energy expenditure was significant in both settings (P < 0.0001; r = 0.97). In general, the MSB provides accurate measures of activity type in laboratory and field settings and energy expenditure during treadmill walking and running although the device underestimates energy expenditure in the field. PMID:21249383

Comparison of doubly labeled water with respirometry at low- and high-activity levels

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

Westerterp, K.R.; Brouns, F.; Saris, W.H.

1988-07-01

In previous studies the doubly labeled water method for measuring energy expenditure in free-living humans has been validated against respirometry under sedentary conditions. In the present investigation, energy expenditure is measured simultaneously with doubly labeled water and respirometry at low- and high-activity levels. Over 6 days, five subjects were measured doing mainly sedentary activities like desk work; their average daily metabolic rate was 1.40 +/- 0.09 (SD) times sleeping metabolic rate. Four subjects were measured twice over 3.5 days, including 2 days with heavy bicycle ergometer work, resulting in an average daily metabolic rate of 2.61 +/- 0.25 (SD) timesmore » sleeping metabolic rate. At the low-activity level, energy expenditures from the doubly labeled water method were on the average 1.4 +/- 3.9% (SD) larger than those from respirometry. At the high-activity level, the doubly labeled water method yielded values that were 1.0 +/- 7.0% (SD) lower than those from respirometry. Results demonstrate the utility of the doubly labeled water method for the determination of energy expenditure in the range of activity levels in daily life.« less

Energy conversion in isothermal nonlinear irreversible processes - struggling for higher efficiency

NASA Astrophysics Data System (ADS)

Ebeling, W.; Feistel, R.

2017-06-01

First we discuss some early work of Ulrike Feudel on structure formation in nonlinear reactions including ions and the efficiency of the conversion of chemical into electrical energy. Then we give some survey about isothermal energy conversion from chemical to higher forms of energy like mechanical, electrical and ecological energy. Isothermal means here that there are no temperature gradients within the model systems. We consider examples of energy conversion in several natural processes and in some devices like fuel cells. Further, as an example, we study analytically the dynamics and efficiency of a simple "active circuit" converting chemical into electrical energy and driving currents which is roughly modeling fuel cells. Finally we investigate an analogous ecological system of Lotka-Volterra type consisting of an "active species" consuming some passive "chemical food". We show analytically for both these models that the efficiency increases with the load, reaches values higher then 50 percent in a narrow regime of optimal load and goes beyond some maximal load abruptly to zero.

Control of Solar Power Plants Connected Grid with Simple Calculation Method on Residential Homes

NASA Astrophysics Data System (ADS)

Kananda, Kiki; Nazir, Refdinal

2017-12-01

One of the most compatible renewable energy in all regions to apply is solar energy. Solar power plants can be built connected to existing or stand-alone power grids. In assisting the residential electricity in which there is a power grid, then a small scale solar energy power plants is very appropriate. However, the general constraint of solar energy power plants is still low in terms of efficiency. Therefore, this study will explain how to control the power of solar power plants more optimally, which is expected to reactive power to zero to raise efficiency. This is a continuation of previous research using Newton Rapshon control method. In this study we introduce a simple method by using ordinary mathematical calculations of solar-related equations. In this model, 10 PV modules type of ND T060M1 with a 60 Wp capacity are used. The calculations performed using MATLAB Simulink provide excellent value. For PCC voltage values obtained a stable quantity of approximately 220 V. At a maximum irradiation condition of 1000 W / m2, the reactive power value of Q solar generating system maximum 20.48 Var and maximum active power of 417.5 W. In the condition of lower irradiation, value of reactive power Q almost close to zero 0.77Var. This simple mathematical method can provide excellent quality control power values.

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

Wang, Xia; Wang, Yanlong; Silver, Mark A.

An ultrahigh proton conductivity of 2.91 × 10 −2 S cm −1 and an ultralow activation energy of 0.10 eV were observed in an anionic lanthanide-organic framework. Both values approach the records for proton-conducting MOF materials.

Smart approaches for assessing free-living energy expenditure following identification of types of physical activity.

PubMed

Plasqui, G

2017-02-01

Accurate assessment of physical activity and energy expenditure has been a research focus for many decades. A variety of wearable sensors have been developed to objectively capture physical activity patterns in daily life. These sensors have evolved from simple pedometers to tri-axial accelerometers, and multi sensor devices measuring different physiological constructs. The current review focuses on how activity recognition may help to improve daily life energy expenditure assessment. A brief overview is given about how different sensors have evolved over time to pave the way for recognition of different activity types. Once the activity is recognized together with the intensity of the activity, an energetic value can be attributed. This concept can then be tested in daily life using the independent reference technique doubly labeled water. So far, many studies have been performed to accurately identify activity types, and some of those studies have also successfully translated this into energy expenditure estimates. Most of these studies have been performed under standardized conditions, and the true applicability in daily life has rarely been addressed. The results so far however are highly promising, and technological advancements together with newly developed algorithms based on physiological constructs will further expand this field of research. © 2017 World Obesity Federation.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources.

PubMed

Ghorbani, Mahdi; Mehrpouyan, Mohammad; Davenport, David; Ahmadi Moghaddas, Toktam

2016-06-01

The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources

PubMed Central

Ghorbani, Mahdi; Davenport, David

2016-01-01

Abstract Aim The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Background Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. Materials and methods MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Results Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Conclusions Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems. PMID:27247558

Validation of a novel protocol for calculating estimated energy requirements and average daily physical activity ratio for the US population: 2005-2006.

PubMed

Archer, Edward; Hand, Gregory A; Hébert, James R; Lau, Erica Y; Wang, Xuewen; Shook, Robin P; Fayad, Raja; Lavie, Carl J; Blair, Steven N

2013-12-01

To validate the PAR protocol, a novel method for calculating population-level estimated energy requirements (EERs) and average physical activity ratio (APAR), in a nationally representative sample of US adults. Estimates of EER and APAR values were calculated via a factorial equation from a nationally representative sample of 2597 adults aged 20 and 74 years (US National Health and Nutrition Examination Survey; data collected between January 1, 2005, and December 31, 2006). Validation of the PAR protocol-derived EER (EER(PAR)) values was performed via comparison with values from the Institute of Medicine EER equations (EER(IOM)). The correlation between EER(PAR) and EER(IOM) was high (0.98; P<.001). The difference between EER(PAR) and EER(IOM) values ranged from 40 kcal/d (1.2% higher than EER(IOM)) in obese (body mass index [BMI] ≥30) men to 148 kcal/d (5.7% higher) in obese women. The 2005-2006 EERs for the US population were 2940 kcal/d for men and 2275 kcal/d for women and ranged from 3230 kcal/d in obese (BMI ≥30) men to 2026 kcal/d in normal weight (BMI <25) women. There were significant inverse relationships between APAR and both obesity and age. For men and women, the APAR values were 1.53 and 1.52, respectively. Obese men and women had lower APAR values than normal weight individuals (P¼.023 and P¼.015, respectively) [corrected], and younger individuals had higher APAR values than older individuals (P<.001). The PAR protocol is an accurate method for deriving nationally representative estimates of EER and APAR values. These descriptive data provide novel quantitative baseline values for future investigations into associations of physical activity and health. Copyright © 2013 Mayo Foundation for Medical Education and Research. Published by Elsevier Inc. All rights reserved.

Energy expenditure during common sitting and standing tasks: examining the 1.5 MET definition of sedentary behaviour.

PubMed

Mansoubi, Maedeh; Pearson, Natalie; Clemes, Stacy A; Biddle, Stuart Jh; Bodicoat, Danielle H; Tolfrey, Keith; Edwardson, Charlotte L; Yates, Thomas

2015-05-29

Sedentary behavior is defined as any waking behavior characterized by an energy expenditure of 1.5 METS or less while in a sitting or reclining posture. This study examines this definition by assessing the energy cost (METs) of common sitting, standing and walking tasks. Fifty one adults spent 10 min during each activity in a variety of sitting tasks (watching TV, Playing on the Wii, Playing on the PlayStation Portable (PSP) and typing) and non-sedentary tasks (standing still, walking at 0.2, 0.4, 0.6, 0.8, 1.0, 1.2, 1.4, and 1.6 mph). Activities were completed on the same day in a random order following an assessment of resting metabolic rate (RMR). A portable gas analyzer was used to measure oxygen uptake, and data were converted to units of energy expenditure (METs). Average of standardized MET values for screen-based sitting tasks were: 1.33 (SD: 0.24) METS (TV), 1.41 (SD: 0.28) (PSP), and 1.45 (SD: 0.32) (Typing). The more active, yet still seated, games on the Wii yielded an average of 2.06 (SD: 0.5) METS. Standing still yielded an average of 1.59 (SD: 0.37) METs. Walking MET values increased incrementally with speed from 2.17 to 2.99 (SD: 0.5 - 0.69) METs. The suggested 1.5 MET threshold for sedentary behaviors seems reasonable however some sitting based activities may be classified as non-sedentary. The effect of this on the definition of sedentary behavior and associations with metabolic health needs further investigation.

An innovative brioche enriched in protein and energy improves the nutritional status of malnourished nursing home residents compared to oral nutritional supplement and usual breakfast: FARINE+ project.

PubMed

Van Wymelbeke, Virginie; Brondel, Laurent; Bon, Francis; Martin-Pfitzenmeyer, Isabelle; Manckoundia, Patrick

2016-10-01

To compare the effects of a 12-week nutritional intervention, in which an innovative protein-and-energy-enriched brioche, an oral nutritional supplement or a usual breakfast were eaten, on food intake and nutritional status in nursing home residents. Three-armed, multicentre, controlled trial. Eight nursing homes in Burgundy, France. Sixty-eight malnourished participants aged between 70 and 99 years old. Participants were randomly assigned to one of three groups according to the breakfast provided: brioche group, one portion of 65 g brioche enriched in protein and energy (12.8 g and 180 kcal) added to usual breakfast; supplement group, 200-ml of a ready-to-use, energy-dense liquid (14 g protein and 200 kcal) added to usual breakfast or control group, a usual breakfast only. Total energy intakes were assessed for three days at different periods of the study (day 0, day 30 and day 90); blood parameters, nutritional status (mini nutritional assessment, weight) and functional capacities (grip strength and activity level) were measured at the beginning and at the end of the nutritional intervention study (day 0 and day 90). The participants of the brioche group had higher total energy intakes at day 30 (p value 0.004) and at day 90 (p value 0.018) compared with the supplement group and the control group. At the end of the interventional study, 72% of the participants in the brioche group had reached the recommended minimum level of protein of 0.8 g/kg/day, compared with 53% in the supplement group and 36% in the control group (p value 0.036). In addition, between day 0 and day 90 in the brioche group, blood levels of vitamins B 9 , B 2 , D (all p value <0.001), B 6 (p value 0.026) and B 12 (p value 0.036) had increased and plasma homocysteine had decreased (p value 0.024). The protein-and-energy-enriched brioche effectively increased energy and protein intakes and improved the nutritional status of elderly people living in nursing homes. It could be a good alternative to oral liquid nutritional supplements to counteract protein-energy-malnutrition. Copyright © 2016 European Society for Clinical Nutrition and Metabolism. Published by Elsevier Ltd. All rights reserved.

Thermal decomposition and kinetics of coal and fermented cornstalk using thermogravimetric analysis.

PubMed

He, Yuyuan; Chang, Chun; Li, Pan; Han, Xiuli; Li, Hongliang; Fang, Shuqi; Chen, Junying; Ma, Xiaojian

2018-07-01

The thermal behavior and kinetics of Yiluo coal (YC) and the residues of fermented cornstalk (FC) were investigated in this study. The Kissinger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa (FWO) methods were used for the kinetic analysis of the pyrolysis process. The results showed that the activation energy (E α ) was increased with the increase of the thermal conversion rate (α), and the average values of E α of YC, FC and the blend (m YC /m FC  = 6/4) were 304.26, 224.94 and 233.46 kJ/mol, respectively. The order reaction model function for the blend was also developed by the master-plots method. By comparing the E a and the enthalpy, it was found that the blend was favored to format activated complex due to the lower potential energy barrier. Meanwhile, the average value of Gibbs free energy of the blend was 169.83 kJ/mol, and the changes of entropies indicated that the pyrolysis process was evolved from ordered-state to disordered-state. Copyright © 2018 Elsevier Ltd. All rights reserved.

A new type of high energy asymmetric capacitor with nanoporous carbon electrodes in aqueous electrolyte

NASA Astrophysics Data System (ADS)

Khomenko, V.; Raymundo-Piñero, E.; Béguin, F.

A new type of low cost and high energy asymmetric capacitor based on only activated carbons for both electrodes has been developed in a safe and environment friendly aqueous electrolyte. In such electrolyte, the charges are stored in the electrical double-layer and through fast faradaic charge transfer processes. By taking profit of different redox reactions occurring in the positive and negative ranges of potential, it is possible to optimize the capacitor either by balancing the mass of the electrodes or by using different optimized carbons for the positive and negative electrodes. The best results are obtained in the latter case, by utilizing different pseudo-faradaic properties of carbons in order to increase the capacitance and to shift the potentials of water decomposition and destructive oxidation of activated carbon to more negative and positive values, respectively. After an additional adjustment of potentials by mass-balancing the two electrodes, the electrochemical capacitor can be reversibly charged/discharged at 1.6 V in aqueous medium, with energy densities close to the values obtained with electrical double-layer capacitors working in organic electrolytes, while avoiding their disadvantages.

Improving Preservice Chemistry Teachers' Content Knowledge through Intervention Activities

ERIC Educational Resources Information Center

Wheeldon, Ruth

2017-01-01

The effect of intervention activities on the chemistry content knowledge of 92 preservice chemistry teachers (PSCT) was examined via a pre and post true/false with confidence level test focusing on ionisation energy values and the use of a common alternative conception (AC). Data were collected from three cohorts of PSCT each engaged in a one year…

Characterizations of substrate and enzyme specificity of glucoamylase assays of mucosal starch digestion with determinations of group and single biopsy reference values

USDA-ARS?s Scientific Manuscript database

Carbohydrate digesting enzyme activities are measured in duodenal biopsies to detect deficiencies of lactase and sucrase activities, however glucoamylase (GA) assays for starch digestion are not included. Because food starch represents half of energy intake in the human diet, assays for starch diges...

Breakup and n -transfer effects on the fusion reactions Li,76+Sn,119120 around the Coulomb barrier

NASA Astrophysics Data System (ADS)

Fisichella, M.; Shotter, A. C.; Figuera, P.; Lubian, J.; Di Pietro, A.; Fernandez-Garcia, J. P.; Ferreira, J. L.; Lattuada, M.; Lotti, P.; Musumarra, A.; Pellegriti, M. G.; Ruiz, C.; Scuderi, V.; Strano, E.; Torresi, D.; Zadro, M.

2017-03-01

This paper presents values of complete fusion cross sections deduced from activation measurements for the reactions 6Li+120Sn and 7Li+119Sn , and for a projectile energy range from 17.5 to 28 MeV in the center-of-mass system. A new deconvolution analysis technique is used to link the basic activation data to the actual fusion excitation function. The complete fusion cross sections above the barrier are suppressed by about 70 % and 85 % with respect to the universal fusion function, used as a standard reference, in the 6Li and 7Li induced reactions, respectively. From a comparison of the excitation functions of the two systems at energies below the barrier, no significant differences can be observed, despite the two systems have different n -transfer Q values. This observation is supported by the results of coupled reaction channels (CRC) calculations.

Study of molybdenum-aluminum interdiffusion kinetics and contact resistance for VLSI applications

NASA Astrophysics Data System (ADS)

Singh, R. N.; Brown, D. M.; Kim, M. J.; Smith, G. A.

1985-12-01

Interdiffusion barrier characteristics of molybdenum thin film with aluminum-1% Si is studied between 733 and 763 K via sheet and contact resistance measurements, Rutherford backscattering spectrometry, secondary ion mass spectrometry, and x-ray diffraction analysis. The results indicate that thermal annealing of Mo/Al-1% Si thin film couples leads to MoAl12 compound formation initially as a nonplanar front, but extensive annealing results in complete transformation of Al-1% Si to MoAl12 and a significant increase in contact resistance. The interdiffusion kinetics is diffusion controlled and shows parabolic time dependence, incubation periods, and extremely high activation energy value of 5.9 eV. The incubation periods and an high activation energy values are explained by the presence of silicon precipitates at the Mo/Al-1% Si interface. Implications of these observations to VLSI device characteristics are discussed and a safe time-temperature processing regime is proposed.

Modeling Initial Stage of Ablation Material Pyrolysis: Graphitic Precursor Formation and Interfacial Effects

NASA Technical Reports Server (NTRS)

Desai, Tapan G.; Lawson, John W.; Keblinski, Pawel

2010-01-01

Reactive molecular dynamics simulations are used to study initial stage of pyrolysis of ablation materials and their composites with carbon nanotubes and carbon fibers. The products formed during pyrolysis are characterized and water is found as the primary product in all cases. The water formation mechanisms are analyzed and the value of the activation energy for water formation is estimated. A detailed study on graphitic precursor formation reveals the presence of two temperature zones. In the lower temperature zone (less than 2000 K) polymerization occurs resulting in formation of large, stable graphitic precursors, and in the high temperature zone (greater than 2000 K) polymer scission results in formation of short polymer chains/molecules. Simulations performed in the high temperature zone on the phenolic resin composites (with carbon nanotubes and carbon fibers) shows that the presence of interfaces had no substantial effect on the chain scission rate or the activation energy value for water formation.

A simple model of entropy relaxation for explaining effective activation energy behavior below the glass transition temperature.

PubMed

Bisquert, Juan; Henn, François; Giuntini, Jean-Charles

2005-03-01

Strong changes in relaxation rates observed at the glass transition region are frequently explained in terms of a physical singularity of the molecular motions. We show that the unexpected trends and values for activation energy and preexponential factor of the relaxation time tau, obtained at the glass transition from the analysis of the thermally stimulated current signal, result from the use of the Arrhenius law for treating the experimental data obtained in nonstationary experimental conditions. We then demonstrate that a simple model of structural relaxation based on a time dependent configurational entropy and Adam-Gibbs relaxation time is sufficient to explain the experimental behavior, without invoking a kinetic singularity at the glass transition region. The pronounced variation of the effective activation energy appears as a dynamic signature of entropy relaxation that governs the change of relaxation time in nonstationary conditions. A connection is demonstrated between the peak of apparent activation energy measured in nonequilibrium dielectric techniques, with the overshoot of the dynamic specific heat that is obtained in calorimetry techniques.

Creep Deformation by Dislocation Movement in Waspaloy

PubMed Central

Whittaker, Mark; Harrison, Will; Deen, Christopher; Rae, Cathie; Williams, Steve

2017-01-01

Creep tests of the polycrystalline nickel alloy Waspaloy have been conducted at Swansea University, for varying stress conditions at 700 °C. Investigation through use of Transmission Electron Microscopy at Cambridge University has examined the dislocation networks formed under these conditions, with particular attention paid to comparing tests performed above and below the yield stress. This paper highlights how the dislocation structures vary throughout creep and proposes a dislocation mechanism theory for creep in Waspaloy. Activation energies are calculated through approaches developed in the use of the recently formulated Wilshire Equations, and are found to differ above and below the yield stress. Low activation energies are found to be related to dislocation interaction with γ′ precipitates below the yield stress. However, significantly increased dislocation densities at stresses above yield cause an increase in the activation energy values as forest hardening becomes the primary mechanism controlling dislocation movement. It is proposed that the activation energy change is related to the stress increment provided by work hardening, as can be observed from Ti, Ni and steel results. PMID:28772421

The Role of Awards Programs in Stimulating Energy Efficient Behavior: A Study of Award Winners

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

McDermott, Christa; Malone, Elizabeth L.

The value of formal awards programs may be principally in gaining wider recognition for achievements in energy efficiency. But how do these programs contribute to the goal that is presumably behind this value, i.e., stimulating further energy efficient behavior, beyond publicizing the awards ceremonies and describing the projects via websites, posters, and the like? Interviews with 22 individuals and teams of award winners under the Department of Energy Federal Energy Management Program (DOE FEMP) yield insights on the roles that awards programs can play in stimulating energy efficient behavior, especially with regard to institutional dimensions of such behavior. Award winnersmore » identified institutional facilitators and barriers in their projects and programs as well as factors in their implementation processes, thus providing information that can guide other efforts. Although only one of the interviewees affirmed that winning an award was a motivating factor, awards do validate often-hard-won achievements through recognition and, in some cases, additional resources, thus stimulating both the winners themselves and those who see the achievements to further energy-saving activities. Finally, award winners’ responses demonstrated the importance of behavioral and institutional change in energy efficiency.« less

Hysteretic energy prediction method for mainshock-aftershock sequences

NASA Astrophysics Data System (ADS)

Zhai, Changhai; Ji, Duofa; Wen, Weiping; Li, Cuihua; Lei, Weidong; Xie, Lili

2018-04-01

Structures located in seismically active regions may be subjected to mainshock-aftershock (MSAS) sequences. Strong aftershocks significantly affect the hysteretic energy demand of structures. The hysteretic energy, E H,seq, is normalized by mass m and expressed in terms of the equivalent velocity, V D,seq, to quantitatively investigate aftershock effects on the hysteretic energy of structures. The equivalent velocity, V D,seq, is computed by analyzing the response time-history of an inelastic single-degree-of-freedom (SDOF) system with a varying vibration period subjected to 309 MSAS sequences. The present study selected two kinds of MSAS sequences, with one aftershock and two aftershocks, respectively. The aftershocks are scaled to maintain different relative intensities. The variation of the equivalent velocity, V D,seq, is studied for consideration of the ductility values, site conditions, relative intensities, number of aftershocks, hysteretic models, and damping ratios. The MSAS sequence with one aftershock exhibited a 10% to 30% hysteretic energy increase, whereas the MSAS sequence with two aftershocks presented a 20% to 40% hysteretic energy increase. Finally, a hysteretic energy prediction equation is proposed as a function of the vibration period, ductility value, and damping ratio to estimate hysteretic energy for mainshock-aftershock sequences.

Physical activity levels from a meta-analysis of doubly labeled water studies for validating energy intake as measured by dietary assessment.

PubMed

Black, A E

1996-06-01

Studies using doubly labeled water have identified underreporting of food intake as a problem of dietary surveys. However, reported energy intakes may be evaluated by comparison with energy requirements expressed as multiples of the basal metabolic rate, and a formula for calculating the value below which reported intake cannot be either a valid measure of habitual intake or a true low intake obtained by chance is presented. The energy requirements of different age-sex groups needed for the comparison with energy intakes have been obtained from a meta-analysis of doubly labeled water data.

Energy aspects of the synchronization of model neurons

NASA Astrophysics Data System (ADS)

Torrealdea, F. J.; D'Anjou, A.; Graña, M.; Sarasola, C.

2006-07-01

We have deduced an energy function for a Hindmarsh-Rose model neuron and we have used it to evaluate the energy consumption of the neuron during its signaling activity. We investigate the balance of energy in the synchronization of two bidirectional linearly coupled neurons at different values of the coupling strength. We show that when two neurons are coupled there is a specific cost associated to the cooperative behavior. We find that the energy consumption of the neurons is incoherent until very near the threshold of identical synchronization, which suggests that cooperative behaviors without complete synchrony could be energetically more advantageous than those with complete synchrony.

Ab Initio energetics of SiO bond cleavage.

PubMed

Hühn, Carolin; Erlebach, Andreas; Mey, Dorothea; Wondraczek, Lothar; Sierka, Marek

2017-10-15

A multilevel approach that combines high-level ab initio quantum chemical methods applied to a molecular model of a single, strain-free SiOSi bridge has been used to derive accurate energetics for SiO bond cleavage. The calculated SiO bond dissociation energy and the activation energy for water-assisted SiO bond cleavage of 624 and 163 kJ mol -1 , respectively, are in excellent agreement with values derived recently from experimental data. In addition, the activation energy for H 2 O-assisted SiO bond cleavage is found virtually independent of the amount of water molecules in the vicinity of the reaction site. The estimated reaction energy for this process including zero-point vibrational contribution is in the range of -5 to 19 kJ mol -1 . © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Enhancement of Cognitive Processing by Multiple Sclerosis Patients Using Liquid Cooling Technology: A Case Study

NASA Technical Reports Server (NTRS)

Montgomery, Leslie D.; Ku, Yu-Tsuan E.; Montgomery, Richard W.; Kliss, Mark (Technical Monitor)

1997-01-01

Recent neuropsychological studies demonstrate that cognitive dysfunction is a common symptom in patients with multiple sclerosis. In many cases the presence of cognitive impairment affects the patient's daily activities to a greater extent than would be found due to their physical disability alone. Cognitive dysfunction can have a significant impact on the quality of life of both the patient and that of their primary caregiver. Two cognitively impaired male MS patients were given a visual discrimination task before and after a one hour cooling period. The subjects were presented a series of either red or blue circles or triangles. One of these combinations, or one fourth of the stimuli, was designated as the "target" presentation. EEG was recorded from 20 scalp electrodes using a Tracor Northern 7500 EEG/ERP system. Oral and ear temperatures were obtained and recorded manually every five minutes during the one hour cooling period. The EEG ERP signatures from each series of stimuli were analyzed in the energy density domain to determine the locus of neural activity at each EEG sampling time. The first subject's ear temperature did not decrease during the cooling period. It was actually elevated approximately 0.05 C by the end of the cooling period compared to his mean of control period value. In turn, Subject One's discrimination performance and cortical energy remained essentially the same after body cooling. In contrast, Subject Two's ear temperature decreased approx. 0.8 C during his cooling period. Subject Two's ERROR score decreased from 12 during the precooling control period to 2 after cooling. His ENERGY value increased approximately 300%, from a precooling value of approximately 200 to a postcooling value of nearly 600. These findings might be interpreted by the following three-part hypothesis: (1) the general cognitive impairment of MS patients may be a result of low or unfocused metabolic energy conversion in the cortex; (2) such differences show up most strongly in reduced energy in the occipital region during the initial processing of the precooling period visual stimulus which may indicate impaired early visual processing; and (3) increased postcooling activation in the le ft angular gyrus may result in enhanced higher-level reasoning related to processing visual task information. By this hypothesis the superior performance of Subject Two following body cooling may be a result of increased neural activation in his early visual recognition and processing centers.

Protein/energy ratios of current diets in developed and developing countries compared with a safe protein/energy ratio: implications for recommended protein and amino acid intakes.

PubMed

Millward, D Joe; Jackson, Alan A

2004-05-01

Revised estimates of protein and amino acid requirements are under discussion by the Food and Agriculture Organization (FAO)/World Health Organizaion (WHO), and have been proposed in a recent report on Dietary Reference Intakes (DRIs) from the USA. The nature and magnitude of these requirements are not entirely resolved, and no consideration has been given to the potential influence of metabolic adaptation on dietary requirements. We have examined the implications of these new values, and of the conceptual metabolic framework in which they are used, for defining the nutritional adequacy of protein intakes in developed and developing countries. We have expressed proposed values for protein requirements in relation to energy requirements, predicted for physical activity levels of 1.5, 1.75 and 2.0 times basal metabolic rate, in order to generate reference ratios for protein energy/total energy (reference P/E ratio) as a function of age, body weight, gender and physical activity level. Proposed values for amino acid requirements have been used to adjust the available digestible P/E ratio of foods and diets for protein quality. Focusing on the diets of UK omnivores and vegetarians and on diets in India, the risk of protein deficiency is evaluated from a comparison of P/E ratios of metabolic requirements with protein-quality-adjusted P/E ratios of intakes. A qualitative and conservative estimate of risk of deficiency is made by comparing the adjusted P/E ratio of the intake with a reference P/E ratio calculated for age, body weight, gender and physical activity according to FAO/WHO/United Nations University. A semi-quantitative estimate of risk of deficiency has also been made by the cut point approach, calculated as the proportion of the intake distribution below the mean P/E ratio of the requirement. Values for the quality-adjusted P/E ratio of the diet range from 0.126 for the UK omnivore diet to 0.054 for a rice-based diet of adults in West Bengal, which is lysine-limited, falling to 0.050 for 1-year-old children. The reference P/E ratio for men and women increases with age, is higher for females than males, is higher for small compared with large adults at any age and decreases with physical activity. Thus if a particular diet is potentially limiting in protein, protein deficiency is most likely in large, elderly sedentary women followed by the adolescent female and least likely in moderately active young children, the opposite of what has usually been assumed. Within the currently accepted framework, the diets do not meet the protein needs of the entire population of the UK, have a significant risk of deficiency throughout India for all except extremely active small adults, and are grossly inadequate for all population groups, apart from physically active young children in West Bengal, regardless of body weight or level of food intake. The lysine limitation of the cereal-based Indian diets is dependent on the choice of lysine requirement values from the published range. We consider that the value selected is too high, because of uncertainties and inconsistencies in the approaches used. A more appropriate choice from the lower end of the range would remove the lysine limitation of cereal-based diets, and reduce some of the perceived risk of deficiency. However, diets remain limited by the amount of digestible protein for many population groups, especially in West Bengal. In the context of risk management, one option would be to accept the current values and the conceptual metabolic framework within which they have been derived. This would have major implications for the supplies of high-quality protein to the developing countries. An alternative option would be to re-evaluate the currently proposed values for the requirements for protein and amino acids. We conclude that the choice of values for the adult lysine requirement should be re-evaluated and that serious consideration should be given to the extent to which adaptive mechanisms might enable the metabolic requirement for protein to be met from current intakes. This will entail a better understanding of the relationships between dietary protein and health.

Energetics of photosynthetic glow peaks

PubMed Central

DeVault, Don; Govindjee; Arnold, William

1983-01-01

By postulating temperature-dependent equilibria between two or more electron carriers acting as traps for electrons or holes, it is possible to modify the Randall-Wilkins theory of thermoluminescence so as to explain the abnormally large apparent activation energies and apparent frequency factors observed in photosynthetic glow curves when fitted by unmodified Randall-Wilkins theory. The equilibria serve to inhibit the formation of the light-emitting excited state by withholding the needed precursor state. When the inhibition is released at higher temperature by shift of equilibrium with temperature, the rise of the glow peak can be much faster than would result from Arrhenius behavior based on the true activation energy and so appears to correspond to a higher activation energy accompanied by a larger frequency factor. From another viewpoint, the enthalpy changes, ΔH, of the equilibria tend to add to the activation energy. Similarly the entropy changes, ΔS, of the equilibria tend to add to the entropy of activation, giving the large apparent frequency factors. The positive values of ΔS needed would correspond to entropy decreases in the forward early electron transport. A comparison of the glow peaks obtained by different workers is also presented. PMID:16593283

Heat and mass transfer in unsteady rotating fluid flow with binary chemical reaction and activation energy.

PubMed

Awad, Faiz G; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations.

Activation energy for diamond growth from the carbon-hydrogen gas system at low substrate temperatures

NASA Astrophysics Data System (ADS)

Stiegler, J.; Lang, T.; von Kaenel, Y.; Michler, J.; Blank, E.

1997-01-01

The growth kinetics of diamond films deposited at low substrate temperatures (600-400 °C) from the carbon-hydrogen gas system have been studied. When the substrate temperature alone was varied, independently of all other process parameters in the microwave plasma reactor, an activation energy in the order of 7 kcal/mol was observed. This value did not change with different carbon concentrations in hydrogen. It is supposed that growth kinetics in this temperature range are controlled by a single chemical reaction, probably the abstraction of surface bonded hydrogen by gas phase atomic hydrogen.

Heat and Mass Transfer in Unsteady Rotating Fluid Flow with Binary Chemical Reaction and Activation Energy

PubMed Central

Awad, Faiz G.; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations. PMID:25250830

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

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

Yang, Xiao-Yong; Lu, Yong; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

2015-04-28

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand themore » behavior of helium in ZrC matrix.« less

Dark and photo conductivity analysis of Cu doped CdSe-PVA nanocomposites synthesized by chemical route

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

Rani, Amita; Kurchania, Rajnish; Tripathi, S. K., E-mail: surya@pu.ac.in

2016-05-06

Present communication deals with the study of electrical conductivity measurements of Cu doped CdSe-PVA nanocomposite via chemical method. In electrical measurements, the dark conductivity (σ{sub d}) and the photoconductivity (σ{sub ph}) of CdSe prepared thin films have been studied in the temperature range of 308–343 K. The effect of temperature and the intensity on conductivity has been analyzed for CdSe and CdSe:Cu nanocomposite films. The conductivity of all the samples increases with increasing temperature indicating the semiconducting behavior of the samples. The value of photo activation energy is less than the dark activation energy due to the shift in energy levelsmore » under illumination.« less

Atmospheric energetics in regions of intense convective activity

NASA Technical Reports Server (NTRS)

Fuelberg, H. E.

1977-01-01

Synoptic-scale budgets of kinetic and total potential energy are computed using 3- and 6-h data at nine times from NASA's fourth Atmospheric Variability Experiment (AVE IV). Two intense squall lines occurred during the period. Energy budgets for areas that enclose regions of intense convection are shown to have systematic changes that relate to the life cycles of the convection. Some of the synoptic-scale energy processes associated with the convection are found to be larger than those observed in the vicinity of mature cyclones. Volumes enclosing intense convection are found to have large values of cross-contour conversion of potential to kinetic energy and large horizontal export of kinetic energy. Although small net vertical transport of kinetic energy is observed, values at individual layers indicate large upward transport. Transfer of kinetic energy from grid to subgrid scales of motion occurs in the volumes. Latent heat release is large in the middle and upper troposphere and is thought to be the cause of the observed cyclic changes in the budget terms. Total potential energy is found to be imported horizontally in the lower half of the atmosphere, transported aloft, and then exported horizontally. Although local changes of kinetic energy and total potential energy are small, interaction between volumes enclosing convection with surrounding larger volumes is quite large.

Activation energy determinations suggest that thiols reverse autooxidation of tetrahydrobiopterin by a different mechanism than ascorbate.

PubMed

Valent, Sándor; Tóth, Miklós

2006-01-01

In neutral aqueous solutions tetrahydrobiopterin is oxidized by dioxygen in a reaction that is succinctly described as autooxidation. Ascorbate and thiols moderate this reaction by reversing the oxidative process. In the present study the effect of various thiols on the apparent Arrhenius activation energy of tetrahydrobiopterin autooxidation was characterized and compared to that of ascorbate determined previously. We observed that - in sharp contrast to ascorbate - the efficiency of thiols to protect tetrahydrobiopterin decreased with the elevation of temperature from 22 to 37 degrees C. Accordingly, the apparent Arrhenius activation energies (in kJ/mol) measured in the presence of thiols were consistently greater than the value determined with tetrahydrobiopterin alone (59.6 +/- 1.4) or in the presence of ascorbate (59.9 +/- 2.8). Thus, the energy values were 88.8+/-1.1 with glutathione, 87.6 +/- 2.1 with N-acetylcysteine, 79.2 +/- 1.6 with cysteine, 75.1 +/- 2.4 with dithiotreitol and 70.3 +/- 0.9 with homocysteine. Since thiols are as potent reducing agents as ascorbate, these findings suggest that thiols and ascorbate protect tetrahydrobiopterin from oxidation acting at different steps of the oxidation process. It is likely that thiols reduce quinoidal dihydrobiopterin, whereas ascorbate scavenges the trihydrobiopterin radical to tetrahydrobiopterin. Furthermore, the results indicate that thiols are excellent tools to protect tetrahydrobiopterin from autooxidative decomposition in laboratory experiments conducted at relatively low temperatures, whereas the protective effect diminishes at 37 degrees C, i.e. under physiological conditions.

Dissociation Energetics and Mechanisms of Leucine Enkephalin (M + H)+ and (2M + X)+ Ions (X = H, Li, Na, K, and Rb) Measured by Blackbody Infrared Radiative Dissociation

PubMed Central

Schnier, Paul D.; Price, William D.; Strittmatter, Eric F.; Williams, Evan R.

2005-01-01

The dissociation kinetics of protonated leucine enkephalin and its proton and alkali metal bound dimers were investigated by blackbody infrared radiative dissociation in a Fourier-transform mass spectrometer. From the temperature dependence of the unimolecular dissociation rate constants, Arrhenius activation parameters in the zero-pressure limit are obtained. Protonated leucine enkephalin dissociates to form b4 and (M−H2O)+ ions with an average activation energy (Ea) of 1.1 eV and an A factor of 1010.5 s−1. The value of the A factor indicates that these dissociation processes are rearrangements. The b4 ions subsequently dissociate to form a4 ions via a process with a relatively high activation energy (1.3 eV), but one that is entropically favored. For the cationized dimers, the thermal stability decreases with increasing cation size, consistent with a simple electrostatic interaction in these noncovalent ion–molecule complexes. The Ea and A factors are indistinguishable within experimental error with values of ~1.5 eV and 1017 s−1, respectively. Although not conclusive, results from master equation modeling indicate that all these BIRD processes, except for b4 → a4, are in the rapid energy exchange limit. In this limit, the internal energy of the precursor ion population is given by a Boltzmann distribution and information about the energetics and dynamics of the reaction are obtained directly from the measured Arrhenius parameters. PMID:16554908

Economic viability of phytoremediation of a cadmium contaminated agricultural area using energy maize. Part II: economics of anaerobic digestion of metal contaminated maize in Belgium.

PubMed

Thewys, T; Witters, N; Meers, E; Vangronsveld, J

2010-09-01

This paper deals with remediation of the Campine soil, an agricultural area diffusely contaminated with metals where most farmers raise dairy cattle and grow fodder maize. In a previous study, we calculated the effect of switching from fodder to energy maize on the farmer's income. Selling this energy maize as feedstock for anaerobic digestion to produce renewable energy could lead to a significant increase in his income. This paper explores the economic opportunities for the farmer of digesting the harvested contaminated biomass himself, by performing a Net Present Value (NPV) analysis on the digestion activity and by calculating the probability of a positive NPV of income resulting from the digestion installation. We investigate the trade off between the maximum price for energy maize that can be paid by the digestion activity and the minimum price that the farming activity needs to compensate for covering its production costs. Integrating the previous study in the current analysis results in an increase of total extra income for the farmer (i.e., from both growing energy maize and performing digestion).

Daily energy expenditure by five-year-old children, measured by doubly labeled water.

PubMed

Fontvieille, A M; Harper, I T; Ferraro, R T; Spraul, M; Ravussin, E

1993-08-01

Current recommendations for daily energy requirements in 5-year-old children (90 kcal/kg per day) are based on energy intake associated with normal growth. It is not known, however, how these recommendations compare with total free-living energy expenditure (TEE) and how much of TEE is related to physical activity. The TEE and the resting metabolic rate (RMR) were measured in 28 white children, aged 5 years (15 boys, 13 girls; mean (+/- SD) weight 20.1 +/- 3.4 kg; height 113 +/- 6 cm; fat 20% +/- 5%). The TEE was calculated during a 7-day period from urinary elimination rates of deuterium (2H) and heavy oxygen (18O) by using a modification of the two-point slope-intercept method; RMR was measured by a ventilated-hood indirect calorimeter. Physical activity indexes were also collected from questionnaires completed by the parents. Measured TEE was considerably lower than the recommended dietary allowances (1370 +/- 222 kcal/day vs 1807 +/- 310 kcal/day; p < 0.0001), whereas measured RMR was slightly higher than predicted RMR (1001 +/- 119 kcal/day vs 952 +/- 78 kcal/day; p < 0.001). The energy cost of physical activity accounted for only 16% +/- 7% of TEE. An index of activity, assessed as the difference between the measured TEE and the predicted TEE, correlated positively with past-year sport-leisure activity assessed by questionnaire (r = 0.40; p < 0.05). We conclude that measured TEE in 5-year-old children yields lower values (approximately 400 kcal/day) than current estimates. A minute part of this difference (20 to 30 kcal/day) is related to the changes in energy stores during growth, but most seems due to lower-than-expected levels of physical activity. This might be related to increased television viewing, which replaces activities requiring energy.

A strategic approach to physico-chemical analysis of bis (thiourea) lead chloride - A reliable semi-organic nonlinear optical crystal

NASA Astrophysics Data System (ADS)

Rajagopalan, N. R.; Krishnamoorthy, P.; Jayamoorthy, K.

2017-03-01

Good quality crystals of bis thiourea lead chloride (BTLC) have been grown by slow evaporation method from aqueous solution. Orthorhombic structure and Pna21 space group of the crystals have been identified by single crystal X-ray diffraction. Studies on nucleation kinetics of grown BTLC has been carried out from which meta-stable zone width, induction period, free energy change, critical radius, critical number and growth rate have been calculated. The experimental values of interfacial surface energy for the crystal growth process have been compared with theoretical models. Ultra violet transmittance studies resulted in a high transmittance and wide band gap energy suggested the required optical transparency of the crystal. The second harmonic generation (SHG) and phase matching nature of the crystal have been justified by Kurtz-Perry method. The SHG nature of the crystal has been further attested by the higher values of theoretical hyper polarizability. The dielectric nature of the crystals at different temperatures with varying frequencies has been thoroughly studied. The activation energy values of the electrical process have been calculated from ac conductivity study. Solid state parameters including valence electron plasma energy, Penn gap, Fermi energy and polarisability have been unveiled by theoretical approach and correlated with the crystal's SHG efficiency. The values of hardness number, elastic stiffness constant, Meyer's Index, minimum level of indentation load, load dependent constant, fracture toughness, brittleness index and corrected hardness obtained from Vicker's hardness test clearly showed that the BTLC crystal has good mechanical stability required for NLO device fabrication.

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors.

PubMed

Lu, Ziheng; Chen, Chi; Baiyee, Zarah Medina; Chen, Xin; Niu, Chunming; Ciucci, Francesco

2015-12-28

Lithium-rich anti-perovskites (LiRAPs) are a promising family of solid electrolytes, which exhibit ionic conductivities above 10(-3) S cm(-1) at room temperature, among the highest reported values to date. In this work, we investigate the defect chemistry and the associated lithium transport in Li3OCl, a prototypical LiRAP, using ab initio density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations. We studied three types of charge neutral defect pairs, namely the LiCl Schottky pair, the Li2O Schottky pair, and the Li interstitial with a substitutional defect of O on the Cl site. Among them the LiCl Schottky pair has the lowest binding energy and is the most energetically favorable for diffusion as computed by DFT. This is confirmed by classical MD simulations, where the computed Li ion diffusion coefficients for LiCl Schottky systems are significantly higher than those for the other two defects considered and the activation energy in LiCl deficient Li3OCl is comparable to experimental values. The high conductivities and low activation energies of LiCl Schottky systems are explained by the low energy pathways of Li between the Cl vacancies. We propose that Li vacancy hopping is the main diffusion mechanism in highly conductive Li3OCl.

Seismic energy data analysis of Merapi volcano to test the eruption time prediction using materials failure forecast method (FFM)

NASA Astrophysics Data System (ADS)

Anggraeni, Novia Antika

2015-04-01

The test of eruption time prediction is an effort to prepare volcanic disaster mitigation, especially in the volcano's inhabited slope area, such as Merapi Volcano. The test can be conducted by observing the increase of volcanic activity, such as seismicity degree, deformation and SO2 gas emission. One of methods that can be used to predict the time of eruption is Materials Failure Forecast Method (FFM). Materials Failure Forecast Method (FFM) is a predictive method to determine the time of volcanic eruption which was introduced by Voight (1988). This method requires an increase in the rate of change, or acceleration of the observed volcanic activity parameters. The parameter used in this study is the seismic energy value of Merapi Volcano from 1990 - 2012. The data was plotted in form of graphs of seismic energy rate inverse versus time with FFM graphical technique approach uses simple linear regression. The data quality control used to increase the time precision employs the data correlation coefficient value of the seismic energy rate inverse versus time. From the results of graph analysis, the precision of prediction time toward the real time of eruption vary between -2.86 up to 5.49 days.

Seismic energy data analysis of Merapi volcano to test the eruption time prediction using materials failure forecast method (FFM)

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

Anggraeni, Novia Antika, E-mail: novia.antika.a@gmail.com

The test of eruption time prediction is an effort to prepare volcanic disaster mitigation, especially in the volcano’s inhabited slope area, such as Merapi Volcano. The test can be conducted by observing the increase of volcanic activity, such as seismicity degree, deformation and SO2 gas emission. One of methods that can be used to predict the time of eruption is Materials Failure Forecast Method (FFM). Materials Failure Forecast Method (FFM) is a predictive method to determine the time of volcanic eruption which was introduced by Voight (1988). This method requires an increase in the rate of change, or acceleration ofmore » the observed volcanic activity parameters. The parameter used in this study is the seismic energy value of Merapi Volcano from 1990 – 2012. The data was plotted in form of graphs of seismic energy rate inverse versus time with FFM graphical technique approach uses simple linear regression. The data quality control used to increase the time precision employs the data correlation coefficient value of the seismic energy rate inverse versus time. From the results of graph analysis, the precision of prediction time toward the real time of eruption vary between −2.86 up to 5.49 days.« less

A new dimensionless number highlighted from mechanical energy exchange during running.

PubMed

Delattre, Nicolas; Moretto, Pierre

2008-09-18

This study aimed to highlight a new dimensionless number from mechanical energy transfer occurring at the centre of gravity (Cg) during running. We built two different-sized spring-mass models (SMM #1 and SMM #2). SMM #1 was built from the previously published data, and SMM #2 was built to be dynamically similar to SMM #1. The potential gravitational energy (E(P)), kinetic energy (E(K)), and potential elastic energy (E(E)) were taken into account to test our hypothesis. For both SMM #1 and SMM #2, N(Mo-Dela)=(E(P)+E(K))/E(E) reached the same mean value and was constant (4.1+/-0.7) between 30% and 70% of contact time. Values of N(Mo-Dela) obtained out of this time interval were due to the absence of E(E) at initial and final times of the simulation. This phenomenon does not occur during in vivo running because a leg muscle's pre-activation enables potential elastic energy storage prior to ground contact. Our findings also revealed that two different-sized spring-mass models bouncing with equal N(Mo-Dela) values moved in a dynamically similar fashion. N(Mo-Dela), which can be expressed by the combination of Strouhal and Froude numbers, could be of great interest in order to study animal and human locomotion under Earth's gravity or to induce dynamic similarity between different-sized individuals during bouncing gaits.

A Priori Method of Using Photon Activation Analysis to Determine Unknown Trace Element Concentrations in NIST Standards

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

Green, Jaromy; Sun Zaijing; Wells, Doug

2009-03-10

Photon activation analysis detected elements in two NIST standards that did not have reported concentration values. A method is currently being developed to infer these concentrations by using scaling parameters and the appropriate known quantities within the NIST standard itself. Scaling parameters include: threshold, peak and endpoint energies; photo-nuclear cross sections for specific isotopes; Bremstrahlung spectrum; target thickness; and photon flux. Photo-nuclear cross sections and energies from the unknown elements must also be known. With these quantities, the same integral was performed for both the known and unknown elements resulting in an inference of the concentration of the un-reported elementmore » based on the reported value. Since Rb and Mn were elements that were reported in the standards, and because they had well-identified peaks, they were used as the standards of inference to determine concentrations of the unreported elements of As, I, Nb, Y, and Zr. This method was tested by choosing other known elements within the standards and inferring a value based on the stated procedure. The reported value of Mn in the first NIST standard was 403{+-}15 ppm and the reported value of Ca in the second NIST standard was 87000 ppm (no reported uncertainty). The inferred concentrations were 370{+-}23 ppm and 80200{+-}8700 ppm respectively.« less

Kinetic compensation effect in logistic distributed activation energy model for lignocellulosic biomass pyrolysis.

PubMed

Xu, Di; Chai, Meiyun; Dong, Zhujun; Rahman, Md Maksudur; Yu, Xi; Cai, Junmeng

2018-06-04

The kinetic compensation effect in the logistic distributed activation energy model (DAEM) for lignocellulosic biomass pyrolysis was investigated. The sum of square error (SSE) surface tool was used to analyze two theoretically simulated logistic DAEM processes for cellulose and xylan pyrolysis. The logistic DAEM coupled with the pattern search method for parameter estimation was used to analyze the experimental data of cellulose pyrolysis. The results showed that many parameter sets of the logistic DAEM could fit the data at different heating rates very well for both simulated and experimental processes, and a perfect linear relationship between the logarithm of the frequency factor and the mean value of the activation energy distribution was found. The parameters of the logistic DAEM can be estimated by coupling the optimization method and isoconversional kinetic methods. The results would be helpful for chemical kinetic analysis using DAEM. Copyright © 2018 Elsevier Ltd. All rights reserved.

Morphology, Structural and Dielectric Properties of Vacuum Evaporated V2O5 Thin Films

NASA Astrophysics Data System (ADS)

Sengodan, R.; Shekar, B. Chandar; Sathish, S.

Vanadium pentoxide (V2O5) thin films were deposited on well cleaned glass substrate using evaporation technique under the pressure of 10-5 Torr. The thickness of the films was measured by the multiple beam interferometry technique and cross checked by using capacitance method. Metal-Insulator-Metal (MIM) structure was fabricated by using suitable masks to study dielectric properties. The dielectric properties were studied by employing LCR meter in the frequency range 12 Hz to 100 kHz for various temperatures. The temperature co- efficient of permittivity (TCP), temperature co-efficient of capacitance (TCC) and dielectric constant (ɛ) were calculated. The activation energy was calculated and found to be very low. The activation energy was found to be increasing with increase in frequency. The obtained low value of activation energy suggested that the hopping conduction may be due to electrons rather than ions.

Putting desire on a budget: dopamine and energy expenditure, reconciling reward and resources

PubMed Central

Beeler, Jeff A.; Frazier, Cristianne R. M.; Zhuang, Xiaoxi

2012-01-01

Accumulating evidence indicates integration of dopamine function with metabolic signals, highlighting a potential role for dopamine in energy balance, frequently construed as modulating reward in response to homeostatic state. Though its precise role remains controversial, the reward perspective of dopamine has dominated investigation of motivational disorders, including obesity. In the hypothesis outlined here, we suggest instead that the primary role of dopamine in behavior is to modulate activity to adapt behavioral energy expenditure to the prevailing environmental energy conditions, with the role of dopamine in reward and motivated behaviors derived from its primary role in energy balance. Dopamine has long been known to modulate activity, exemplified by psychostimulants that act via dopamine. More recently, there has been nascent investigation into the role of dopamine in modulating voluntary activity, with some investigators suggesting that dopamine may serve as a final common pathway that couples energy sensing to regulated voluntary energy expenditure. We suggest that interposed between input from both the internal and external world, dopamine modulates behavioral energy expenditure along two axes: a conserve-expend axis that regulates generalized activity and an explore-exploit axes that regulates the degree to which reward value biases the distribution of activity. In this view, increased dopamine does not promote consumption of tasty food. Instead increased dopamine promotes energy expenditure and exploration while decreased dopamine favors energy conservation and exploitation. This hypothesis provides a mechanistic interpretation to an apparent paradox: the well-established role of dopamine in food seeking and the findings that low dopaminergic functions are associated with obesity. Our hypothesis provides an alternative perspective on the role of dopamine in obesity and reinterprets the “reward deficiency hypothesis” as a perceived energy deficit. We propose that dopamine, by facilitating energy expenditure, should be protective against obesity. We suggest the apparent failure of this protective mechanism in Western societies with high prevalence of obesity arises as a consequence of sedentary lifestyles that thwart energy expenditure. PMID:22833718

Sizing procedures for sun-tracking PV system with batteries

NASA Astrophysics Data System (ADS)

Nezih Gerek, Ömer; Başaran Filik, Ümmühan; Filik, Tansu

2017-11-01

Deciding optimum number of PV panels, wind turbines and batteries (i.e. a complete renewable energy system) for minimum cost and complete energy balance is a challenging and interesting problem. In the literature, some rough data models or limited recorded data together with low resolution hourly averaged meteorological values are used to test the sizing strategies. In this study, active sun tracking and fixed PV solar power generation values of ready-to-serve commercial products are recorded throughout 2015-2016. Simultaneously several outdoor parameters (solar radiation, temperature, humidity, wind speed/direction, pressure) are recorded with high resolution. The hourly energy consumption values of a standard 4-person household, which is constructed in our campus in Eskisehir, Turkey, are also recorded for the same period. During sizing, novel parametric random process models for wind speed, temperature, solar radiation, energy demand and electricity generation curves are achieved and it is observed that these models provide sizing results with lower LLP through Monte Carlo experiments that consider average and minimum performance cases. Furthermore, another novel cost optimization strategy is adopted to show that solar tracking PV panels provide lower costs by enabling reduced number of installed batteries. Results are verified over real recorded data.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

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

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.

2016-05-23

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase andmore » liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.« less

Physicochemical modeling of reactive violet 5 dye adsorption on home-made cocoa shell and commercial activated carbons using the statistical physics theory

NASA Astrophysics Data System (ADS)

Sellaoui, Lotfi; Lima, Éder Cláudio; Dotto, Guilherme Luiz; Dias, Silvio L. P.; Ben Lamine, Abdelmottaleb

Two equilibrium models based on statistical physics, i.e., monolayer model with single energy and multilayer model with saturation, were developed and employed to access the steric and energetic aspects in the adsorption of reactive violet 5 dye (RV-5) on cocoa shell activated carbon (AC) and commercial activated carbon (CAC), at different temperatures (from 298 to 323 K). The results showed that the multilayer model with saturation was able to represent the adsorption system. This model assumes that the adsorption occurs by a formation of certain number of layers. The n values ranged from 1.10 to 2.98, indicating that the adsorbate molecules interacted in an inclined position on the adsorbent surface and aggregate in solution. The study of the total number of the formed layers (1 + L2) showed that the steric hindrance is the dominant factor. The description of the adsorbate-adsorbent interactions by calculation of the adsorption energy indicated that the process occurred by physisorption in nature, since the values were lower than 40 kJ mol-1.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

2016-05-01

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

Glass transition and crystallization kinetics of a barium borosilicate glass by a non-isothermal method

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

Lopes, Andreia A. S.; Soares, Roque S.; Lima, Maria M. A.

2014-01-28

The glass transition and crystallization kinetics of a glass with a molar composition 60BaO-30B{sub 2}O{sub 3}-10SiO{sub 2} were investigated by differential scanning calorimetry (DSC) under non-isothermal conditions. DSC curves exhibited an endothermic peak associated with the glass transition and two partially overlapped exothermic peaks associated with the crystallization of the glass. The dependence of the glass transition temperature (T{sub g}) and of the maximum crystallization temperature (T{sub p}) on the heating rate was used to determine the activation energy associated with the glass transition (E{sub g}), the activation energy for crystallization (E{sub c}), and the Avrami exponent (n). X-ray diffractionmore » (XRD) revealed that barium borate (β-BaB{sub 2}O{sub 4}) was the first crystalline phase to be formed followed by the formation of barium silicate (Ba{sub 5}Si{sub 8}O{sub 21}). The variations of activation energy for crystallization and of Avrami exponent with the fraction of crystallization (χ) were also examined. When the crystallization fraction (χ) increased from 0.1 to 0.9, the value of local activation energy (E{sub c}(χ)) decreased from 554 to 458 kJ/mol for the first exothermic peak and from 1104 to 831 kJ/mol for the second exothermic peak. The value determined for the Avrami exponent was near 2 indicating a similar one-dimensional crystallization mechanism for both crystalline phases. This was confirmed by the morphological studies performed by scanning electron microscopy (SEM) on glass samples heat-treated at the first and at the second crystallization temperatures.« less

Electron absorbed fractions of energy and S-values in an adult human skeleton based on µCT images of trabecular bone

NASA Astrophysics Data System (ADS)

Kramer, R.; Richardson, R. B.; Cassola, V. F.; Vieira, J. W.; Khoury, H. J.; Lira, C. A. B. de O.; Robson Brown, K.

2011-03-01

When the human body is exposed to ionizing radiation, among the soft tissues at risk are the active marrow (AM) and the bone endosteum (BE) located in tiny, irregular cavities of trabecular bone. Determination of absorbed fractions (AFs) of energy or absorbed dose in the AM and the BE represent one of the major challenges of dosimetry. Recently, at the Department of Nuclear Energy at the Federal University of Pernambuco, a skeletal dosimetry method based on µCT images of trabecular bone introduced into the spongiosa voxels of human phantoms has been developed and applied mainly to external exposure to photons. This study uses the same method to calculate AFs of energy and S-values (absorbed dose per unit activity) for electron-emitting radionuclides known to concentrate in skeletal tissues. The modelling of the skeletal tissue regions follows ICRP110, which defines the BE as a 50 µm thick sub-region of marrow next to the bone surfaces. The paper presents mono-energetic AFs for the AM and the BE for eight different skeletal regions for electron source energies between 1 keV and 10 MeV. The S-values are given for the beta emitters 14C, 59Fe, 131I, 89Sr, 32P and 90Y. Comparisons with results from other investigations showed good agreement provided that differences between methodologies and trabecular bone volume fractions were properly taken into account. Additionally, a comparison was made between specific AFs of energy in the BE calculated for the actual 50 µm endosteum and the previously recommended 10 µm endosteum. The increase in endosteum thickness leads to a decrease of the endosteum absorbed dose by up to 3.7 fold when bone is the source region, while absorbed dose increases by ~20% when the beta emitters are in marrow.

Factors affecting the translocation of oxaloacetate and l-malate into rat liver mitochondria

PubMed Central

Haslam, J. M.; Griffiths, D. E.

1968-01-01

1. The rates of translocation of oxaloacetate and l-malate into rat liver mitochondria were measured by a direct spectrophotometric assay. 2. Penetration obeyed Michaelis–Menten kinetics, and apparent Km values were 40μm for oxaloacetate and 0·13mm for l-malate. 3. Arrhenius plots of the temperature-dependence of rates of penetration gave activation energies of +10kcal./mole for oxaloacetate and +8kcal./mole for l-malate. 4. The translocation of both oxaloacetate and l-malate was competitively inhibited by d-malate, succinate, malonate, meso-tartrate, maleate and citraconate. The Ki values of these inhibitors were similar for the penetration of both oxaloacetate and l-malate. 5. Rates of penetration were stimulated by NNN′N′-tetramethyl-p-phenylenediamine dihydrochloride plus ascorbate under aerobic conditions or by ATP under anaerobic conditions. 6. The energy-dependent stimulation of translocation was abolished by uncouplers of oxidative phosphorylation. Oligomycin A, aurovertin, octyl-guanidine and atractyloside prevented the stimulation by ATP, but did not inhibit the stimulation by NNN′N′-tetramethyl-p-phenylenediamine dihydrochloride plus ascorbate. 7. Mitochondria prepared in the presence of ethylene-dioxybis(ethyleneamino)tetra-acetic acid did not exhibit the energy-dependent translocation, but this could be restored by the addition of 50μm-calcium chloride. 8. Valinomycin or gramicidin plus potassium chloride enhanced the energy-dependent translocation of oxaloacetate and l-malate. 9. Addition of oxaloacetate stimulated the adenosine triphosphatase activity of the mitochondria, and the ratio of `extra' oxaloacetate translocation to `extra' adenosine triphosphatase activity was 1·6:1. 10. Possible mechanisms for the energy-dependent entry of oxaloacetate and l-malate into mitochondria are discussed in relation to the above results. PMID:4235143

Effect of annealing temperatures on the electrical conductivity and dielectric properties of Ni1.5Fe1.5O4 spinel ferrite prepared by chemical reaction at different pH values

NASA Astrophysics Data System (ADS)

Aneesh Kumar, K. S.; Bhowmik, R. N.

2017-12-01

The electrical conductivity and dielectric properties of Ni1.5Fe1.5O4 ferrite has been controlled by varying the annealing temperature of the chemical routed samples. The frequency activated conductivity obeyed Jonscher’s power law and universal scaling suggested semiconductor nature. An unusual metal like state has been revealed in the measurement temperature scale in between two semiconductor states with different activation energy. The metal like state has been affected by thermal annealing of the material. The analysis of electrical impedance and modulus spectra has confirmed non-Debye dielectric relaxation with contributions from grains and grain boundaries. The dielectric relaxation process is thermally activated in terms of measurement temperature and annealing temperature of the samples. The hole hopping process, due to presence of Ni3+ ions in the present Ni rich ferrite, played a significant role in determining the thermal activated conduction mechanism. This work has successfully applied the technique of a combined variation of annealing temperature and pH value during chemical reaction for tuning electrical parameters in a wide range; for example dc limit of conductivity ~10-4-10-12 S cm-1, and unusually high activation energy ~0.17-1.36 eV.

Imaging contrast and tip-sample interaction of non-contact amplitude modulation atomic force microscopy with Q-control

NASA Astrophysics Data System (ADS)

Shi, Shuai; Guo, Dan; Luo, Jianbin

2017-10-01

Active quality factor (Q) exhibits many promising properties in dynamic atomic force microscopy. Energy dissipation and image contrasts are investigated in the non-contact amplitude modulation atomic force microscopy (AM-AFM) with an active Q-control circuit in the ambient air environment. Dissipated power and virial were calculated to compare the highly nonlinear interaction of tip-sample and image contrasts with different Q gain values. Greater free amplitudes and lower effective Q values show better contrasts for the same setpoint ratio. Active quality factor also can be employed to change tip-sample interaction force in non-contact regime. It is meaningful that non-destructive and better contrast images can be realized in non-contact AM-AFM by applying an active Q-control to the dynamic system.

Validation of the Sensewear Armband during recreational in-line skating.

PubMed

Soric, Maroje; Mikulic, Pavle; Misigoj-Durakovic, Marjeta; Ruzic, Lana; Markovic, Goran

2012-03-01

Multi-sensor body monitors that combine accelerometry with other physiological data are designed to overcome drawbacks of accelerometers in assessing activities with little or no vertical movement. One of such devices is the Sensewear Armband (SWA) which has been extensively validated during various activities. However, very few of the validation studies included activities other than walking and running. The aim of this investigation was to assess the validity of the SWA during recreational in-line skating. Nineteen participants (11 females and 8 males), 28 (±6) years of age, performed in-line skating exercise on a circular track at a self-selected pace. Energy expenditure was measured with the SWA and the Cosmed K4b(2) breath-by-breath portable metabolic unit. The mean (SD) energy expenditure during in-line skating estimated by the SWA [25.5 (5.8) kJ/min] was significantly lower compared with indirect calorimetry [44.2 (9.7) kJ/min, P < 0.001]. Similarly, the mean (SD) MET values recorded by the SWA were also lower compared with IC [5.3 (1.0) METs vs. 9.1 (1.6) METs, P < 0.001]. The ratio limits of agreement suggest that in 95% of cases the SWA will underestimate the energy expenditure and MET values during in-line skating by as much as 24-56% compared with indirect calorimetry. In conclusion, the results of the present study indicate that the SWA is not able to overcome the drawbacks of accelerometry in assessing activities with limited vertical movement.

Effect of recycling activities on the heating value of solid waste: case study of the Greater Vancouver Regional District (Metro Vancouver).

PubMed

Abedini, Ali R; Atwater, James W; Fu, George Yuzhu

2012-08-01

Two main goals of the integrated solid waste management system (ISWMS) of Metro Vancouver (MV) include further recycling of waste and energy recovery via incineration of waste. These two very common goals, however, are not always compatible enough to fit in an ISWMS depending on waste characteristics and details of recycling programs. This study showed that recent recycling activities in MV have negatively affected the net heating value (NHV) of municipal solid waste (MSW) in this regional district. Results show that meeting MV's goal for additional recycling of MSW by 2015 will further reduce the NHV of waste, if additional recycling activities are solely focused on more extensive recycling of packaging materials (e.g. paper and plastic). It is concluded that 50% additional recycling of paper and plastic in MV will increase the overall recycling rate to 70% (as targeted by the MV for 2015) and result in more than 8% reduction in NHV of MSW. This reduction translates to up to 2.3 million Canadian dollar (CAD$) less revenue at a potential waste-to-energy (WTE) plant with 500 000 tonnes year(-1) capacity. Properly designed recycling programmes, however, can make this functional element of ISWMS compatible with green goals of energy recovery from waste. Herein an explanation of how communities can increase their recycling activities without affecting the feasibility of potential WTE projects is presented.

The energy costs of sexual dimorphism in mole-rats are morphological not behavioural

PubMed Central

Scantlebury, M; Speakman, J.R; Bennett, N.C

2005-01-01

Different reproductive strategies of males and females may lead to the evolution of differences in their energetic costs of reproduction, overall energetic requirements and physiological performances. Sexual dimorphism is often associated with costly behaviours (e.g. large males might have a competitive advantage in fighting, which is energetically expensive). However, few studies of mammals have directly compared the energy costs of reproductive activities between sexes. We compared the daily energy expenditure (DEE) and resting metabolic rate (RMR) of males and females of two species of mole-rat, Bathyergus janetta and Georychus capensis (the former is sexually dimorphic in body size and the latter is not) during a period of intense digging when males seek females. We hypothesized that large body size might be indicative of greater digging or fighting capabilities, and hence greater mass-independent DEE values in males of the sexually dimorphic species. In contrast to this prediction, although absolute values of DEE were greater in B. janetta males, mass-independent values were not. No differences were apparent between sexes in G. capensis. By comparison, although RMR values were greater in B. janetta than G. capensis, no differences were apparent between the sexes for either species. The energy cost of dimorphism is most likely to be the cost of maintenance of a large body size, and not the cost of behaviours performed when an individual is large. PMID:16519235

Unraveling the Molecular Mechanism of Benzothiophene and Benzofuran scaffold merged compounds binding to anti-apoptotic Myeloid cell leukemia 1.

PubMed

Marimuthu, Parthiban; Singaravelu, Kalaimathy

2018-05-10

Myeloid cell leukemia 1 (Mcl1), is an anti-apoptotic member of the Bcl-2 family proteins, has gained considerable importance due to its overexpression activity prevents the oncogenic cells to undergo apoptosis. This overexpression activity of Mcl1 eventually develops strong resistance to a wide variety of anticancer agents. Therefore, designing novel inhibitors with potentials to elicit higher binding affinity and specificity to inhibit Mcl1 activity is of greater importance. Thus, Mcl1 acts as an attractive cancer target. Despite recent experimental advancement in the identification and characterization of Benzothiophene and Benzofuran scaffold merged compounds the molecular mechanisms of their binding to Mcl1 are yet to be explored. The current study demonstrates an integrated approach -pharmacophore-based 3D-QSAR, docking, Molecular Dynamics (MD) simulation and free-energy estimation- to access the precise and comprehensive effects of current inhibitors targeting Mcl1 together with its known activity values. The pharmacophore -ANRRR.240- based 3D-QSAR model from the current study provided high confidence (R 2 =0.9154, Q 2 =0.8736, and RMSE=0.3533) values. Furthermore, the docking correctly predicted the binding mode of highly active compound 42. Additionally, the MD simulation for docked complex under explicit-solvent conditions together with free-energy estimation exhibited stable interaction and binding strength over the time period. Also, the decomposition analysis revealed potential energy contributing residues -M231, M250, V253, R265, L267, and F270- to the complex stability. Overall, the current investigation might serve as a valuable insight, either to (i) improve the binding affinity of the current compounds or (ii) discover new generation anti-cancer agents that can effectively downregulate Mcl1 activity.

Nutritional assessment and antioxidant analysis of 22 date palm (Phoenix dactylifera) varieties growing in Sultanate of Oman.

PubMed

Al-Harrasi, Ahmad; Rehman, Najeeb Ur; Hussain, Javid; Khan, Abdul Latif; Al-Rawahi, Ahmed; Gilani, Syed Abdullah; Al-Broumi, Mohammed; Ali, Liaqat

2014-09-01

To assess the nutritional values and antioxidant analysis of 22 varieties of date palm (Phoenix dactylifera) fruit collected from various regions of the Sultanate of Oman. Nutritional parameters including moisture, fats, fiber, proteins, carbohydrates, and energy value were determined using standard methods of Association of Official Analytical Chemists. The antioxidant activity was screened for their free radical scavenging properties using ascorbic acid as a standard antioxidant. Free radical scavenging activity was evaluated using 1,1-diphenyl-2-picrylhydrazyl free radical. The results of the date fruits (dried/tamar stage) revealed significantly higher moisture (15%-21%), dry matter (78%-86%), ash content (1.0%-2.0%), fiber (1.0%-2.5%), fat (0.1%-0.7%), protein (1.8%-3.8%), nitrogen (0.25%-0.55%), carbohydrates (74.5%-82.4%), and energy values (307-345.5 kcal/100 g). The antioxidant activity ranged between 40% and 86% depending upon the type of date and location. Overall, Khalas, Fardh and Khasab have significantly higher nutritional attributes; however, other varieties such as Barshi, Qush LuLu, Handal, and Khunaizi also have comparable nutritional values. The cluster analysis further evidenced the correlation of proximate parameters in different locations. Moreover, the nutritional and antioxidant attributes of similar date varieties collected from different locations were slightly varied. The present finding helps in understanding the nutritional significance of different date varieties in Oman while the lesser known varieties can be improved through sustainable horticultural practices as a valuable product. The study further reveals that the consumption of these dates' fruits would exert several beneficial effects by virtue of their antioxidant activity. Copyright © 2014 Hainan Medical College. Published by Elsevier B.V. All rights reserved.

A kinetic energy study of the meso beta-scale storm environment during AVE-SESAME 5 (20-21 May 1979)

NASA Technical Reports Server (NTRS)

Printy, M. F.; Fuelberg, H. E.

1984-01-01

Kinetic energy of the near storm environment was analyzed by meso beta scale data. It was found that horizontal winds in the 400 to 150 mb layer strengthen rapidly north of the developing convection. Peak values then decrease such that the maximum disappears 6 h later. Southeast of the storms, wind speeds above 300 mb decrease nearly 50% during the 3 h period of most intense thunderstorm activity. When the convection dissipates, wind patterns return to prestorm conditions. The mesoscale storm environment of AVE-SESAME 5 is characterized by large values of cross contour generation of kinetic energy, transfers of energy to nonresolvable scales of motion, and horizontal flux divergence. These processes are maximized within the upper troposphere and are greatest during times of strongest convection. It is shown that patterns agree with observed weather features. The southeast area of the network is examined to determine causes for vertical wind variations.

Assessment of physical activity, energy expenditure and energy intakes of young men practicing aerobic sports.

PubMed

Wierniuk, Alicja; Włodarek, Dariusz

2014-01-01

Adequate nutrition and energy intake play key rule during the training period and recovery time. The assessment of athlete's energetic needs should be calculated individually, based on personal energy expenditure and Sense Wear PRO3 Armband (SWA) mobile monitor is a useful tool to achieve this goal. However, there is still few studies conducted with use of this monitor. To assess individual energy needs of athletes by use of SWA and to determine whether their energy intake fulfils the body's energy expenditure. Subjects were 15 male students attending Military University of Technology in Warsaw, aged 19-24 years, practicing aerobic. The average body mass was 80.7 ± 7.7 kg and average height was 186.9 ± 5.2 cm, (BMI 23.09 ± 1.85 kg/m2). Assessment of physical activity and energy expenditure (TEE) was established using SWA, which was placed on the back side of dominant hand and worn continuously for 48 hours (during the training and non-training day). The presented results are the average values of these 2 days. Assessment of athletes' physical activity level was established by use of metabolic equivalent of task (MET) and number of steps (NS). Estimation of energy intake was based on three-day dietary recalls (two weekdays and one day of the weekend), evaluated using the Polish Software 'Energia' package. The average TEE of examined athletes was 3877 ± 508 kcal/day and almost half of this energy was spend on physical activity (1898 ± 634 kcal/day). The number of steps was on average 19498 ± 5407 and average MET was 2.05 ± 2.09. The average daily energy intake was 2727 ± 576 kcal. Athletes consumed inadequate amount of energy in comparison to their energy expenditure. Examined group did not have an adequate knowledge about their energy requirement, which shows the need of nutritional consulting and education among these athletes. athletes, aerobic sports, energy expenditure, energy intake.

Activation Energy of the Low-pH-Induced Lamellar to Bicontinuous Cubic Phase Transition in Dioleoylphosphatidylserine/Monoolein.

PubMed

Oka, Toshihiko; Saiki, Takahiro; Alam, Jahangir Md; Yamazaki, Masahito

2016-02-09

Electrostatic interaction is an important factor for phase transitions between lamellar liquid-crystalline (Lα) and inverse bicontinuous cubic (QII) phases. We investigated the effect of temperature on the low-pH-induced Lα to double-diamond cubic (QII(D)) phase transition in dioleoylphosphatidylserine (DOPS)/monoolein (MO) using time-resolved small-angle X-ray scattering with a stopped-flow apparatus. Under all conditions of temperature and pH, the Lα phase was directly transformed into an intermediate inverse hexagonal (HII) phase, and subsequently the HII phase slowly converted to the QII(D) phase. We obtained the rate constants of the initial step (i.e., the Lα to HII phase transition) and of the second step (i.e., the HII to QII(D) phase transition) using the non-negative matrix factorization method. The rate constant of the initial step increased with temperature. By analyzing this result, we obtained the values of its apparent activation energy, Ea (Lα → HII), which did not change with temperature but increased with an increase in pH. In contrast, the rate constant of the second step decreased with temperature at pH 2.6, although it increased with temperature at pH 2.7 and 2.8. These results indicate that the value of Ea (HII → QII(D)) at pH 2.6 increased with temperature, but the values of Ea (HII → QII(D)) at pH 2.7 and 2.8 were constant with temperature. The values of Ea (HII → QII(D)) were smaller than those of Ea (Lα → HII) at the same pH. We analyzed these results using a modified quantitative theory on the activation energy of phase transitions of lipid membranes proposed initially by Squires et al. (Squires, A. M.; Conn, C. E.; Seddon, J. M.; Templer, R. H. Soft Matter 2009, 5, 4773). On the basis of these results, we discuss the mechanism of this phase transition.

Comments on 'Kinetic Study on the Hexacelsian-Celsian Phase Transformation'

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Drummond, Charles H., III

1992-01-01

A value of 20.1 +/- 4 kcal/mole for the activation energy (E) for the hexacelsian to celsian phase transformation in BaAl2Si2O8 was reported in an earlier work. In the present work, the earlier experimental data were reanalyzed and a much higher value of E was obtained. This revised E value is consistent with the transformation mechanism of a layered hexacelsian structure into a three-dimensional feldspar structure of celsian which would necessitate the breaking of the Si-O and/or the Al-O bonds.

Improved predictive ability of climate-human-behaviour interactions with modifications to the COMFA outdoor energy budget model.

PubMed

Vanos, J K; Warland, J S; Gillespie, T J; Kenny, N A

2012-11-01

The purpose of this paper is to implement current and novel research techniques in human energy budget estimations to give more accurate and efficient application of models by a variety of users. Using the COMFA model, the conditioning level of an individual is incorporated into overall energy budget predictions, giving more realistic estimations of the metabolism experienced at various fitness levels. Through the use of VO(2) reserve estimates, errors are found when an elite athlete is modelled as an unconditioned or a conditioned individual, giving budgets underpredicted significantly by -173 and -123 W m(-2), respectively. Such underprediction can result in critical errors regarding heat stress, particularly in highly motivated individuals; thus this revision is critical for athletic individuals. A further improvement in the COMFA model involves improved adaptation of clothing insulation (I (cl)), as well clothing non-uniformity, with changing air temperature (T (a)) and metabolic activity (M (act)). Equivalent T (a) values (for I (cl) estimation) are calculated in order to lower the I (cl) value with increasing M (act) at equal T (a). Furthermore, threshold T (a) values are calculated to predict the point at which an individual will change from a uniform I (cl) to a segmented I (cl) (full ensemble to shorts and a T-shirt). Lastly, improved relative velocity (v (r)) estimates were found with a refined equation accounting for the degree angle of wind to body movement. Differences between the original and improved v (r) equations increased with higher wind and activity speeds, and as the wind to body angle moved away from 90°. Under moderate microclimate conditions, and wind from behind a person, the convective heat loss and skin temperature estimates were 47 W m(-2) and 1.7°C higher when using the improved v (r) equation. These model revisions improve the applicability and usability of the COMFA energy budget model for subjects performing physical activity in outdoor environments. Application is possible for other similar energy budget models, and within various urban and rural environments.

Improved predictive ability of climate-human-behaviour interactions with modifications to the COMFA outdoor energy budget model

NASA Astrophysics Data System (ADS)

Vanos, J. K.; Warland, J. S.; Gillespie, T. J.; Kenny, N. A.

2012-11-01

The purpose of this paper is to implement current and novel research techniques in human energy budget estimations to give more accurate and efficient application of models by a variety of users. Using the COMFA model, the conditioning level of an individual is incorporated into overall energy budget predictions, giving more realistic estimations of the metabolism experienced at various fitness levels. Through the use of VO2 reserve estimates, errors are found when an elite athlete is modelled as an unconditioned or a conditioned individual, giving budgets underpredicted significantly by -173 and -123 W m-2, respectively. Such underprediction can result in critical errors regarding heat stress, particularly in highly motivated individuals; thus this revision is critical for athletic individuals. A further improvement in the COMFA model involves improved adaptation of clothing insulation ( I cl), as well clothing non-uniformity, with changing air temperature ( T a) and metabolic activity ( M act). Equivalent T a values (for I cl estimation) are calculated in order to lower the I cl value with increasing M act at equal T a. Furthermore, threshold T a values are calculated to predict the point at which an individual will change from a uniform I cl to a segmented I cl (full ensemble to shorts and a T-shirt). Lastly, improved relative velocity ( v r) estimates were found with a refined equation accounting for the degree angle of wind to body movement. Differences between the original and improved v r equations increased with higher wind and activity speeds, and as the wind to body angle moved away from 90°. Under moderate microclimate conditions, and wind from behind a person, the convective heat loss and skin temperature estimates were 47 W m-2 and 1.7°C higher when using the improved v r equation. These model revisions improve the applicability and usability of the COMFA energy budget model for subjects performing physical activity in outdoor environments. Application is possible for other similar energy budget models, and within various urban and rural environments.

A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

NASA Technical Reports Server (NTRS)

Jarrold, M. F.; Bowers, M. T.; Defrees, D. J.; Mclean, A. D.; Herbst, E.

1986-01-01

New theoretical and experimental results have prompted a reinvestigation of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds. These results pertain principally but not exclusively to the reaction between HOC(+) and H2, which was previously calculated by DeFrees et al. (1984) to possess a large activation energy barrier. New calculations, reported here, indicate that this activation energy barrier is quite small and may well be zero. In addition, experimental results at higher energy and temperature indicate strongly that the reaction proceeds efficiently at interstellar temperatures. If HOC(+) does indeed react efficiently with H2 in interstellar clouds, the calculated HCO(+)/HOC(+) abundance ratio rises to a substantially greater value under standard dense cloud conditions than is deduced via the tentative observation of HOC(+) in Sgr B2.

Potential benefits from a successful solar thermal program

NASA Technical Reports Server (NTRS)

Terasawa, K. L.; Gates, W. R.

1982-01-01

Solar energy systems were investigated which complement nuclear and coal technologies as a means of reducing the U.S. dependence on imported petroleum. Solar Thermal Energy Systems (STES) represents an important category of solar energy technologies. STES can be utilized in a broad range of applications servicing a variety of economic sectors, and they can be deployed in both near-term and long-term markets. The net present value of the energy cost savings attributable to electric utility and IPH applications of STES were estimated for a variety of future energy cost scenarios and levels of R&D success. This analysis indicated that the expected net benefits of developing an STES option are significantly greater than the expected costs of completing the required R&D. In addition, transportable fuels and chemical feedstocks represent a substantial future potential market for STES. Due to the basic nature of this R&D activity, however, it is currently impossible to estimate the value of STES in these markets. Despite this fact, private investment in STES R&D is not anticipated due to the high level of uncertainty characterizing the expected payoffs.

GEM-CEDAR Study of Ionospheric Energy Input and Joule Dissipation

NASA Technical Reports Server (NTRS)

Rastaetter, Lutz; Kuznetsova, Maria M.; Shim, Jasoon

2012-01-01

We are studying ionospheric model performance for six events selected for the GEM-CEDAR modeling challenge. DMSP measurements of electric and magnetic fields are converted into Poynting Flux values that estimate the energy input into the ionosphere. Models generate rates of ionospheric Joule dissipation that are compared to the energy influx. Models include the ionosphere models CTIPe and Weimer and the ionospheric electrodynamic outputs of global magnetosphere models SWMF, LFM, and OpenGGCM. This study evaluates the model performance in terms of overall balance between energy influx and dissipation and tests the assumption that Joule dissipation occurs locally where electromagnetic energy flux enters the ionosphere. We present results in terms of skill scores now commonly used in metrics and validation studies and we can measure the agreement in terms of temporal and spatial distribution of dissipation (i.e, location of auroral activity) along passes of the DMSP satellite with the passes' proximity to the magnetic pole and solar wind activity level.

Estimation of excess energies and activity coefficients for the penternary Ni-Cr-Co-Al-Mo system and its subsystems

NASA Astrophysics Data System (ADS)

Dogan, A.; Arslan, H.; Dogan, T.

2015-06-01

Using different prediction methods, such as the General Solution Model of Kohler and Muggianu, the excess energy and activities of molybdenum for the sections of the phase diagram for the penternary Ni-Cr-Co-Al-Mo system with mole ratios xNi/ xMo = 1, xCr/ xMo = 1, xCo/ xMo = 1, and xAl/ xMo = r = 0.5 and 1, were thermodynamically investigated at a temperature of 2000 K, whereas the excess energy and activities of Bi for the section corresponding to the ternary Bi-Ga-Sb system with mole ratio xGa/ xSb = 1/9 were thermodynamically investigated at a temperature of 1073 K. In the case of r = 0.5 and 1 in the alloys Ni-Cr-Co-Al-Mo, a positive deviation in the activity coefficient was revealed, as molybdenum content increased. Moreover, in the calculations performed in Chou's GSM model, the obtained values for excess Gibbs energies are negative in the whole concentration range of bismuth at 1073 K and exhibit the minimum of about -2.2 kJ/mol at the mole ratio xGa/ xSb = 1/9 in the alloy Bi-Ga-Sb.

Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

Reactivity of fluoroalkanes in reactions of coordinated molecular decomposition

NASA Astrophysics Data System (ADS)

Pokidova, T. S.; Denisov, E. T.

2017-08-01

Experimental results on the coordinated molecular decomposition of RF fluoroalkanes to olefin and HF are analyzed using the model of intersecting parabolas (IPM). The kinetic parameters are calculated to allow estimates of the activation energy ( E) and rate constant ( k) of these reactions, based on enthalpy and IPM algorithms. Parameters E and k are found for the first time for eight RF decomposition reactions. The factors that affect activation energy E of RF decomposition (the enthalpy of the reaction, the electronegativity of the atoms of reaction centers, and the dipole-dipole interaction of polar groups) are determined. The values of E and k for reverse reactions of addition are estimated.

Exploring the piezoelectric performance of PZT particulate-epoxy composites loaded in shear

NASA Astrophysics Data System (ADS)

Van Loock, F.; Deutz, D. B.; van der Zwaag, S.; Groen, W. A.

2016-08-01

The active and passive piezoelectric response of lead zirconium titanate (PZT)-epoxy particulate composites loaded in shear is studied using analytical models, a finite element model and by experiments. The response is compared to that of the same composites when loaded in simple tension. Analogously to bulk PZT, particulate PZT-polymer composites loaded in shear show higher piezoelectric charge coefficient (d 15) and energy density figure of merit (FOM15) values compared to simple tension (d 33) and (FOM33). This outcome demonstrates the as-yet barely explored potential of piezoelectric particulate composites for optimal strain energy harvesting when activated in shear.

On the origin of power-law X-ray spectra of active galactic nuclei

NASA Technical Reports Server (NTRS)

Schlosman, I.; Shaham, J.; Shaviv, G.

1984-01-01

In the present analytical model for a power law X-ray continuum production in active galactic nuclei, the dissipation of turbulent energy flux above the accretion disk forms an optically thin transition layer with an inverted temperature gradient. The emitted thermal radiation has a power law spectrum in the 0.1-100 keV range, with a photon energy spectral index gamma of about 0.4-1.0. Thermal X-ray contribution from the layer is 5-10 percent of the total disk luminosity. The gamma value of 0.75 is suggested as a 'natural' power law index for Seyfert galaxies and QSOs.

Multi-instrument assessment of physical activity in female office workers.

PubMed

Can, Sema; Gündüz, Nevin; Arslan, Erşan; Biernat, Elżbieta; Ersöz, Gülfem; Kilit, Bülent

2016-11-18

The aim of this study was to examine the multi-instrument assessment of physical activity in female office workers. Fifty healthy women (age (mean ± standard deviation): 34.8±5.9 years, body height: 158±0.4 cm, body weight: 61.8±7.5 kg, body mass index: 24.6±2.7 kg/m²) workers from the same workplace volunteered to participate in the study. Physical activity was measured with the 7-day Physical Activity Assessment Questionnaire (7-d PAAQ), an objective multi-sensor armband tool, and also a waist-mounted pedometer, which were both worn for 7 days. A significant correlation between step numbers measured by armband and pedometer was observed (r = 0.735), but the step numbers measured by these 2 methods were significantly different (10 941±2236 steps/ day and 9170±2377 steps/day, respectively; p < 0.001). There was a weak correlation between the value of 7-d PAAQ total energy expenditure and the value of armband total energy expenditure (r = 0.394, p = 0.005). However, total energy expenditure values measured by armband and 7-d PAAQ were not significantly different (2081±370 kcal/ day and 2084±197 kcal/day, respectively; p = 0.96). In addition, physical activity levels (average daily metabolic equivalents (MET)) measured by armband and 7-d PAAQ were not significantly different (1.45±0.12 MET/day and 1.47±0.24 MET/day, respectively; p = 0.44). The results of this study showed that the correlation between pedometer and armband measurements was higher than that between armband measurements and 7-d PAAQ selfreports. Our results suggest that none of the assessment methods examined here, 7-d PAAQ, pedometer, or armband, is sufficient when used as a single tool for physical activity level determination. Therefore, multi-instrument assessment methods are preferable. Int J Occup Med Environ Health 2016;29(6):937-945. This work is available in Open Access model and licensed under a CC BY-NC 3.0 PL license.

Energy potential of the modified excess sludge

NASA Astrophysics Data System (ADS)

Zawieja, Iwona

2017-11-01

On the basis of the SCOD value of excess sludge it is possible to estimate an amount of energy potentially obtained during the methane fermentation process. Based on a literature review, it has been estimated that from 1 kg of SCOD it is possible to obtain 3.48 kWh of energy. Taking into account the above methane and energy ratio (i.e. 10 kWh/1Nm3 CH4), it is possible to determine the volume of methane obtained from the tested sludge. Determination of potential energy of sludge is necessary for the use of biogas as a source of power generators as cogeneration and ensure the stability of this type of system. Therefore, the aim of the study was to determine the energy potential of excess sludge subjected to the thermal and chemical disintegration. In the case of thermal disintegration, test was conducted in the low temperature 80°C. The reagent used for the chemical modification was a peracetic acid, which in an aqueous medium having strong oxidizing properties. The time of chemical modification was 6 hours. Applied dose of the reagent was 1.0 ml CH3COOOH/L of sludge. By subjecting the sludge disintegration by the test methods achieved an increase in the SCOD value of modified sludge, indicating the improvement of biodegradability along with a concomitant increase in their energy potential. The obtained experimental production of biogas from disintegrated sludge confirmed that it is possible to estimate potential intensity of its production. The SCOD value of 2576 mg O2/L, in the case of chemical disintegration, was obtained for a dose of 1.0 ml CH3COOH/L. For this dose the pH value was equal 6.85. In the case of thermal disintegration maximum SCOD value was 2246 mg O2/L obtained at 80°C and the time of preparation 6 h. It was estimated that in case of thermal disintegration as well as for the chemical disintegration for selected parameters, the potential energy for model digester of active volume of 5L was, respectively, 0.193 and 0,118 kWh.

Assessment of reduction behavior of hematite iron ore pellets in coal fines for application in sponge ironmaking

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

Kumar, M.; Patel, S.K.

2009-07-01

Studies on isothermal reduction kinetics (with F grade coal) in fired pellets of hematite iron ores, procured from four different mines of Orissa, were carried out in the temperature range of 850-1000C to provide information for the Indian sponge iron plants. The rate of reduction in all the fired iron ore pellets increased markedly with a rise of temperature up to 950C, and thereafter it decreased at 1000C. The rate was more intense in the first 30 minutes. All iron ores exhibited almost complete reduction in their pellets at temperatures of 900 and 950C in 2 hours' heating time duration,more » and the final product morphologies consisted of prominent cracks. The kinetic model equation 1-(1-a){sup 1/3}=kt was found to fit best to the experimental data, and the values of apparent activation energy were evaluated. Reductions of D. R. Pattnaik and M. G. Mohanty iron ore pellets were characterized by higher activation energies (183 and 150 kJ mol{sup -1}), indicating carbon gasification reaction to be the rate-controlling step. The results established lower values of activation energy (83 and 84 kJ mol{sup -1}) for the reduction of G. M. OMC Ltd. and Sakaruddin iron ore pellets, proposing their overall rates to be controlled by indirect reduction reactions.« less

Binding Energies of the Proton-Bound Amino Acid Dimers Gly·Gly, Ala·Ala, Gly·Ala, and Lys·Lys Measured by Blackbody Infrared Radiative Dissociation

PubMed Central

Price, William D.; Schnier, Paul D.

2005-01-01

Arrhenius activation energies in the zero-pressure limit for dissociation of gas-phase proton-bound homodimers of N,N-dimethylacetamide (N,N-DMA), glycine, alanine, and lysine and the heterodimer alanine·glycine were measured using blackbody infrared radiative dissociation (BIRD). In combination with master equation modeling of the kinetic data, binding energies of these dimers were determined. A value of 1.25 ± 0.05 eV is obtained for N,N-DMA and is in excellent agreement with that reported in the literature. The value obtained from the truncated Boltzmann model is significantly higher, indicating that the assumptions of this model do not apply to these ions. This is due to the competitive rates of photon emission and dissociation for these relatively large ions. The binding energies of the amino acid dimers are ~1.15 ± 0.05 eV and are indistinguishable despite the difference in their gas-phase basicity and structure. The threshold dissociation energies can be accurately modeled using a range of dissociation parameters and absorption/emission rates. However, the absolute values of the dissociation rates depend more strongly on the absorption/emission rates. For N,N-DMA and glycine, an accurate fit was obtained using frequencies and transition dipole moments calculated at the ab initio RHF/2-31G* and MP2/2-31G* level, respectively. In order to obtain a similar accuracy using values obtained from AM1 semiempirical calculations, it was necessary to multiply the transition dipole moments by a factor of 3. These results demonstrate that in combination with master equation modeling, BIRD can be used to obtain accurate threshold dissociation energies of relatively small ions of biological interest. PMID:17235378

Catalysis of carbon monoxide methanation by deep sea manganate minerals

NASA Technical Reports Server (NTRS)

Cabrera, A. L.; Maple, M. B.; Arrhenius, G.

1990-01-01

The catalytic activity of deep sea manganese nodule minerals for the methanation of carbon monoxide was measured with a microcatalytic technique between 200 and 460 degrees C. The manganate minerals were activated at 248 degrees C by immersion into a stream of hydrogen in which pulses of carbon monoxide were injected. Activation energies for the methanation reaction and hydrogen desorption from the manganate minerals were obtained and compared with those of pure nickel. Similar energy values indicate that the activity of the nodule materials for the reaction appears to be related to the amount of reducible transition metals present in the samples (ca. 11 wt.-%). Since the activity of the nodule minerals per gram is comparable to that of pure nickel, most of the transition metal ions located between manganese oxide layers appear to be exposed and available to catalyze the reaction.

Increasing ankle push-off work with a powered prosthesis does not necessarily reduce metabolic rate for transtibial amputees.

PubMed

Quesada, Roberto E; Caputo, Joshua M; Collins, Steven H

2016-10-03

Amputees using passive ankle-foot prostheses tend to expend more metabolic energy during walking than non-amputees, and reducing this cost has been a central motivation for the development of active ankle-foot prostheses. Increased push-off work at the end of stance has been proposed as a way to reduce metabolic energy use, but the effects of push-off work have not been tested in isolation. In this experiment, participants with unilateral transtibial amputation (N=6) walked on a treadmill at a constant speed while wearing a powered prosthesis emulator. The prosthesis delivered different levels of ankle push-off work across conditions, ranging from the value for passive prostheses to double the value for non-amputee walking, while all other prosthesis mechanics were held constant. Participants completed six acclimation sessions prior to a data collection in which metabolic rate, kinematics, kinetics, muscle activity and user satisfaction were recorded. Metabolic rate was not affected by net prosthesis work rate (p=0.5; R 2 =0.007). Metabolic rate, gait mechanics and muscle activity varied widely across participants, but no participant had lower metabolic rate with higher levels of push-off work. User satisfaction was affected by push-off work (p=0.002), with participants preferring values of ankle push-off slightly higher than in non-amputee walking, possibly indicating other benefits. Restoring or augmenting ankle push-off work is not sufficient to improve energy economy for lower-limb amputees. Additional necessary conditions might include alternate timing or control, individualized tuning, or particular subject characteristics. Copyright © 2016 Elsevier Ltd. All rights reserved.

Bioelectricity Generation and Bioremediation of an Azo-Dye in a Microbial Fuel Cell Coupled Activated Sludge Process

PubMed Central

Khan, Mohammad Danish; Abdulateif, Huda; Ismail, Iqbal M.; Sabir, Suhail; Khan, Mohammad Zain

2015-01-01

Simultaneous bioelectricity generation and dye degradation was achieved in the present study by using a combined anaerobic-aerobic process. The anaerobic system was a typical single chambered microbial fuel cell (SMFC) which utilizes acid navy blue r (ANB) dye along with glucose as growth substrate to generate electricity. Four different concentrations of ANB (50, 100, 200 and 400 ppm) were tested in the SMFC and the degradation products were further treated in an activated sludge post treatment process. The dye decolorization followed pseudo first order kinetics while the negative values of the thermodynamic parameter ∆G (change in Gibbs free energy) shows that the reaction proceeds with a net decrease in the free energy of the system. The coulombic efficiency (CE) and power density (PD) attained peak values at 10.36% and 2,236 mW/m2 respectively for 200 ppm of ANB. A further increase in ANB concentrations results in lowering of cell potential (and PD) values owing to microbial inhibition at higher concentrations of toxic substrates. Cyclic voltammetry studies revealed a perfect redox reaction was taking place in the SMFC. The pH, temperature and conductivity remain 7.5–8.0, 27(±2°C and 10.6–18.2 mS/cm throughout the operation. The biodegradation pathway was studied by the gas chromatography coupled with mass spectroscopy technique, suggested the preferential cleavage of the azo bond as the initial step resulting in to aromatic amines. Thus, a combined anaerobic-aerobic process using SMFC coupled with activated sludge process can be a viable option for effective degradation of complex dye substrates along with energy (bioelectricity) recovery. PMID:26496083

Bioelectricity Generation and Bioremediation of an Azo-Dye in a Microbial Fuel Cell Coupled Activated Sludge Process.

PubMed

Khan, Mohammad Danish; Abdulateif, Huda; Ismail, Iqbal M; Sabir, Suhail; Khan, Mohammad Zain

2015-01-01

Simultaneous bioelectricity generation and dye degradation was achieved in the present study by using a combined anaerobic-aerobic process. The anaerobic system was a typical single chambered microbial fuel cell (SMFC) which utilizes acid navy blue r (ANB) dye along with glucose as growth substrate to generate electricity. Four different concentrations of ANB (50, 100, 200 and 400 ppm) were tested in the SMFC and the degradation products were further treated in an activated sludge post treatment process. The dye decolorization followed pseudo first order kinetics while the negative values of the thermodynamic parameter ∆G (change in Gibbs free energy) shows that the reaction proceeds with a net decrease in the free energy of the system. The coulombic efficiency (CE) and power density (PD) attained peak values at 10.36% and 2,236 mW/m2 respectively for 200 ppm of ANB. A further increase in ANB concentrations results in lowering of cell potential (and PD) values owing to microbial inhibition at higher concentrations of toxic substrates. Cyclic voltammetry studies revealed a perfect redox reaction was taking place in the SMFC. The pH, temperature and conductivity remain 7.5-8.0, 27(±2°C and 10.6-18.2 mS/cm throughout the operation. The biodegradation pathway was studied by the gas chromatography coupled with mass spectroscopy technique, suggested the preferential cleavage of the azo bond as the initial step resulting in to aromatic amines. Thus, a combined anaerobic-aerobic process using SMFC coupled with activated sludge process can be a viable option for effective degradation of complex dye substrates along with energy (bioelectricity) recovery.

Dissociation energetics and mechanisms of leucine enkephalin (M + H)+ and (2M + X)+ ions (X = H, Li, Na, K, and Rb) measured by blackbody infrared radiative dissociation.

PubMed

Schnier, P D; Price, W D; Strittmatter, E F; Williams, E R

1997-08-01

The dissociation kinetics of protonated leucine enkephalin and its proton and alkali metal bound dimers were investigated by blackbody infrared radiative dissociation in a Fourier-transform mass spectrometer. From the temperature dependence of the unimolecular dissociation rate constants, Arrhenius activation parameters in the zero-pressure limit are obtained. Protonated leucine enkephalin dissociates to form b(4) and (M-H(2)O)(+) ions with an average activation energy (E(a)) of 1.1 eV and an A factor of 10(10.5) s(-1). The value of the A factor indicates that these dissociation processes are rearrangements. The b(4) ions subsequently dissociate to form a(4) ions via a process with a relatively high activation energy (1.3 eV), but one that is entropically favored. For the cationized dimers, the thermal stability decreases with increasing cation size, consistent with a simple electrostatic interaction in these noncovalent ion-molecule complexes. The E(a) and A factors are indistinguishable within experimental error with values of approximately 1.5 eV and 10(17) s(-1), respectively. Although not conclusive, results from master equation modeling indicate that all these BIRD processes, except for b(4) --> a(4), are in the rapid energy exchange limit. In this limit, the internal energy of the precursor ion population is given by a Boltzmann distribution and information about the energetics and dynamics of the reaction are obtained directly from the measured Arrhenius parameters.

Creep and stress rupture of oxide dispersion strengthened mechanically alloyed Inconel alloy MA 754

NASA Technical Reports Server (NTRS)

Howson, T. E.; Tien, J. K.; Stulga, J. E.

1980-01-01

The creep and stress rupture behavior of the mechanically alloyed oxide dispersion strengthened nickel-base alloy MA 754 was studied at 760, 982 and 1093 C. Tensile specimens with a fine, highly elongated grain structure, oriented parallel and perpendicular to the longitudinal grain direction were tested at various stresses in air under constant load. It was found that the apparent stress dependence was large, with power law exponents ranging from 19 to 33 over the temperature range studied. The creep activation energy, after correction for the temperature dependence of the elastic modulus, was close to but slightly larger than the activation energy for self diffusion. Rupture was intergranular and the rupture ductility as measured by percentage elongation was generally low, with values ranging from 0.5 to 16 pct. The creep properties are rationalized by describing the creep rates in terms of an effective stress which is the applied stress minus a resisting stress consistent with the alloy microstructure. Values of the resisting stress obtained through a curve fitting procedure are found to be close to the values of the particle by-pass stress for this oxide dispersion strengthened alloy, as calculated from the measured oxide particle distribution.

Climate-Specific Passive Building Standards

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

Wright, Graham S.; Klingenberg, Katrin

2015-07-29

In 2012, the U.S. Department of Energy (DOE) recognized the value of performance-based passive building standards when it joined with Passive House Institute US (PHIUS) to promote DOE’s Challenge Home program in tandem with the PHIUS+ Certification program. Since then, the number of passive building projects that have been certified under the partnership has grown exponentially because of some synergy. Passive building represents a well-developed approach to arrive at the envelope basis for zero energy and energy-positive projects by employing performance-based criteria and maximizing cost-effective savings from conservation before implementing renewable energy technologies. The Challenge Home program evolved into themore » Zero Energy Ready Home (ZERH) program in a move toward 1) attaining zero energy and 2) including active renewable energy generation such as photovoltaics (PV)—toward the zero energy goal.« less

Relaxing the cosmological constant: a proof of concept

NASA Astrophysics Data System (ADS)

Alberte, Lasma; Creminelli, Paolo; Khmelnitsky, Andrei; Pirtskhalava, David; Trincherini, Enrico

2016-12-01

We propose a technically natural scenario whereby an initially large cosmological constant (c.c.) is relaxed down to the observed value due to the dynamics of a scalar evolving on a very shallow potential. The model crucially relies on a sector that violates the null energy condition (NEC) and gets activated only when the Hubble rate becomes sufficiently small — of the order of the present one. As a result of NEC violation, this low-energy universe evolves into inflation, followed by reheating and the standard Big Bang cosmology. The symmetries of the theory force the c.c. to be the same before and after the NEC-violating phase, so that a late-time observer sees an effective c.c. of the correct magnitude. Importantly, our model allows neither for eternal inflation nor for a set of possible values of dark energy, the latter fixed by the parameters of the theory.

Bipolarly stacked electrolyser for energy and space efficient fabrication of supercapacitor electrodes

NASA Astrophysics Data System (ADS)

Liu, Xiaojuan; Wu, Tao; Dai, Zengxin; Tao, Keran; Shi, Yong; Peng, Chuang; Zhou, Xiaohang; Chen, George Z.

2016-03-01

Stacked electrolysers with titanium bipolar plates are constructed for electrodeposition of polypyrrole electrodes for supercapacitors. The cathode side of the bipolar Ti plates are pre-coated with activated carbon. In this new design, half electrolysis occurs which significantly lowers the deposition voltage. The deposited electrodes are tested in a symmetrical unit cell supercapacitor and an asymmetrical supercapacitor stack. Both devices show excellent energy storage performances and the capacitance values are very close to the design value, suggesting a very high current efficiency during the electrodeposition. The electrolyser stack offers multi-fold benefits for preparation of conducting polymer electrodes, i.e. low energy consumption, facile control of the electrode capacitance and simultaneous preparation of a number of identical electrodes. Therefore, the stacked bipolar electrolyser is a technology advance that offers an engineering solution for mass production of electrodeposited conducting polymer electrodes for supercapacitors.

Thermokinetic comparison of trypan blue decolorization by free laccase and fungal biomass.

PubMed

Razak, N N A; Annuar, M S M

2014-03-01

Free laccase and fungal biomass from white-rot fungi were compared in the thermokinetics study of the laccase-catalyzed decolorization of an azo dye, i.e., Trypan Blue. The decolorization in both systems followed a first-order kinetics. The apparent first-order rate constant, k1', value increases with temperature. Apparent activation energy of decolorization was similar for both systems at ∼ 22 kJ mol(-1), while energy for laccase inactivation was 18 kJ mol(-1). Although both systems were endothermic, fungal biomass showed higher enthalpy, entropy, and Gibbs free energy changes for the decolorization compared to free laccase. On the other hand, free laccase showed reaction spontaneity over a wider range of temperature (ΔT = 40 K) as opposed to fungal biomass (ΔT = 15 K). Comparison of entropy change (ΔS) values indicated metabolism of the dye by the biomass.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, Eli

1990-01-01

The aerodynamic energy method is used to synthesize control laws for NASA's drone for aerodynamic and structural testing-aerodynamic research wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared with other control laws that relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed. It is based on the aerodynamic energy approach and is shown to yield results that are superior to those results given in the literature and are based on optimal control theory. Nyquist plots are presented, together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness as compared with the more traditional measure involving phase and gain margins.

Design of control laws for flutter suppression based on the aerodynamic energy concept and comparisons with other design methods

NASA Technical Reports Server (NTRS)

Nissim, E.

1989-01-01

The aerodynamic energy method is used in this paper to synthesize control laws for NASA's Drone for Aerodynamic and Structural Testing-Aerodynamic Research Wing 1 (DAST-ARW1) mathematical model. The performance of these control laws in terms of closed-loop flutter dynamic pressure, control surface activity, and robustness is compared against other control laws that appear in the literature and relate to the same model. A control law synthesis technique that makes use of the return difference singular values is developed in this paper. it is based on the aerodynamic energy approach and is shown to yield results superior to those given in the literature and based on optimal control theory. Nyquist plots are presented together with a short discussion regarding the relative merits of the minimum singular value as a measure of robustness, compared with the more traditional measure of robustness involving phase and gain margins.

Binding Energies of Proton-Bound Dimers of Imidazole and n-Acetylalanine Methyl Ester Obtained by Blackbody Infrared Radiative Dissociation

PubMed Central

Jockusch, Rebecca A.; Williams*, Evan R.

2005-01-01

The dissociation kinetics of protonated n-acetyl-L-alanine methyl ester dimer (AcAlaMEd), imidazole dimer, and their cross dimer were measured using blackbody infrared radiative dissociation (BIRD). Master equation modeling of these data was used to extract threshold dissociation energies (Eo) for the dimers. Values of 1.18 ± 0.06, 1.11 ± 0.04, and 1.12 ± 0.08 eV were obtained for AcAlaMEd, imidazole dimer, and the cross dimer, respectively. Assuming that the reverse activation barrier for dissociation of the ion–molecule complex is negligible, the value of Eo can be compared to the dissociation enthalpy (ΔHd°) from HPMS data. The Eo values obtained for the imidazole dimer and the cross dimer are in agreement with HPMS values; the value for AcAlaMEd is somewhat lower. Radiative rate constants used in the master equation modeling were determined using transition dipole moments calculated at the semiempirical (AM1) level for all dimers and compared to ab initio (RHF/3-21G*) calculations where possible. To reproduce the experimentally measured dissociation rates using master equation modeling, it was necessary to multiply semiempirical transition dipole moments by a factor between 2 and 3. Values for transition dipole moments from the ab initio calculations could be used for two of the dimers but appear to be too low for AcAlaMEd. These results demonstrate that BIRD, in combination with master equation modeling, can be used to determine threshold dissociation energies for intermediate size ions that are in neither the truncated Boltzmann nor the rapid energy exchange limit. PMID:16604163

Normal fault earthquakes or graviquakes

PubMed Central

Doglioni, C.; Carminati, E.; Petricca, P.; Riguzzi, F.

2015-01-01

Earthquakes are dissipation of energy throughout elastic waves. Canonically is the elastic energy accumulated during the interseismic period. However, in crustal extensional settings, gravity is the main energy source for hangingwall fault collapsing. Gravitational potential is about 100 times larger than the observed magnitude, far more than enough to explain the earthquake. Therefore, normal faults have a different mechanism of energy accumulation and dissipation (graviquakes) with respect to other tectonic settings (strike-slip and contractional), where elastic energy allows motion even against gravity. The bigger the involved volume, the larger is their magnitude. The steeper the normal fault, the larger is the vertical displacement and the larger is the seismic energy released. Normal faults activate preferentially at about 60° but they can be shallower in low friction rocks. In low static friction rocks, the fault may partly creep dissipating gravitational energy without releasing great amount of seismic energy. The maximum volume involved by graviquakes is smaller than the other tectonic settings, being the activated fault at most about three times the hypocentre depth, explaining their higher b-value and the lower magnitude of the largest recorded events. Having different phenomenology, graviquakes show peculiar precursors. PMID:26169163

Seasonal metabolic acclimatization in the herbivorous desert lizard Uromastyx philbyi (Reptilia: Agamidea) from western Saudi Arabia.

PubMed

Zari, Talal A

2016-08-01

Many ectotherms adjust their metabolic rate seasonally in association with variations in environmental temperatures. The range and direction of these seasonal changes in reptilian metabolic rates are thought to be linked to the seasonality of activity and energy requirements. The present study was conducted to measure the standard metabolic rate (SMR) of seasonally-acclimatized Uromastyx philbyi with different body masses at 20, 25, 30, 35 and 40°C using open-flow respirometry during the four seasons. SMR was mass-dependent. The mean exponent of mass, "b", in the metabolism-body mass relation was 0.76 (variance=0.0007). Likewise, SMR increased as temperature increased with low Q10 values at high temperatures and high Q10 values at low temperatures. The lowest and highest Q10 values were achieved for temperature ranges of 30-35°C for summer-acclimatized dhabbs (Q10=1.6) and 20-25°C for winter-acclimatized dhabbs (Q10=3.9). Seasonal acclimatization effects were obvious at all temperatures (20-40°C). Winter-acclimatized dhabbs had the lowest metabolic rates at all temperatures. The seasonal acclimatization patterns displayed by U. philbyi may represent a valuable adaptation for herbivorous desert lizards that inhabit subtropical deserts to facilitate activity during their active seasons and to conserve energy during inactivity at low temperatures. Copyright © 2016 Elsevier Ltd. All rights reserved.

Assessment of energy balance of Indian farm women in relation to their nutritional profile in lean and peak agricultural seasons.

PubMed

Singh, Suman; Sinwal, Sushma; Rathore, Hemu

2012-01-01

In India, the farm women are not only involved in household activities but also contribute in various farm operations, animal husbandry. The objective was to assess nutritional profile of the farmwomen and their occupational health problems, to compare the physiological workload in lean and peak seasons and to find out relationship between physiological workload and nutritional intake. The study was conducted on a sample of 90 farmwomen. Energy Intake was calculated using physiological fuel values of carbohydrate, fat and protein. Energy Expenditure Rate (EER), Total Energy Expenditure (TEE) and Energy Balance were calculated. The physiological workload was assessed using sub-maximal workload technique. The results revealed that all the respondents of all categories were, more or less, performing all the agriculture, allied and household activities. In all the agriculture activities physiological hazards such as body pain and fatigue were dominant. Dietary, nutritional and energy intake was lower for heavy workers, from all landholding and BMI categories. HR and OCR were in linear relationship in all BMI categories. Physical work capacity increased with good nutritional status and decreased with age. Regression equations were suggested for calculating oxygen consumption (y) at their known heart rate (x) during various agriculture operations.

Extinction cross-section cancellation of a cylindrical radiating active source near a rigid corner and acoustic invisibility

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2017-11-01

Active cloaking in its basic form requires that the extinction cross-section (or energy efficiency) from a radiating body vanishes. In this analysis, this physical effect is demonstrated for an active cylindrically radiating acoustic source in a non-viscous fluid, undergoing periodic axisymmetric harmonic vibrations near a rigid corner (i.e., quarter-space). The rigorous multipole expansion method in cylindrical coordinates, the method of images, and the addition theorem of cylindrical wave functions are used to derive closed-form mathematical expressions for the radiating, amplification, and extinction cross-sections of the active source. Numerical computations are performed assuming monopole and dipole modal oscillations of the circular source. The results reveal some of the situations where the extinction energy efficiency factor of the active source vanishes depending on its size and location with respect to the rigid corner, thus, achieving total invisibility. Moreover, the extinction energy efficiency factor varies between positive or negative values. These effects also occur for higher-order modal oscillations of the active source. The results find potential applications in the development of acoustic cloaking devices and invisibility in underwater acoustics or other areas.

Modelling oxygen transfer using dynamic alpha factors.

PubMed

Jiang, Lu-Man; Garrido-Baserba, Manel; Nolasco, Daniel; Al-Omari, Ahmed; DeClippeleir, Haydee; Murthy, Sudhir; Rosso, Diego

2017-11-01

Due to the importance of wastewater aeration in meeting treatment requirements and due to its elevated energy intensity, it is important to describe the real nature of an aeration system to improve design and specification, performance prediction, energy consumption, and process sustainability. Because organic loadings drive aeration efficiency to its lowest value when the oxygen demand (energy) is the highest, the implications of considering their dynamic nature on energy costs are of utmost importance. A dynamic model aimed at identifying conservation opportunities is presented. The model developed describes the correlation between the COD concentration and the α factor in activated sludge. Using the proposed model, the aeration efficiency is calculated as a function of the organic loading (i.e. COD). This results in predictions of oxygen transfer values that are more realistic than the traditional method of assuming constant α values. The model was applied to two water resource recovery facilities, and was calibrated and validated with time-sensitive databases. Our improved aeration model structure increases the quality of prediction of field data through the recognition of the dynamic nature of the alpha factor (α) as a function of the applied oxygen demand. For the cases presented herein, the model prediction of airflow improved by 20-35% when dynamic α is used. The proposed model offers a quantitative tool for the prediction of energy demand and for minimizing aeration design uncertainty. Copyright © 2017 Elsevier Ltd. All rights reserved.

Accurate coupled cluster reaction enthalpies and activation energies for X+H2 --> XH+H (X=F, OH, NH2, and CH3)

NASA Astrophysics Data System (ADS)

Kraka, Elfi; Gauss, Jürgen; Cremer, Dieter

1993-10-01

Coupled cluster calculations at the CCSD(T)/[5s4p3d/4s3p] and CCSD(T)/[5s4p3d2 f1g/4s3p2d] level of theory are reported for reactions X+H2→XH+H [X=F (1a), OH (1b), NH2 (1c), and CH3 (1d)] utilizing analytical energy gradients for geometry, frequency, charge distribution, and dipole moment calculations of reactants, transition states, and products. A careful analysis of vibrational corrections leads to reaction enthalpies at 300 K, which are within 0.04, 0.15, 0.62, and 0.89 kcal/mol of experimental values. For reaction (1a) a bent transition state and for reactions (1b) and (1c) transition states with a cis arrangement of the reactants are calculated. The cis forms of transition states (1b) and (1c) are energetically favored because of electrostatic interactions, in particular dipole-dipole attraction as is revealed by calculated charge distributions. For reactions (1a)-(1d), the CCSD(T)/[5s4p3d2 f1g/4s3p2d] activation energies at 300 K are 1.1, 5.4, 10.8, and 12.7 kcal/mol which differ by just 0.1, 1.4, 2.3, and 1.8 kcal/mol, respectively, from the corresponding experimental values of 1±0.1, 4±0.5, 8.5±0.5, and 10.9±0.5 kcal/mol. For reactions (1), this is the best agreement between experiment and theory that has been obtained from ab initio calculations not including any empirically based corrections. Agreement is achieved after considering basis set effects, basis set superposition errors, spin contamination, tunneling effect and, in particular, zero-point energies as well as temperature corrections. Net corrections for the four activation energies are -1.05, -0.2, 1.25, and 0.89 kcal/mol, which shows that for high accuracy calculations a direct comparison of classical barriers and activation energies is misleading.

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

Giugliano, Michele; Cernuschi, Stefano; Grosso, Mario, E-mail: mario.grosso@polimi.it

This paper reports the environmental results, integrated with those arising from mass and energy balances, of a research project on the comparative analysis of strategies for material and energy recovery from waste, funded by the Italian Ministry of Education, University and Research. The project, involving the cooperation of five University research groups, was devoted to the optimisation of material and energy recovery activities within integrated municipal solid waste (MSW) management systems. Four scenarios of separate collection (overall value of 35%, 50% without the collection of food waste, 50% including the collection of food waste, 65%) were defined for the implementationmore » of energetic, environmental and economic balances. Two sizes of integrated MSW management system (IWMS) were considered: a metropolitan area, with a gross MSW production of 750,000 t/year and an average province, with a gross MSW production of 150,000 t/year. The environmental analysis was conducted using Life Cycle Assessment methodology (LCA), for both material and energy recovery activities. In order to avoid allocation we have used the technique of the expansion of the system boundaries. This means taking into consideration the impact on the environment related to the waste management activities in comparison with the avoided impacts related to the saving of raw materials and primary energy. Under the hypotheses of the study, both for the large and for the small IWMS, the energetic and environmental benefits are higher than the energetic and environmental impacts for all the scenarios analysed in terms of all the indicators considered: the scenario with 50% separate collection in a drop-off scheme excluding food waste shows the most promising perspectives, mainly arising from the highest collection (and recycling) of all the packaging materials, which is the activity giving the biggest energetic and environmental benefits. Main conclusions of the study in the general field of the assessment of the environmental performance of any integrated waste management scheme address the importance of properly defining, beyond the design value assumed for the separate collection as a whole, also the yields of each material recovered; particular significance is finally related to the amount of residues deriving from material recovery activities, resulting on average in the order of 20% of the collected materials.« less

Structural Relaxation of Vit4Amorphous Alloy by the Enthalpy Relaxation

NASA Astrophysics Data System (ADS)

O'Reilly, James; Hammond, Vincent

2002-03-01

The structural relaxation of an amorphous alloy designated Vit4 has been investigated as a function of thermal history using differential scanning calorimetry. Results indicate that the width of the glass transition region is approximately 30 °C, which is broader than molecular or polymeric glasses but similar to inorganic glasses. The broad transition implies a large distribution of relaxation times, a low activation energy, or a combination of these effects. The Tool-Narayanaswamy model for structural relaxation has been used to analyze the change in fictive temperature that occurs for a series of cooling rates. The activation energy calculated from these data the is 187 kJ/mol, a value that is low compared to other glasses. Using optimization programs, the other relaxation parameters, the characteristic relaxation time, the non-linearity parameter, x, and the fractional exponent of distribution of relaxation times, b, were determined from the experimental specific heat curves. Although the parameters were in good agreement with values typical of other glassy materials, there appears to be less correlation between them than is observed in molecular and polymeric glasses. The results obtained in this study indicate that the structural relaxation of Vit 4 is similar to other glasses except for a low activation energy with high glass transition. This could be due to a low free volume or configurational entropy. The width of the glass transition could result from a large distribution of relaxation times or a low activation energy. The exponent of the distribution of relaxation times, b, is 0.45±0.1 and the non-linearity parameter, x =0.5±0.2. The structural relaxation of Vit 4 is dominated by a low activation energy which is related to the atomic jump motion of hard spheres. The DCp at Tg should be 11.7 J/mol. deg per bead according to Wunderlich’s rule. This means that the change in Cp at Tg in Vit4 can be accounted for by one bead although there are five metal components in the glass. More detailed comparisons with other glass formers will be presented.

Drying kinetics of onion ( Allium cepa L.) slices with convective and microwave drying

NASA Astrophysics Data System (ADS)

Demiray, Engin; Seker, Anıl; Tulek, Yahya

2017-05-01

Onion slices were dried using two different drying techniques, convective and microwave drying. Convective drying treatments were carried out at different temperatures (50, 60 and 70 °C). Three different microwave output powers 328, 447 and 557 W were used in microwave drying. In convective drying, effective moisture diffusivity was estimated to be between 3.49 × 10-8 and 9.44 × 10-8 m2 s-1 within the temperature range studied. The effect of temperature on the diffusivity was described by the Arrhenius equation with an activation energy of 45.60 kJ mol-1. At increasing microwave power values, the effective moisture diffusivity values ranged from 2.59 × 10-7 and 5.08 × 10-8 m2 s-1. The activation energy for microwave drying of samples was calculated using an exponential expression based on Arrhenius equation. Among of the models proposed, Page's model gave a better fit for all drying conditions used.

Nickel-63 microirradiators.

PubMed

Steeb, Jennifer; Josowicz, Mira; Janata, Jiri

2009-03-01

Here we report the fabrication of two types of microirradiators, consisting of a recessed disk and protruding wire with low-beta-energy radionuclide Ni-63 electrodeposited onto a 25 microm diameter Pt wire. Ni-63 is constricted to a small surface area of the microelectrode; hence, this tool provides a means of delivery of localized, large dose density of beta radiation to the object but a minimal dose exposure to the user. The activity levels of Ni-63 emitted from the recessed disk and protruding wire are 0.25 and 1 Bq, respectively. The corresponding beta particles flux levels emitted from the recessed disk and protruding wire are 51 and 11 kBq/cm(2), respectively. These values, measured experimentally using liquid scintillation counting, fit very well the expected values of activity for each microirradiator, calculated considering the self-absorption effect, typical for low-energy beta particles. In order to determine the optimal configuration the dose rates for varying distances from the object were calculated.

Ocean Wave Energy Estimation Using Active Satellite Imagery as a Solution of Energy Scarce in Indonesia Case Study: Poteran Island's Water, Madura

NASA Astrophysics Data System (ADS)

Nadzir, Z. A.; Karondia, L. A.; Jaelani, L. M.; Sulaiman, A.; Pamungkas, A.; Koenhardono, E. S.; Sulisetyono, A.

2015-10-01

Ocean wave energy is one of the ORE (Ocean Renewable Energies) sources, which potential, in which this energy has several advantages over fossil energy and being one of the most researched energy in developed countries nowadays. One of the efforts for mapping ORE potential is by computing energy potential generated from ocean wave, symbolized by Watt per area unit using various methods of observation. SAR (Synthetic Aperture Radar) is one of the hyped and most developed Remote Sensing method used to monitor and map the ocean wave energy potential effectively and fast. SAR imagery processing can be accomplished not only in remote sensing data applications, but using Matrices processing application as well such as MATLAB that utilizing Fast Fourier Transform and Band-Pass Filtering methods undergoing Pre-Processing stage. In this research, the processing and energy estimation from ALOSPALSAR satellite imagery acquired on the 5/12/2009 was accomplished using 2 methods (i.e Magnitude and Wavelength). This resulted in 9 potential locations of ocean wave energy between 0-228 W/m2, and 7 potential locations with ranged value between 182-1317 W/m2. After getting through buffering process with value of 2 km (to facilitate the construction of power plant installation), 9 sites of location were estimated to be the most potential location of ocean wave energy generation in the ocean with average depth of 8.058 m and annual wind speed of 6.553 knot.

Activation energy of extracellular enzymes in soils from different biomes.

PubMed

Steinweg, J Megan; Jagadamma, Sindhu; Frerichs, Joshua; Mayes, Melanie A

2013-01-01

Enzyme dynamics are being incorporated into soil carbon cycling models and accurate representation of enzyme kinetics is an important step in predicting belowground nutrient dynamics. A scarce number of studies have measured activation energy (Ea) in soils and fewer studies have measured Ea in arctic and tropical soils, or in subsurface soils. We determined the Ea for four typical lignocellulose degrading enzymes in the A and B horizons of seven soils covering six different soil orders. We also elucidated which soil properties predicted any measurable differences in Ea. β-glucosidase, cellobiohydrolase, phenol oxidase and peroxidase activities were measured at five temperatures, 4, 21, 30, 40, and 60°C. Ea was calculated using the Arrhenius equation. β-glucosidase and cellobiohydrolase Ea values for both A and B horizons in this study were similar to previously reported values, however we could not make a direct comparison for B horizon soils because of the lack of data. There was no consistent relationship between hydrolase enzyme Ea and the environmental variables we measured. Phenol oxidase was the only enzyme that had a consistent positive relationship between Ea and pH in both horizons. The Ea in the arctic and subarctic zones for peroxidase was lower than the hydrolases and phenol oxidase values, indicating peroxidase may be a rate limited enzyme in environments under warming conditions. By including these six soil types we have increased the number of soil oxidative enzyme Ea values reported in the literature by 50%. This study is a step towards better quantifying enzyme kinetics in different climate zones.

Synthesis and thermoluminescence characterizations of Sr2B5O9Cl:Dy3+ phosphor for TL dosimetry.

PubMed

Oza, Abha H; Dhoble, N S; Park, K; Dhoble, S J

2015-09-01

The photoluminescence (PL) and thermoluminescence (TL) displayed by Dy-activated strontium haloborate (Sr2 B5 O9 Cl) were studied. A modified solid-state reaction was employed for the preparation of the phosphor. Photoluminescence spectra showed blue (484 nm) and yellow (575 nm) emissions due to incorporation of Dy(3+) into host matrix. The Dy-doped (0.5 mol%) Sr2 B5 O9 Cl was studied after exposure to γ-irradiation and revealed a prominent glow curve at 261°C with a small hump around 143°C indicating that two types of traps were generated. The glow peak at the higher temperature side (261°C) was more stable than the lower temperature glow peak. The TL intensity was 1.17 times less than that of the standard CaSO4 :Dy thermoluminescence dosimetry (TLD) phosphor, the phosphor showed a linear dose-response curve for different γ-ray irradiation doses (0.002-1.25 Gy) and fading of 5-7% was observed for higher temperature peaks upon storage. Trapping parameters and their estimated error values have been calculated by Chen's peak shape method and by the initial rise method. Values of activation energies estimated by both these techniques were comparable. The slight difference in activation energy values calculated by Chen's peak shape method indicated the formation of two kinds of traps Furthermore, slight differences in frequency values are due to various escaping and retrapping probabilities. Copyright © 2014 John Wiley & Sons, Ltd.

Technology transfer for DOE's office of buildings and community systems: assessment and strategies

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

Brown, M.A.; Jones, D.W.; Kolb, J.O.

1986-07-01

The uninterrupted availability of oil supplies over the past several years and the moderation of energy price increases has sent signals to consumers and decision-makers in the buildings industry that the ''energy crisis'' is over. As a result, efforts to promote energy-conserving technologies must emphasize benefits other than BTU savings. The improved ambience of daylit spaces and the lower first costs associated with installing down-sized HVAC systems in ''tight'' buildings are examples of benefits which are likely to more influential than estimates of energy saved. Successful technology transfer requires that an R and D product have intrinsic value and thatmore » these values be effectively communicated to potential users. Active technology transfer programs are more effective than passive ones. Transfer activities should involve more than simply making information available to those who seek it. Information should be tailored to meet the needs of specific user groups and disseminated through those channels which users normally employ. In addition to information dissemination, successful technology transfer involves the management of intellectual property, including patented inventions, copyrights, technical data, and rights to future inventions. When the public can best benefit from an invention through commercialization of a new product, the exclusivity necessary to protect the investment from copiers should be provided. Most federal technology transfer programs concentrate on information exchange and largely avoid intellectual property transfers.« less

Transmission, reflection and thermoluminescence studies on GaS{sub 0.75}Se{sub 0.25} layered single crystals

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

Delice, S., E-mail: sdelice@metu.edu.tr; Isik, M.; Gasanly, N.M.

2015-10-15

Highlights: • Optical and thermoluminescence properties of Ga{sub 4}S{sub 3}Se crystals were investigated. • Indirect and direct band gap energies were found as 2.39 and 2.53 eV, respectively. • The activation energy of the trap center was determined as 495 meV. - Abstract: Optical and thermoluminescence properties on GaS{sub 0.75}Se{sub 0.25} crystals were investigated in the present work. Transmission and reflection measurements were performed at room temperature in the wavelength range of 400–1000 nm. Analysis revealed the presence of indirect and direct transitions with band gap energies of 2.39 and 2.53 eV, respectively. TL spectra obtained at low temperatures (10–300more » K) exhibited one peak having maximum temperature of 168 K. Observed peak was analyzed using curve fitting, initial rise and peak shape methods to calculate the activation energy of the associated trap center. All applied methods were consistent with the value of 495 meV. Attempt-to-escape-frequency and capture cross section of the trap center were determined using the results of curve fitting. Heating rate dependence studies of the glow curve in the range of 0.4–0.8 K/s resulted with decrease of TL intensity and shift of the peak maximum temperature to higher values.« less

Docking analysis targeted to the whole enzyme: an application to the prediction of inhibition of PTP1B by thiomorpholine and thiazolyl derivatives.

PubMed

Ganou, C A; Eleftheriou, P Th; Theodosis-Nobelos, P; Fesatidou, M; Geronikaki, A A; Lialiaris, T; Rekka, E A

2018-02-01

PTP1b is a protein tyrosine phosphatase involved in the inactivation of insulin receptor. Since inhibition of PTP1b may prolong the action of the receptor, PTP1b has become a drug target for the treatment of type II diabetes. In the present study, prediction of inhibition using docking analysis targeted specifically to the active or allosteric site was performed on 87 compounds structurally belonging to 10 different groups. Two groups, consisting of 15 thiomorpholine and 10 thiazolyl derivatives exhibiting the best prediction results, were selected for in vitro evaluation. All thiomorpholines showed inhibitory action (with IC 50 = 4-45 μΜ, Ki = 2-23 μM), while only three thiazolyl derivatives showed low inhibition (best IC 50 = 18 μΜ, Ki = 9 μΜ). However, free binding energy (E) was in accordance with the IC 50 values only for some compounds. Docking analysis targeted to the whole enzyme revealed that the compounds exhibiting IC 50 values higher than expected could bind to other peripheral sites with lower free energy, E o , than when bound to the active/allosteric site. A prediction factor, E- (Σ Eo × 0.16), which takes into account lower energy binding to peripheral sites, was proposed and was found to correlate well with the IC 50 values following an asymmetrical sigmoidal equation with r 2 = 0.9692.

Power Policy 21 Century: Growth of the Population, Economics, Ecology and Entropy

NASA Astrophysics Data System (ADS)

Prisniakov, Vladimir

2002-01-01

but energy consumed by a man will be a limiting factor. Obtained values of changing in the quantity of population as well as of the consumed fuel quantity in the 21 century have been analysed. The period was defined (2005-2085) when energy hungry is possible due to a higher rate of a human reproduction comparing to the rates of energy consumption. From new position, the laws of the Earth population growth are analysed, based on the equality of the quantity of dying people to the quantity of those bornyears ago, whereis life expectancy. investigated on the base of Second law of thermodynamics. The equation of money exchange dY = (V/p)dM in going from quantity real GNP Y to consumption fuel equivalent E=pd Y takes the form: dE =VdM. General correlation between S and M is proposed: dS = (HV/T)dM, where H is enthalpy; V is velocity of money; T is temperature; p is total prices,is capacity of manufacture resources. This equation shows direction of the spontaneity development of economical processes as part of general law Universe. The original equation of removing from information to matter equation enables to control output natural resources by economic laws, and to control of activities for the restoration wrecked nature.This equation shows the direction of the spontaneity development of economical processes as part of a general Universal law. into account value of expenditure on ecology as part of price and overstated price indexes. The criterions allow to discover numerical values of a stock of money, ecology part of price, velocity of money, value of the taxes, which ensure sustainable development. These equations enable to control output natural resources by economic laws, and to control activities for the restoration of wrecked nature.

New possibilities for Cr/sup 3 +/ ions as activators of the active media of solid-state lasers

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

Zharikov, E.V.; Lavrishchev, S.V.; Laptev, V.V.

An analysis is made of the relationship between the excited-state lifetime of chromium and the ratio of the luminescence intensities in the /sup 4/T/sub 2/--/sup 4/A/sub 2/ and /sup 2/E--/sup 4/A/sub 2/ channels, on one hand, and the Cr/sup 3 +/..-->..acceptor energy transfer efficiency, on the other. A method is proposed for determination of the energy gap ..delta..E between the /sup 2/E and /sup 4/T/sub 2/ levels of Cr/sup 3 +/ from the temperature dependence of the Cr/sup 3 +/..-->..acceptor nonradiative transfer efficiency. Two independent methods were used to determine ..delta..E for gadolinium gallium garnet (GGG) crystals doped with chromiummore » and with chromium and neodymium. The probabilities of Cr/sup 3 +/ intracenter relaxation and typical parameters of the Cr/sup 3 +/--Nd/sup 3 +/ energy transfer process were also determined. It was found that the values of ..delta..E in gadolinium scandium gallium (GdScGaG) and lanthanum lutetium gallium garnet crystals are comparable with the values of kT at liquid helium temperature. It is shown that the high efficiency of the Cr/sup 3 +/..-->..Nd/sup 3 +/ nonradiative transfer in GGG and GdScGaG crystals doped with chromium and neodymium at room temperature is due to the relatively low value of ..delta..E. It is noted that there are many crystals having the garnet structure and low values of ..delta..E that are potentially suitable for developing lasers utilizing the /sup 4/T/sub 2/--/sup 4/A/sub 2/ electronic--vibrational transition in Cr/sup 3 +/ and having an emission frequency continuously tunable over a wide spectral range.« less

Reduced physical activity and risk of chronic disease: the biology behind the consequences.

PubMed

Booth, Frank W; Laye, Matthew J; Lees, Simon J; Rector, R Scott; Thyfault, John P

2008-03-01

This review focuses on three preserved, ancient, biological mechanisms (physical activity, insulin sensitivity, and fat storage). Genes in humans and rodents were selected in an environment of high physical activity that favored an optimization of aerobic metabolic pathways to conserve energy for a potential, future food deficiency. Today machines and other technologies have replaced much of the physical activity that selected optimal gene expression for energy metabolism. Distressingly, the negative by-product of a lack of ancient physical activity levels in our modern civilization is an increased risk of chronic disease. We have been employing a rodent wheel-lock model to approximate the reduction in physical activity in humans from the level under which genes were selected to a lower level observed in modern daily functioning. Thus far, two major changes have been identified when rats undertaking daily, natural voluntary running on wheels experience an abrupt cessation of the running (wheel lock model). First, insulin sensitivity in the epitrochlearis muscle of rats falls to sedentary values after 2 days of the cessation of running, confirming the decline to sedentary values in whole-body insulin sensitivity when physically active humans stop high levels of daily exercise. Second, visceral fat increases within 1 week after rats cease daily running, confirming the plasticity of human visceral fat. This review focuses on the supporting data for the aforementioned two outcomes. Our primary goal is to better understand how a physically inactive lifestyle initiates maladaptations that cause chronic disease.

Thermal Simulation of a Zero Energy Glazed Pavilion in Sofia, Bulgaria. New Strategies for Energy Management by Means of Water Flow Glazing

NASA Astrophysics Data System (ADS)

del Ama Gonzalo, Fernando; Hernandez Ramos, Juan A.; Moreno, Belen

2017-10-01

The building sector is primarily responsible for a major part of total energy consumption. The European Energy Performance of Buildings Directives (EPBD) emphasized the need to reduce the energy consumption in buildings, and put forward the rationale for developing Near to Zero Energy Buildings (NZEB). Passive and active strategies help architects to minimize the use of active HVAC systems, taking advantage of the available natural resources such as solar radiation, thermal variability and daylight. The building envelope plays a decisive role in passive and active design strategies. The ideal transparent façade would be one with optical properties, such as Solar Heat Gain Coefficient (SHGC) and Visible Transmittance (VT), that could readily adapt in response to changing climatic conditions or occupant preferences. The aim of this article consists of describing the system to maintain a small glazed pavilion located in Sofia (Bulgaria) at the desired interior temperature over a whole year. The system comprises i) the use of Water Flow Glazing facades (WFG) and Radiant Interior Walls (RIW), ii) the use of free cooling devices along with traditional heat pump connected to photo-voltaic panels and iii) the use of a new Energy Management System that collects data and acts accordingly by controlling all components. The effect of these strategies and the use of active systems, like Water Flow Glazing, are analysed by means of simulating the prototype over one year. Summer and Winter energy management strategies are discussed in order to change the SHGC value of the Water Flow Glazing and thus, reduce the required energy to maintain comfort conditions.

Ortho-, meta-, and para-benzyne. A comparative CCSD (T) investigation

NASA Astrophysics Data System (ADS)

Kraka, Elfi; Cremer, Dieter

1993-12-01

Geometries and energies of ortho-benzyne ( 1), mata-benzyne ( 2), and para-benzyne ( 3) have been calculated at the CCSD (T), GVB, GVB-LSDC, and MBPT (2) levels of theory employing the 6-31G(d, p) basis. Calculations suggest relative energies of O, 13.7, and 25.3 kcal/mol, respectively, and Δ H0f(298) values of 110.8, 123.9, and 135.7 kcal/mol for 1, 2, and 3. With the Δ H0f(298) value of 3, the reaction enthalpy Δ RH(298) and the activation enthalpy Δ H#(298) for the Bergman cyclization of (Z)-hexa-1,5-diy -ene to 3 are calculated to be 9.1 and 28.5 kcal/mol.

Active experiments in modifying spacecraft potential: Results from ATS-5 and ATS-6

NASA Technical Reports Server (NTRS)

Olsen, R. C.; Whipple, E. C.

1979-01-01

The processing of data from onboard spacecraft instruments are described. The modification of spacecraft potentials is reviewed. Analysis of this data yielded the following results: (1) electron emission (E approximately 10 electron-volts) did not perturb the status of a satellite at low potential the absolute value of phi approximately 50 volts by more than 50 volts (the ATS 5 low energy limit), (2) emission of a low energy plasma (E approximatey 10 volts) does not change low potentials (the absolute value of phi approximately 5 volts) by more than a few volts (ATS 6 low energy resolution), (3) when ATS 6 entered eclipse in the presence of a high energy plasma (10 keV), the neutralizer suppressed any rise in the absolute value of phi (within a few volts resolution), (4) when the electron emitter on ATS 5 operated, it served to discharge negative potentials from thousands to hundreds of volts, and (5) when the neutralizer on ATS 6 was operated, it served to discharge kilovolt potentials to below 50 volts. Low altitude (100 - 300 km) experiments with KV electron beams are studied. Differential charging was eliminated by the operation of the main thruster on ATS 6 clamped on the spacecraft at -5 volts.

Material and energy recovery in integrated waste management systems. An evaluation based on life cycle assessment.

PubMed

Giugliano, Michele; Cernuschi, Stefano; Grosso, Mario; Rigamonti, Lucia

2011-01-01

This paper reports the environmental results, integrated with those arising from mass and energy balances, of a research project on the comparative analysis of strategies for material and energy recovery from waste, funded by the Italian Ministry of Education, University and Research. The project, involving the cooperation of five University research groups, was devoted to the optimisation of material and energy recovery activities within integrated municipal solid waste (MSW) management systems. Four scenarios of separate collection (overall value of 35%, 50% without the collection of food waste, 50% including the collection of food waste, 65%) were defined for the implementation of energetic, environmental and economic balances. Two sizes of integrated MSW management system (IWMS) were considered: a metropolitan area, with a gross MSW production of 750,000 t/year and an average province, with a gross MSW production of 150,000 t/year. The environmental analysis was conducted using Life Cycle Assessment methodology (LCA), for both material and energy recovery activities. In order to avoid allocation we have used the technique of the expansion of the system boundaries. This means taking into consideration the impact on the environment related to the waste management activities in comparison with the avoided impacts related to the saving of raw materials and primary energy. Under the hypotheses of the study, both for the large and for the small IWMS, the energetic and environmental benefits are higher than the energetic and environmental impacts for all the scenarios analysed in terms of all the indicators considered: the scenario with 50% separate collection in a drop-off scheme excluding food waste shows the most promising perspectives, mainly arising from the highest collection (and recycling) of all the packaging materials, which is the activity giving the biggest energetic and environmental benefits. Main conclusions of the study in the general field of the assessment of the environmental performance of any integrated waste management scheme address the importance of properly defining, beyond the design value assumed for the separate collection as a whole, also the yields of each material recovered; particular significance is finally related to the amount of residues deriving from material recovery activities, resulting on average in the order of 20% of the collected materials. Copyright © 2011 Elsevier Ltd. All rights reserved.

Asymmetric protonation of EmrE

PubMed Central

Morrison, Emma A.; Robinson, Anne E.; Liu, Yongjia

2015-01-01

The small multidrug resistance transporter EmrE is a homodimer that uses energy provided by the proton motive force to drive the efflux of drug substrates. The pKa values of its “active-site” residues—glutamate 14 (Glu14) from each subunit—must be poised around physiological pH values to efficiently couple proton import to drug export in vivo. To assess the protonation of EmrE, pH titrations were conducted with 1H-15N TROSY-HSQC nuclear magnetic resonance (NMR) spectra. Analysis of these spectra indicates that the Glu14 residues have asymmetric pKa values of 7.0 ± 0.1 and 8.2 ± 0.3 at 45°C and 6.8 ± 0.1 and 8.5 ± 0.2 at 25°C. These pKa values are substantially increased compared with typical pKa values for solvent-exposed glutamates but are within the range of published Glu14 pKa values inferred from the pH dependence of substrate binding and transport assays. The active-site mutant, E14D-EmrE, has pKa values below the physiological pH range, consistent with its impaired transport activity. The NMR spectra demonstrate that the protonation states of the active-site Glu14 residues determine both the global structure and the rate of conformational exchange between inward- and outward-facing EmrE. Thus, the pKa values of the asymmetric active-site Glu14 residues are key for proper coupling of proton import to multidrug efflux. However, the results raise new questions regarding the coupling mechanism because they show that EmrE exists in a mixture of protonation states near neutral pH and can interconvert between inward- and outward-facing forms in multiple different protonation states. PMID:26573622

Determination of drying kinetics and convective heat transfer coefficients of ginger slices

NASA Astrophysics Data System (ADS)

Akpinar, Ebru Kavak; Toraman, Seda

2016-10-01

In the present work, the effects of some parametric values on convective heat transfer coefficients and the thin layer drying process of ginger slices were investigated. Drying was done in the laboratory by using cyclone type convective dryer. The drying air temperature was varied as 40, 50, 60 and 70 °C and the air velocity is 0.8, 1.5 and 3 m/s. All drying experiments had only falling rate period. The drying data were fitted to the twelve mathematical models and performance of these models was investigated by comparing the determination of coefficient ( R 2), reduced Chi-square ( χ 2) and root mean square error between the observed and predicted moisture ratios. The effective moisture diffusivity and activation energy were calculated using an infinite series solution of Fick's diffusion equation. The average effective moisture diffusivity values and activation energy values varied from 2.807 × 10-10 to 6.977 × 10-10 m2/s and 19.313-22.722 kJ/mol over the drying air temperature and velocity range, respectively. Experimental data was used to evaluate the values of constants in Nusselt number expression by using linear regression analysis and consequently, convective heat transfer coefficients were determined in forced convection mode. Convective heat transfer coefficient of ginger slices showed changes in ranges 0.33-2.11 W/m2 °C.

Design, synthesis and antimalarial screening of some hybrid 4-aminoquinoline-triazine derivatives against pf-DHFR-TS.

PubMed

Sahu, Supriya; Ghosh, Surajit Kumar; Kalita, Junmoni; Dutta, Mayurakhi; Bhat, Hans Raj

2016-04-01

Existing antifolate antimalarial drugs have shown resistance due to the mutations at some amino acid positions of Plasmodium falciparum DHFR-TS. In the present study, to overcome this resistance, a new series of hybrid 4-aminoquinoline-triazine derivatives were designed and docked into the active site of Pf-DHFR-TS (PDB i.d. 1J3K) using validated CDOCKER protocol. Binding energy was calculated by applying CHARMm forcefield. Binding energy and the pattern of interaction of the docked compounds were analysed. Fifteen compounds were selected for synthesis based on their binding energy values and docking poses. Synthesized compounds were characterised by FTIR, (1)H NMR, (13)C NMR, mass spectroscopy and were screened for antimalarial activity against 3D7 strain of Plasmodium falciparum. Copyright © 2016 Elsevier Inc. All rights reserved.

Computational study of a calcium release-activated calcium channel

NASA Astrophysics Data System (ADS)

Talukdar, Keka; Shantappa, Anil

2016-05-01

The naturally occurring proteins that form hole in membrane are commonly known as ion channels. They play multiple roles in many important biological processes. Deletion or alteration of these channels often leads to serious problems in the physiological processes as it controls the flow of ions through it. The proper maintenance of the flow of ions, in turn, is required for normal health. Here we have investigated the behavior of a calcium release-activated calcium ion channel with pdb entry 4HKR in Drosophila Melanogaster. The equilibrium energy as well as molecular dynamics simulation is performed first. The protein is subjected to molecular dynamics simulation to find their energy minimized value. Simulation of the protein in the environment of water and ions has given us important results too. The solvation energy is also found using Charmm potential.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, J.R.; Otagawa, T.

1985-05-20

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulating means for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor means compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. 4 figs.

Drying behaviour, effective diffusivity and energy of activation of olive leaves dried by microwave, vacuum and oven drying methods

NASA Astrophysics Data System (ADS)

Elhussein, Elaf Abdelillah Ali; Şahin, Selin

2018-07-01

Drying is the crucial food processing for bioactive components from plant materials before strating extraction in addition to preservation of raw plant materials during storage period. Olive leaves were dried by various methods such as microwave drying (MD), oven drying (OD) and vacuum drying (VD) at several temperature values in the present study. Mathematical models allow to develop, design and control the processes. 14 emprical equations were used to estimate the drying behaviour and the time required for drying. Convenience of the models were evaluated according to the correlation coefficient ( R 2 ), varience ( S 2 ) and root mean square deviation ( D RMS ). On the other hand, the effective diffusion coefficient and energy for activation were also calculated. Effects of the drying methods on the total phenolic (TPC), flavonoid (TFC) and oleuropein contents and free radical scavenging activity (FRSA) of the olive leaves were also investigated to take into considiration the quality of the dried product. MD has proved to be the fastest drying method having the highest effective diffusivity and the lowest activation energy with a more qualitive product.

High-performance sodium–organic battery by realizing four-sodium storage in disodium rhodizonate

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

Lee, Minah; Hong, Jihyun; Lopez, Jeffrey

Sodium-ion batteries (SIBs) for grid-scale applications need active materials that combine a high energy density with sustainability. Given the high theoretical specific capacity 501 mAh g -1, and Earth abundance of disodium rhodizonate (Na 2C 6O 6), it is one of the most promising cathodes for SIBs. However, substantially lower reversible capacities have been obtained compared with the theoretical value and the understanding of this discrepancy has been limited. In this paper, we reveal that irreversible phase transformation of Na 2C 6O 6 during cycling is the origin of the deteriorating redox activity of Na 2C 6O 6. The active-particlemore » size and electrolyte conditions were identified as key factors to decrease the activation barrier of the phase transformation during desodiation. Finally, on the basis of this understanding, we achieved four-sodium storage in a Na 2C 6O 6 electrode with a reversible capacity of 484 mAh g -1, an energy density of 726 Wh kg -1 cathode, an energy efficiency above 87% and a good cycle retention.« less

Drying behaviour, effective diffusivity and energy of activation of olive leaves dried by microwave, vacuum and oven drying methods

NASA Astrophysics Data System (ADS)

Elhussein, Elaf Abdelillah Ali; Şahin, Selin

2018-01-01

Drying is the crucial food processing for bioactive components from plant materials before strating extraction in addition to preservation of raw plant materials during storage period. Olive leaves were dried by various methods such as microwave drying (MD), oven drying (OD) and vacuum drying (VD) at several temperature values in the present study. Mathematical models allow to develop, design and control the processes. 14 emprical equations were used to estimate the drying behaviour and the time required for drying. Convenience of the models were evaluated according to the correlation coefficient (R 2 ), varience (S 2 ) and root mean square deviation (D RMS ). On the other hand, the effective diffusion coefficient and energy for activation were also calculated. Effects of the drying methods on the total phenolic (TPC), flavonoid (TFC) and oleuropein contents and free radical scavenging activity (FRSA) of the olive leaves were also investigated to take into considiration the quality of the dried product. MD has proved to be the fastest drying method having the highest effective diffusivity and the lowest activation energy with a more qualitive product.

High-performance sodium–organic battery by realizing four-sodium storage in disodium rhodizonate

DOE PAGES

Lee, Minah; Hong, Jihyun; Lopez, Jeffrey; ...

2017-10-09

Sodium-ion batteries (SIBs) for grid-scale applications need active materials that combine a high energy density with sustainability. Given the high theoretical specific capacity 501 mAh g -1, and Earth abundance of disodium rhodizonate (Na 2C 6O 6), it is one of the most promising cathodes for SIBs. However, substantially lower reversible capacities have been obtained compared with the theoretical value and the understanding of this discrepancy has been limited. In this paper, we reveal that irreversible phase transformation of Na 2C 6O 6 during cycling is the origin of the deteriorating redox activity of Na 2C 6O 6. The active-particlemore » size and electrolyte conditions were identified as key factors to decrease the activation barrier of the phase transformation during desodiation. Finally, on the basis of this understanding, we achieved four-sodium storage in a Na 2C 6O 6 electrode with a reversible capacity of 484 mAh g -1, an energy density of 726 Wh kg -1 cathode, an energy efficiency above 87% and a good cycle retention.« less

High-performance sodium-organic battery by realizing four-sodium storage in disodium rhodizonate

NASA Astrophysics Data System (ADS)

Lee, Minah; Hong, Jihyun; Lopez, Jeffrey; Sun, Yongming; Feng, Dawei; Lim, Kipil; Chueh, William C.; Toney, Michael F.; Cui, Yi; Bao, Zhenan

2017-11-01

Sodium-ion batteries (SIBs) for grid-scale applications need active materials that combine a high energy density with sustainability. Given the high theoretical specific capacity 501 mAh g-1, and Earth abundance of disodium rhodizonate (Na2C6O6), it is one of the most promising cathodes for SIBs. However, substantially lower reversible capacities have been obtained compared with the theoretical value and the understanding of this discrepancy has been limited. Here, we reveal that irreversible phase transformation of Na2C6O6 during cycling is the origin of the deteriorating redox activity of Na2C6O6. The active-particle size and electrolyte conditions were identified as key factors to decrease the activation barrier of the phase transformation during desodiation. On the basis of this understanding, we achieved four-sodium storage in a Na2C6O6 electrode with a reversible capacity of 484 mAh g-1, an energy density of 726 Wh kg-1cathode, an energy efficiency above 87% and a good cycle retention.

Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

Combustion characteristics of Malaysian oil palm biomass, sub-bituminous coal and their respective blends via thermogravimetric analysis (TGA).

PubMed

Idris, Siti Shawalliah; Rahman, Norazah Abd; Ismail, Khudzir

2012-11-01

The combustion characteristics of Malaysia oil palm biomass (palm kernel shell (PKS), palm mesocarp fibre (PMF) and empty fruit bunches (EFB)), sub-bituminous coal (Mukah Balingian) and coal/biomass blends via thermogravimetric analysis (TGA) were investigated. Six weight ratios of coal/biomass blends were prepared and oxidised under dynamic conditions from temperature 25 to 1100°C at four heating rates. The thermogravimetric analysis demonstrated that the EFB and PKS evolved additional peak besides drying, devolatilisation and char oxidation steps during combustion. Ignition and burn out temperatures of blends were improved in comparison to coal. No interactions were observed between the coal and biomass during combustion. The apparent activation energy during this process was evaluated using iso-conversional model free kinetics which resulted in highest activation energy during combustion of PKS followed by PMF, EFB and MB coal. Blending oil palm biomass with coal reduces the apparent activation energy value. Copyright © 2012 Elsevier Ltd. All rights reserved.

Thermally stimulated currents in molecularly doped polymers

NASA Astrophysics Data System (ADS)

Stasiak, James W.; Storch, Teresa J.

1997-10-01

Thermally stimulated currents (TSC) were measured in molecularly doped polymers consisting of the hole transport molecule p-diethylaminobenzaldehyde diphenyihydrazone (DEH) and the polymer binder bisphenol A polycarbonate (PC) at two different doping concentrations. The TSC spectrum, which consisted of a single, well resolved peak, was found to be dependent on the applied electric field, the heating rate and the dopant concentration. The peak maxima were located between 170K and 250K. The spectra were analyzed within the theoretical framework of Zielinski and Samoc which provided a procedure to extract the hopping activation energy for each concentration. The principle observations of this study are: (1) the TSC peak is unambiguously associated with charge transport, (2) the magnitude of the activation energies were found to be larger than values obtained from isothermal transient photocurrent measurements and (3) the activation energies obtained from analysis of the TSC spectra were found to be dependent on the doping concentration. This last observation is inconsistent with previous isothermal transient photocurrent measurements of doped polymer systems containing DEH.

Analytical Description of the H/D Exchange Kinetic of Macromolecule.

PubMed

Kostyukevich, Yury; Kononikhin, Alexey; Popov, Igor; Nikolaev, Eugene

2018-04-17

We present the accurate analytical solution obtained for the system of rate equations describing the isotope exchange process for molecules containing an arbitrary number of equivalent labile atoms. The exact solution was obtained using Mathematica 7.0 software, and this solution has the form of the time-dependent Gaussian distribution. For the case when forward exchange considerably overlaps the back exchange, it is possible to estimate the activation energy of the reaction by obtaining a temperature dependence of the reaction degree. Using a previously developed approach for performing H/D exchange directly in the ESI source, we have estimated the activation energies for ions with different functional groups and they were found to be in a range 0.04-0.3 eV. Since the value of the activation energy depends on the type of functional group, the developed approach can have potential analytical applications for determining types of functional groups in complex mixtures, such as petroleum, humic substances, bio-oil, and so on.

Oscillation properties of active and sterile neutrinos and neutrino anomalies at short distances

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

Khruschov, V. V., E-mail: khruschov-vv@nrcki.ru; Fomichev, S. V., E-mail: fomichev-sv@nrcki.ru; Titov, O. A., E-mail: titov-oa@nrcki.ru

2016-09-15

A generalized phenomenological (3 + 2 + 1) model featuring three active and three sterile neutrinos that is intended for calculating oscillation properties of neutrinos for the case of a normal active neutrino mass hierarchy and a large splitting between the mass of one sterile neutrino and the masses of the other two sterile neutrinos is considered. A new parametrization and a specific form of the general mixing matrix are proposed for active and sterile neutrinos with allowance for possible CP violation in the lepton sector, and test values are chosen for the neutrino masses and mixing parameters. The probabilitiesmore » for the transitions between different neutrino flavors are calculated, and graphs representing the probabilities for the disappearance of muon neutrinos/antineutrinos and the appearance of electron neutrinos/antineutrinos in a beam of muon neutrinos/antineutrinos versus the distance from the neutrino source for various values of admissible model parameters at neutrino energies not higher than 50 MeV, as well as versus the ratio of this distance to the neutrino energy, are plotted. It is shown that the short-distance accelerator anomaly in neutrino data (LNSD anomaly) can be explained in the case of a specific mixing matrix for active and sterile neutrinos (which belongs to the a{sub 2} type) at the chosen parameter values. The same applies to the short-distance reactor and gallium anomalies. The theoretical results obtained in the present study can be used to interpret and predict the results of ground-based neutrino experiments aimed at searches for sterile neutrinos, as well as to analyze some astrophysical observational data.« less

Childhood and adolescent obesity: how many extra calories are responsible for excess of weight?

PubMed

Pereira, Helen Rose C; Bobbio, Tatiana Godoy; Antonio, Maria Ângela R G M; Barros Filho, Antônio de Azevedo

2013-06-01

To review the main articles on energy imbalance and obesity in order to quantify the daily energy surplus associated with weight gain in children and adolescents. Articles published in the last ten years, indexed in electronic databases Medline (Pubmed) and SciELO-Br. In the Medline database, the descriptor "energy gap" was used and describes the energy values ​​associated with changes in body weight in individuals or populations. In SciELO-Br database, the descriptors "obesity", "energy metabolism", "energy balance", and "energy imbalance" were used, once it was not possible to find national articles discussing the energy gap. In the pediatric population, four studies were performed and indicate that children and adolescents are gradually gaining weight due to a small, but persistent, daily positive energy balance of 70 to 160kcal above the total energy suitable for growth. The results suggest that small changes in daily eating behavior as well as physical activity would be enough to prevent future weight gain in this population. gradual weight gain can be explained by small daily average of positive energy balance, from 70 to 160kcal above the total energy suitable for growth. The incentive to small changes in eating behavior and physical activities that promotes daily reduction of 160kcal can be an accessible practice in order to block weight gain in this population.

Appropriateness in using LANDSAT in development energy related data bases

NASA Technical Reports Server (NTRS)

Harnden, E.

1981-01-01

The use of automated classification systems in the field of resource management and resource inventory is discussed. Applications of LANDSAT classification are outlined and include: energy load forecasting based upon land use inventories and change analysis, impact analysis of activities related to energy extraction, capability/suitability mapping in support of generation and substation location and transmission line routing, and assessment of solar energy potential in a highly urbanized setting where land values are high. It is found that the use of LANDSAT data is adequate for general inventories where few data categories are required, where resolution of data to around 150 acres minimum is required, and where no other complete imagery set can be obtained.

Influence of application method on surface free-energy and bond strength of universal adhesive systems to enamel.

PubMed

Imai, Arisa; Takamizawa, Toshiki; Sai, Keiichi; Tsujimoto, Akimasa; Nojiri, Kie; Endo, Hajime; Barkmeier, Wayne W; Latta, Mark A; Miyazaki, Masashi

2017-10-01

The aim of the present study was to determine the influence of different adhesive application methods and etching modes on enamel bond effectiveness of universal adhesives using shear bond strength (SBS) testing and surface free-energy (SFE) measurements. The adhesives Scotchbond Universal, All-Bond Universal, Adhese Universal, and G-Premio Bond were used. Prepared bovine enamel specimens were divided into four groups, based on type of adhesive, and subjected to the following surface treatments: (i) total-etch mode with active application; (ii) total-etch mode with inactive application; (iii) self-etch mode with active application; and (iv) self-etch mode with inactive application. Bonded specimens were subjected to SBS testing. The SFE of the enamel surfaces with adhesive was measured after rinsing with acetone and water. The SBS values in total-etch mode were significantly higher than those in self-etch mode. In total-etch mode, significantly lower SBS values were observed with active application compared with inactive application; in contrast, in self-etch mode there were no significant differences in SBS between active and inactive applications. A reduction in total SFE was observed for active application compared with inactive application. The interaction between etching mode and application method was statistically significant, and the application method significantly affected enamel bond strength in total-etch mode. © 2017 Eur J Oral Sci.

Gas-phase behaviour of Ru(II) cyclopentadienyl-derived complexes with N-coordinated ligands by electrospray ionization mass spectrometry: fragmentation pathways and energetics.

PubMed

Madeira, Paulo J Amorim; Morais, Tânia S; Silva, Tiago J L; Florindo, Pedro; Garcia, M Helena

2012-08-15

The gas-phase behaviour of six Ru(II) cyclopentadienyl-derived complexes with N-coordinated ligands, compounds with antitumor activities against several cancer lines, was studied. This was performed with the intent of establishing fragmentation pathways and to determine the Ru-L(N) and Ru-L(P) ligand bond dissociation energies. Such knowledge can be an important tool for the postulation of the mechanisms of action of these anticancer drugs. Two types of instruments equipped with electrospray ionisation were used (ion trap and a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer). The dissociation energies were determined using energy-variable collision-induced dissociation measurements in the ion trap. The FTICR instrument was used to perform MS(n) experiments on one of the compounds and to obtain accurate mass measurements. Theoretical calculations were performed at the density functional theory (DFT) level using two different functionals (B3LYP and M06L) to estimate the dissociation energies of the complexes under study. The influence of the L(N) on the bond dissociation energy (D) of RuCp compounds with different nitrogen ligands was studied. The lability order of L(N) was: imidazole<1-butylimidazole<5-phenyl-1H-tetrazole<1-benzylimidazole. Both the functionals used gave the following ligand lability order: imidazole<1-benzylimidazole<5-phenyl-1H-tetrazole<1-butylimidazole. It is clear that there is an inversion between 1-benzylimidazole and 1-butylimidazole for the experimental and theoretical lability orders. The M06L functional afforded values of D closer to the experimental values. The type of phosphane (L(P) ) influenced the dissociation energies, with values of D being higher for Ru-L(N) with 1-butylimidazole when the phosphane was 1,2-bis(diphenylphosphino)ethane. The Ru-L(P) bond dissociation energy for triphenylphosphane was independent of the type of complex. The D values of Ru-L(N) and Ru-L(P) were determined for all six compounds and compared with the values calculated by the DFT method. For the imidazole-derived ligands the energy trend was rationalized in terms of the increasing extension of the σ-donation/π-backdonation effect. The bond dissociation energy of Ru-PPh(3) was independent of the fragmentations. Copyright © 2012 John Wiley & Sons, Ltd.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

Dynamic Energy Balance: An Integrated Framework for Discussing Diet and Physical Activity in Obesity Prevention—Is it More than Eating Less and Exercising More?

PubMed Central

Manore, Melinda M.; Larson-Meyer, D. Enette; Lindsay, Anne R.; Hongu, Nobuko; Houtkooper, Linda

2017-01-01

Understanding the dynamic nature of energy balance, and the interrelated and synergistic roles of diet and physical activity (PA) on body weight, will enable nutrition educators to be more effective in implementing obesity prevention education. Although most educators recognize that diet and PA are important for weight management, they may not fully understand their impact on energy flux and how diet alters energy expenditure and energy expenditure alters diet. Many nutrition educators have little training in exercise science; thus, they may not have the knowledge essential to understanding the benefits of PA for health or weight management beyond burning calories. This paper highlights the importance of advancing nutrition educators’ understanding about PA, and its synergistic role with diet, and the value of incorporating a dynamic energy balance approach into obesity-prevention programs. Five key points are highlighted: (1) the concept of dynamic vs. static energy balance; (2) the role of PA in weight management; (3) the role of PA in appetite regulation; (4) the concept of energy flux; and (5) the integration of dynamic energy balance into obesity prevention programs. The rationale for the importance of understanding the physiological relationship between PA and diet for effective obesity prevention programming is also reviewed. PMID:28825615

Dynamic Energy Balance: An Integrated Framework for Discussing Diet and Physical Activity in Obesity Prevention-Is it More than Eating Less and Exercising More?

PubMed

Manore, Melinda M; Larson-Meyer, D Enette; Lindsay, Anne R; Hongu, Nobuko; Houtkooper, Linda

2017-08-19

Understanding the dynamic nature of energy balance, and the interrelated and synergistic roles of diet and physical activity (PA) on body weight, will enable nutrition educators to be more effective in implementing obesity prevention education. Although most educators recognize that diet and PA are important for weight management, they may not fully understand their impact on energy flux and how diet alters energy expenditure and energy expenditure alters diet. Many nutrition educators have little training in exercise science; thus, they may not have the knowledge essential to understanding the benefits of PA for health or weight management beyond burning calories. This paper highlights the importance of advancing nutrition educators' understanding about PA, and its synergistic role with diet, and the value of incorporating a dynamic energy balance approach into obesity-prevention programs. Five key points are highlighted: (1) the concept of dynamic vs. static energy balance; (2) the role of PA in weight management; (3) the role of PA in appetite regulation; (4) the concept of energy flux; and (5) the integration of dynamic energy balance into obesity prevention programs. The rationale for the importance of understanding the physiological relationship between PA and diet for effective obesity prevention programming is also reviewed.

Thermal Degradation of Complexes Derived from Cu (II) Groundnut (Arachis hypogaea) and Sesame (Sesamum indicum) Soaps

NASA Astrophysics Data System (ADS)

Joram, Anju; Sharma, Rashmi; Sharma, Arun kumar

2018-05-01

The complexes have been synthesized from Cu (II) soaps of groundnut (Arachis hypogaea) and sesame (Sesamum indicum) oils, with ligand containing nitrogen and sulfur atoms like 2-amino-6-methyl benzothiazole. The complexes were greenish brown in color. In order to study TGA, first characterized them by elemental analysis, and spectroscopic technique such as IR, NMR and ESR. From the analytical data, the stoichiometry's of the complexes have been observed to be 1:1 (metal:ligand). These complexes have been thermally analyzed using TGA techniques to determine their energy of activation. These complexes show three step thermal degradation corresponding to fatty acid components of the edible oils and each complex has three decomposition steps in the range of 439-738 K. Various equations like Coats-Redfern (CR), Horowitz-Metzger (HM) and Broido equations (BE) were applied to evaluate the energy of activation. The values of energy of activation are observed to be in the following order for both copper groundnut benzothiazole (CGB) and copper sesame benzothiazole (CSeB) complexes: CGB > CSeB. CGB is observed to be more stable than CSeB due to its higher activation energy. The above studies would provide significant information regarding the applications of synthesized agrochemicals and their safe removal through parameters obtained in degradation curves and its relation with energy.

Synthesis, kinetic mechanism and docking studies of vanillin derivatives as inhibitors of mushroom tyrosinase.

PubMed

Ashraf, Zaman; Rafiq, Muhammad; Seo, Sung-Yum; Babar, Mustafeez Mujtaba; Zaidi, Najam-us-Sahar Sadaf

2015-09-01

The purpose of the present study was to discover the extent of contribution to antityrosinase activity by adding hydroxy substituted benzoic acid, cinnamic acid and piperazine residues to vanillin. The study showed the transformation of vanillin into esters as shown in (4a-4d), (6a-6b), and (8a-8b). In addition, the relationship between structures of these esters and their mushroom tyrosinase inhibitory activity was explored. The kinetics of inhibition on mushroom tyrosinase by these esters was also investigated. It was found that hydroxyl substituted benzoic acid derivatives were weak inhibitors; however hydroxy or chloro substituted cinnamic acid and piperazine substituted derivatives were able to induce significant tyrosinase inhibition. The mushroom tyrosinase (PDBID 2ZWE) was docked with synthesized vanillin derivatives and their calculated binding energies were compared with experimental IC50 values which provided positive correlation. The most potent derivative 2-(4-formyl-2-methoxyphenoxy)-2-oxoethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate (6a) possesses hydroxy substituted cinnamic acid scaffold having IC50 value 16.13 μM with binding energy of -7.2 kcal/mol. The tyrosinase inhibitory activity of (6a) is comparable with standard kojic acid. Kinetic analysis indicated that compound 6a was mixed-type tyrosinase inhibitor with inhibition constant values Ki (13 μM) and Ki' (53 μM) and formed reversible enzyme inhibitor complex. The active vanillin analog (6a) was devoid of toxic effects as shown in cytotoxic studies. Copyright © 2015 Elsevier Ltd. All rights reserved.

Oscillation properties of active and sterile neutrinos and neutrino anomalies at short distances

NASA Astrophysics Data System (ADS)

Khruschov, V. V.; Fomichev, S. V.; Titov, O. A.

2016-09-01

A generalized phenomenological (3 + 2 + 1) model featuring three active and three sterile neutrinos that is intended for calculating oscillation properties of neutrinos for the case of a normal activeneutrino mass hierarchy and a large splitting between the mass of one sterile neutrino and the masses of the other two sterile neutrinos is considered. A new parametrization and a specific form of the general mixing matrix are proposed for active and sterile neutrinos with allowance for possible CP violation in the lepton sector, and test values are chosen for the neutrino masses and mixing parameters. The probabilities for the transitions between different neutrino flavors are calculated, and graphs representing the probabilities for the disappearance of muon neutrinos/antineutrinos and the appearance of electron neutrinos/antineutrinos in a beam of muon neutrinos/antineutrinos versus the distance from the neutrino source for various values of admissible model parameters at neutrino energies not higher than 50 MeV, as well as versus the ratio of this distance to the neutrino energy, are plotted. It is shown that the short-distance accelerator anomaly in neutrino data (LNSD anomaly) can be explained in the case of a specific mixing matrix for active and sterile neutrinos (which belongs to the a 2 type) at the chosen parameter values. The same applies to the short-distance reactor and gallium anomalies. The theoretical results obtained in the present study can be used to interpret and predict the results of ground-based neutrino experiments aimed at searches for sterile neutrinos, as well as to analyze some astrophysical observational data.

Hand-held indirect calorimeter offers advantages compared with prediction equations, in a group of overweight women, to determine resting energy expenditures and estimated total energy expenditures during research screening.

PubMed

Spears, Karen E; Kim, Hyunsook; Behall, Kay M; Conway, Joan M

2009-05-01

To compare standardized prediction equations to a hand-held indirect calorimeter in estimating resting energy and total energy requirements in overweight women. Resting energy expenditure (REE) was measured by hand-held indirect calorimeter and calculated by prediction equations Harris-Benedict, Mifflin-St Jeor, World Health Organization/Food and Agriculture Organization/United Nations University (WHO), and Dietary Reference Intakes (DRI). Physical activity level, assessed by questionnaire, was used to estimate total energy expenditure (TEE). Subjects (n=39) were female nonsmokers older than 25 years of age with body mass index more than 25. Repeated measures analysis of variance, Bland-Altman plot, and fitted regression line of difference. A difference within +/-10% of two methods indicated agreement. Significant proportional bias was present between hand-held indirect calorimeter and prediction equations for REE and TEE (P<0.01); prediction equations overestimated at lower values and underestimated at higher values. Mean differences (+/-standard error) for REE and TEE between hand-held indirect calorimeter and Harris-Benedict were -5.98+/-46.7 kcal/day (P=0.90) and 21.40+/-75.7 kcal/day (P=0.78); between hand-held indirect calorimeter and Mifflin-St Jeor were 69.93+/-46.7 kcal/day (P=0.14) and 116.44+/-75.9 kcal/day (P=0.13); between hand-held indirect calorimeter and WHO were -22.03+/-48.4 kcal/day (P=0.65) and -15.8+/-77.9 kcal/day (P=0.84); and between hand-held indirect calorimeter and DRI were 39.65+/-47.4 kcal/day (P=0.41) and 56.36+/-85.5 kcal/day (P=0.51). Less than 50% of predictive equation values were within +/-10% of hand-held indirect calorimeter values, indicating poor agreement. A significant discrepancy between predicted and measured energy expenditure was observed. Further evaluation of hand-held indirect calorimeter research screening is needed.

Energy conservation, energy efficiency and energy savings regulatory hypotheses - taxation, subsidies and underlying economics

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

Trumpy, T.

1995-12-01

More efficient use of energy resources can be promoted by various regulatory means, i.e., taxation, subsidies, and pricing. Various incentives can be provided by income and revenue tax breaks-deductible energy audit fees, energy saving investment credits, breaks for energy saving entrepreneurs, and energy savings accounts run through utility accounts. Value added and excise taxes can also be adjusted to reward energy saving investments and energy saving entrepreneurial activity. Incentives can be provided in the form of cash refunds, including trade-in-and-scrap programs and reimbursements or subsidies on audit costs and liability insurance. Pricing incentives include lower rates for less energy use,more » prepayment of deposit related to peak load use, electronically dispatched multiple tariffs, savings credits based on prior peak use, and subsidized {open_quotes}leasing{close_quotes} of more efficient appliances and lights. Credits, with an emphasis on pooling small loans, and 5-year energy savings contracts are also discussed.« less

Energy dissipation in slipping biological pumps.

PubMed

Kjelstrup, Signe; Rubi, J Miguel; Bedeaux, Dick

2005-12-07

We describe active transport in slipping biological pumps, using mesoscopic nonequilibrium thermodynamics. The pump operation is characterised by its stochastic nature and energy dissipation. We show how heating as well as cooling effects can be associated with pump operation. We use as an example the well studied active transport of Ca2+ across a biological membrane by means of its ATPase, and use published data to find values for the transport coefficients of the pump under various conditions. Most of the transport coefficients of the pump, including those that relate ATP hydrolysis or synthesis to thermal effects, are estimated. This can give a quantitative description of thermogenesis. We show by calculation that all of these coupling coefficients are significant.

Microgravimetric Analysis Method for Activation-Energy Extraction from Trace-Amount Molecule Adsorption.

PubMed

Xu, Pengcheng; Yu, Haitao; Li, Xinxin

2016-05-03

Activation-energy (Ea) value for trace-amount adsorption of gas molecules on material is rapidly and inexpensively obtained, for the first time, from a microgravimetric analysis experiment. With the material loaded, a resonant microcantilever is used to record in real time the adsorption process at two temperatures. The kinetic parameter Ea is thereby extracted by solving the Arrhenius equation. As an example, two CO2 capture nanomaterials are examined by the Ea extracting method for evaluation/optimization and, thereby, demonstrating the applicability of the microgravimetric analysis method. The achievement helps to solve the absence in rapid quantitative characterization of sorption kinetics and opens a new route to investigate molecule adsorption processes and materials.

Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation

NASA Astrophysics Data System (ADS)

Shanmugam, Ramasamy; Thamaraichelvan, Arunachalam; Ganesan, Tharumeya Kuppusamy; Viswanathan, Balasubramanian

2017-02-01

Metal cluster, at sub-nanometer level has a unique property in the activation of small molecules, in contrast to that of bulk surface. In the present work, singly exposed active site of copper metal cluster at sub-nanometer level was designed to arrive at the energy minimised configurations, binding energy, electrostatic potential map, frontier molecular orbitals and partial density of states. The ab initio molecular dynamics was carried out to probe the catalytic nature of the cluster. Further, the stability of the metal cluster and its catalytic activity in the electrochemical reduction of CO2 to CO were evaluated by means of computational hydrogen electrode via calculation of the free energy profile using DFT/B3LYP level of theory in vacuum. The activity of the cluster is ascertained from the fact that the copper atom, present in a two coordinative environment, performs a more selective conversion of CO2 to CO at an applied potential of -0.35 V which is comparatively lower than that of higher coordinative sites. The present study helps to design any sub-nano level metal catalyst for electrochemical reduction of CO2 to various value added chemicals.

Energy balance and dietary habits of America's Cup sailors.

PubMed

Bernardi, Elisabetta; Delussu, Sofia A; Quattrini, Filippo M; Rodio, Angelo; Bernardi, Marco

2007-08-01

This research, which was conducted with crew members of an America's Cup team, had the following objectives: (a) to assess energy expenditure and intake during training; (b) to evaluate the sailors' diet, and (c) to identify any dietary flaws to determine the appropriate intake of nutrients, correct possible dietary mistakes, and improve their food habits. Energy expenditure was estimated on 15 sailors using direct measurements (oxygen consumption) and a 3-day activity questionnaire. Oxygen consumption was measured on sailors during both on-water America's Cup sailing training and dry-land fitness training. Composition of the diet was estimated using a 3-day food record. Average daily energy expenditure of the sailors ranged from 14.95 to 24.4 MJ, depending on body mass and boat role, with the highest values found in grinders and mastmen. Daily energy intake ranged from 15.7 to 23.3 MJ (from +6% to -18% of energy expenditure). The contributions of carbohydrate, protein, and fat to total energy intake were 43%, 18%, and 39% respectively, values that are not in accord with the recommended guidelines for athletes. Our results show the importance of assessing energy balance and food habits for America's Cup sailors performing different roles. The practical outcome of this study was that the sailors were given dietary advice and prescribed a Mediterranean diet, explained in specific nutrition lectures.

WE-E-BRE-08: Impact of IUdR in Rat 9L Glioma Cell Survival for 25–35 KeV Photo-Activated Auger Electron Therapy

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

Alvarez, D; Hogstrom, K; Mary Bird Perkins Cancer Center, Baton Rouge, LA

2014-06-15

Purpose: To determine the biological effect from Auger electrons with 9% and 18% iododeoxyuridine (IUdR) incorporated into the DNA of rat 9L glioma cells at photon energies above and below the K-edge of iodine (33.2 keV). Methods: Rat 9L glioma cell survival versus dose curves with 0%, 9%, and 18% thymidine replacement with IUdR were measured using four irradiation energies (4 MV x-rays; monochromatic 35, 30, and 25 keV synchrotron photons). For each of 11 conditions (Energy, %IUdR) survival curves were fit to the data (826 cell cultures) using the linear-quadratic model. The ratio of doses resulting in 10% survivalmore » gave sensitization enhancement ratios (SER10) from which contributions due to linear-energy transfer (LET), radiosensitization (RS), and Auger effect (AE) were extracted. Results: At 35, 30, and 25 keV, SER10,LET values were 1.08±0.03, 1.22±0.02, and 1.37±0.02, respectively. At 4 MV SER10,RS values for 9% and 18% IUdR were 1.28±0.02 and 1.40±0.02, respectively. Assuming LET effects are independent of %IUdR and radiosensitization effects are independent of energy, SER10,AE values for 18% IUdR at 35, 30, and 25 keV were 1.35±0.05, 1.06±0.03, and 0.98±0.03, respectively; values for 9% IUdR at 35 and 25 keV were 1.01±0.04 and 0.82±0.02, respectively. Conclusion: For 18% IUdR the radiosensitization effect of 1.40 and the Auger effect of 1.35 at 35 keV are equally important to the combined effect of 1.90. No measureable Auger effect was observed for energies below the K-edge at 20 and 25 keV, as expected. The insignificant Auger effect at 9% IUdR was not expected. Additional data (40–70 keV) and radiobiological modeling are being acquired to better understand the energy dependence of Auger electron therapy with IUdR. Funding support in part by the National Science Foundation Graduate Research Fellowship Program and in part by Contract No. W81XWH-10-1-0005 awarded by the U.S. Army Research Acquisition Activity. This paper does not necessarily reflect the position or policy of the Government, and no official endorsement should be inferred.« less

Evaluation of advanced oxidation processes for water and wastewater treatment - A critical review.

PubMed

Miklos, David B; Remy, Christian; Jekel, Martin; Linden, Karl G; Drewes, Jörg E; Hübner, Uwe

2018-03-22

This study provides an overview of established processes as well as recent progress in emerging technologies for advanced oxidation processes (AOPs). In addition to a discussion of major reaction mechanisms and formation of by-products, data on energy efficiency were collected in an extensive analysis of studies reported in the peer-reviewed literature enabling a critical comparison of various established and emerging AOPs based on electrical energy per order (E EO ) values. Despite strong variations within reviewed E EO values, significant differences could be observed between three groups of AOPs: (1) O 3 (often considered as AOP-like process), O 3 /H 2 O 2 , O 3 /UV, UV/H 2 O 2 , UV/persulfate, UV/chlorine, and electron beam represent median E EO values of <1 kWh/m 3 , while median energy consumption by (2) photo-Fenton, plasma, and electrolytic AOPs were significantly higher (E EO values in the range of 1-100 kWh/m 3 ). (3) UV-based photocatalysis, ultrasound, and microwave-based AOPs are characterized by median values of >100 kWh/m 3 and were therefore considered as not (yet) energy efficient AOPs. Specific evaluation of 147 data points for the UV/H 2 O 2 process revealed strong effects of operational conditions on reported E EO values. Besides water type and quality, a major influence was observed for process capacity (lab-vs. pilot-vs. full-scale applications) and, in case of UV-based processes, of the lamp type. However, due to the contribution of other factors, correlation of E EO values with specific water quality parameters such as UV absorbance and dissolved organic carbon were not substantial. Also, correlations between E EO and compound reactivity with OH-radicals were not significant (photolytically active compounds were not considered). Based on these findings, recommendations regarding the use of the E EO concept, including the upscaling of laboratory results, were derived. Copyright © 2018 Elsevier Ltd. All rights reserved.

Superprotonic conduction through one-dimensional ordered alkali metal ion chains in a lanthanide-organic framework

DOE PAGES

Wang, Xia; Wang, Yanlong; Silver, Mark A.; ...

2018-01-01

An ultrahigh proton conductivity of 2.91 × 10 −2 S cm −1 and an ultralow activation energy of 0.10 eV were observed in an anionic lanthanide-organic framework. Both values approach the records for proton-conducting MOF materials.

10 CFR 1042.120 - Transfers of property.

Code of Federal Regulations, 2010 CFR

2010-01-01

... DEPARTMENT OF ENERGY (GENERAL PROVISIONS) NONDISCRIMINATION ON THE BASIS OF SEX IN EDUCATION PROGRAMS OR... assistance to a transferee that operates any education program or activity, and the Federal share of the fair market value of the property is not upon such sale or transfer properly accounted for to the Federal...

Health and Fitness.

ERIC Educational Resources Information Center

Astrand, Per Olaf

The need for physical activity to maintain good health is emphasized in this book. Regular exercise and a balanced diet are regarded as being of prime importance. The nutritional and caloric values of various diets are discussed in relation to their energy producing potential as well as their effect on body weight. Photographs, charts, and line…

Which indicators for measuring the daily physical activity? An overview on the challenges and technology limits for Telehealth applications.

PubMed

Tagliente, Irene; Solvoll, Terje; Trieste, Leopoldo; De Cecco, Carlo N; Murgia, Fabrizio; Bella, Sergio

2016-09-14

Obesity is one of the biggest drivers of preventable chronic diseases and healthcare costs in Worldwide. Different prevention activities are suggested. By monitoring daily energy expenditure (EE) could be possible make personalized diets and programming physical activity. In this, physical inactivity is one of the most important public health problems. Some studies refer the effort of the international community in promoting physical activities. Physical activity can be promoted only by increasing citizens' empowerment on taking care of their health, and it passes from the improving of individual information. Technology can offer solutions and metrics for monitoring and measuring daily activity by interacting with individuals, sharing information and feedbacks. In this study we review indicators of total energy expenditure and weaknesses of available devices in assessing these parameters. Literature review and technology testing EuNetHta core model. For the clinical aspects, it is fundamental to take into account all the factor that can influence the personal energy expenditure as: heart rate, blood pressure and thermoregulation (influenced by the body temperature). In this study we focused the attention on the importance of tools to encourage the physical activity. We made an analysis of the factor that can influence the right analysis of energy expenditure and at the same time the energy regime. A punctual monitoring of the exercise regime could be helpful in Telemedicine application as Telemonitorig. More study are needed to value the impact of physical activity tracker in Telemonitorig protocols. On the assessment of the energy expenditure, critical issues are related to the physiological data acquisition. Sensors connected with mobile devices could be important tools for disease prevention and interventions affecting health behaviors. New devices applications are potential useful for telemedicine assistance, but security of data and the related communication protocol limits should be taking into account.

Randomness fault detection system

NASA Technical Reports Server (NTRS)

Russell, B. Don (Inventor); Aucoin, B. Michael (Inventor); Benner, Carl L. (Inventor)

1996-01-01

A method and apparatus are provided for detecting a fault on a power line carrying a line parameter such as a load current. The apparatus monitors and analyzes the load current to obtain an energy value. The energy value is compared to a threshold value stored in a buffer. If the energy value is greater than the threshold value a counter is incremented. If the energy value is greater than a high value threshold or less than a low value threshold then a second counter is incremented. If the difference between two subsequent energy values is greater than a constant then a third counter is incremented. A fault signal is issued if the counter is greater than a counter limit value and either the second counter is greater than a second limit value or the third counter is greater than a third limit value.

Solar thermal technologies - Potential benefits to U.S. utilities and industry

NASA Technical Reports Server (NTRS)

Terasawa, K. L.; Gates, W. R.

1983-01-01

Solar energy systems were investigated which complement nuclear and coal technologies as a means of reducing the U.S. dependence on imported petroleum. Solar Thermal Energy Systems (STES) represents an important category of solar energy technologies. STES can be utilized in a broad range of applications servicing a variety of economic sectors, and they can be deployed in both near-term and long-term markets. The net present value of the energy cost savings attributable to electric utility and IPH applications of STES were estimated for a variety of future energy cost scenarios and levels of R&D success. This analysis indicated that the expected net benefits of developing an STES option are significantly greater than the expected costs of completing the required R&D. In addition, transportable fuels and chemical feedstocks represent a substantial future potential market for STES. Due to the basic nature of this R&D activity, however, it is currently impossible to estimate the value of STES in these markets. Despite this fact, private investment in STES R&D is not anticipated due to the high level of uncertainty characterizing the expected payoffs. Previously announced in STAR as N83-10547

Magnetic-field-driven electron transport in ferromagnetic/ insulator/semiconductor hybrid structures

NASA Astrophysics Data System (ADS)

Volkov, N. V.; Tarasov, A. S.; Rautskii, M. V.; Lukyanenko, A. V.; Varnakov, S. N.; Ovchinnikov, S. G.

2017-10-01

Extremely large magnetotransport phenomena were found in the simple devices fabricated on base of the Me/SiO2/p-Si hybrid structures (where Me are Mn and Fe). These effects include gigantic magnetoimpedance (MI), dc magnetoresistance (MR) and the lateral magneto-photo-voltaic effect (LMPE). The MI and MR values exceed 106% in magnetic field about 0.2 T for Mn/SiO2/p-Si Schottky diode. LMPE observed in Fe/SiO2/p-Si lateral device reaches the value of 104% in a field of 1 T. We believe that in case with the Schottky diode MR and MI effects are originate from magnetic field influence on impact ionization process by two different ways. First, the trajectory of the electron is deflected by a magnetic field, which suppresses acquisition of kinetic energy and therefore impact ionization. Second, the magnetic field gives rise to shift of the acceptor energy levels in silicon to a higher energy. As a result, the activation energy for impact ionization significantly increases and consequently threshold voltage rises. Moreover, the second mechanism (acceptor level energy shifting in magnetic field) can be responsible for giant LMPE.

Reinforcement learning or active inference?

PubMed

Friston, Karl J; Daunizeau, Jean; Kiebel, Stefan J

2009-07-29

This paper questions the need for reinforcement learning or control theory when optimising behaviour. We show that it is fairly simple to teach an agent complicated and adaptive behaviours using a free-energy formulation of perception. In this formulation, agents adjust their internal states and sampling of the environment to minimize their free-energy. Such agents learn causal structure in the environment and sample it in an adaptive and self-supervised fashion. This results in behavioural policies that reproduce those optimised by reinforcement learning and dynamic programming. Critically, we do not need to invoke the notion of reward, value or utility. We illustrate these points by solving a benchmark problem in dynamic programming; namely the mountain-car problem, using active perception or inference under the free-energy principle. The ensuing proof-of-concept may be important because the free-energy formulation furnishes a unified account of both action and perception and may speak to a reappraisal of the role of dopamine in the brain.

Effect of different cooking methods on nutritional value and antioxidant activity of cultivated mushrooms.

PubMed

Roncero-Ramos, Irene; Mendiola-Lanao, Mónica; Pérez-Clavijo, Margarita; Delgado-Andrade, Cristina

2017-05-01

Influence of culinary treatments (boiling, microwaving, grilling, and deep frying) on proximate composition and antioxidant capacity of cultivated mushrooms (Agaricus bisporus, Lentinula edodes, Pleurotus ostreatus, and Pleurotus eryngii) was studied. Proximate composition was affected by the cooking method and the mushrooms species. Frying induced more severe losses in protein, ash, and carbohydrates content but increased the fat and energy. Boiling improved the total glucans content by enhancing the β-glucans fraction. A significant decrease was detected in the antioxidant activity especially after boiling and frying, while grilled and microwaved mushrooms reached higher values of antioxidant activity. Maillard reaction products could be partially responsible, as supported by the absorbance values measured at 420 nm. Since cooking techniques clearly influence the nutritional attributes of mushrooms, the proper selection of treatments is a key factor to prevent/reduce nutritional losses. Microwaving and grilling were established as the best processes to maintain the nutritional profile of mushrooms.

Real-Time CME Forecasting Using HMI Active-Region Magnetograms and Flare History

NASA Technical Reports Server (NTRS)

Falconer, David; Moore, Ron; Barghouty, Abdulnasser F.; Khazanov, Igor

2011-01-01

We have recently developed a method of predicting an active region s probability of producing a CME, an X-class Flare, an M-class Flare, or a Solar Energetic Particle Event from a free-energy proxy measured from SOHO/MDI line-of-sight magnetograms. This year we have added three major improvements to our forecast tool: 1) Transition from MDI magnetogram to SDO/HMI magnetogram allowing us near-real-time forecasts, 2) Automation of acquisition and measurement of HMI magnetograms giving us near-real-time forecasts (no older than 2 hours), and 3) Determination of how to improve forecast by using the active region s previous flare history in combination with its free-energy proxy. HMI was turned on in May 2010 and MDI was turned off in April 2011. Using the overlap period, we have calibrated HMI to yield what MDI would measure. This is important since the value of the free-energy proxy used for our forecast is resolution dependent, and the forecasts are made from results of a 1996-2004 database of MDI observations. With near-real-time magnetograms from HMI, near-real-time forecasts are now possible. We have augmented the code so that it continually acquires and measures new magnetograms as they become available online, and updates the whole-sun forecast from the coming day. The next planned improvement is to use an active region s previous flare history, in conjunction with its free-energy proxy, to forecast the active region s event rate. It has long been known that active regions that have produced flares in the past are likely to produce flares in the future, and that active regions that are nonpotential (have large free-energy) are more likely to produce flares in the future. This year we have determined that persistence of flaring is not just a reflection of an active region s free energy. In other words, after controlling for free energy, we have found that active regions that have flared recently are more likely to flare in the future.

Redox-Active Hydrogel Polymer Electrolytes with Different pH Values for Enhancing the Energy Density of the Hybrid Solid-State Supercapacitor.

PubMed

Tang, Xiaohui; Lui, Yu Hui; Merhi, Abdul Rahman; Chen, Bolin; Ding, Shaowei; Zhang, Bowei; Hu, Shan

2017-12-27

To enhance the energy density of solid-state supercapacitors, a novel solid-state cell, made of redox-active poly(vinyl alcohol) (PVA) hydrogel electrolytes and functionalized carbon nanotube-coated cellulose paper electrodes, was investigated in this work. Briefly, acidic PVA-[BMIM]Cl-lactic acid-LiBr and neutral PVA-[BMIM]Cl-sodium acetate-LiBr hydrogel polymer electrolytes are used as catholyte and anolyte, respectively. The acidic condition of the catholyte contributes to suppression of the undesired irreversible reaction of Br - and extension of the oxygen evolution reaction potential to a higher value than that of the redox potential of Br - /Br 3 - reaction. The observed Br - /Br 3 - redox activity at the cathode contributes to enhance the cathode capacitance. The neutral condition of the anolyte helps extend the operating voltage window of the supercapacitor by introducing hydrogen evolution reaction overpotential to the anode. The electrosorption of nascent H on the negative electrode also increases the anode capacitance. As a result, the prepared solid-state hybrid supercapacitor shows a broad voltage window of 1.6 V, with a high Coulombic efficiency of 97.6% and the highest energy density of 16.3 Wh/kg with power density of 932.6 W/kg at 2 A/g obtained. After 10 000 cycles of galvanostatic charge and discharge tests at the current density of 10 A/g, it exhibits great cyclic stability with 93.4% retention of the initial capacitance. In addition, a robust capacitive performance can also be observed from the solid-state supercapacitor at different bending angles, indicating its great potential as a flexible energy storage device.

Reliability of vapor-grown planar In/sub 0. 53/Ga/sub 0. 47/As/InP p-i-n photodiodes with very high failure activation energy

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

Forrest, S.R.; Ban, V.S.; Gasparian, G.

1988-05-01

The authors measured the mean time to failure (MTTF) for a statistically significant population of planar In/sub 0.53/Ga/sub 0.47/As/InP heterostructure p-i-n photodetectors at several elevated temperatures. The probability for failure is fit to a log-normal distribution, with the result that the width of the failure distribution is sigma = 0.55 +- 0.2, and is roughly independent of temperature. From the temperature dependence of the MTFF data, they find that the failure mechanism is thermally activated, with an activation energy of 1.5 +- 0.2 eV measured in the temperature range of 170 - 250/sup 0/C. This extrapolates to a MTTF ofmore » less than 0.1 failure in 10/sup 9/ h (or < 0.1 FIT) at 70/sup 0/C, indicating that such devices are useful for systems requiring extremely high reliable components, even if operated at elevated temperatures for significant time periods. To the authors' knowledge, this activation energy is the highest value reported for In/sub 0.53/Ga/sub 0.47/As/InP photodetectors, and is significantly higher than the energies of -- 0.85 eV often suspected to these devices.« less

Capacity value of energy storage considering control strategies.

PubMed

Shi, Nian; Luo, Yi

2017-01-01

In power systems, energy storage effectively improves the reliability of the system and smooths out the fluctuations of intermittent energy. However, the installed capacity value of energy storage cannot effectively measure the contribution of energy storage to the generator adequacy of power systems. To achieve a variety of purposes, several control strategies may be utilized in energy storage systems. The purpose of this paper is to study the influence of different energy storage control strategies on the generation adequacy. This paper presents the capacity value of energy storage to quantitatively estimate the contribution of energy storage on the generation adequacy. Four different control strategies are considered in the experimental method to study the capacity value of energy storage. Finally, the analysis of the influence factors on the capacity value under different control strategies is given.

Ionic liquid mediated synthesis of mono- and bis-spirooxindole-hexahydropyrrolidines as cholinesterase inhibitors and their molecular docking studies.

PubMed

Kia, Yalda; Osman, Hasnah; Kumar, Raju Suresh; Basiri, Alireza; Murugaiyah, Vikneswaran

2014-02-15

One pot, three-component reaction of 1-acryloyl-3,5-bisarylmethylidenepiperidin-4-ones with isatin and sarcosine in molar ratios of 1:1:1 and 1:2:2 furnished to mono- and bis-spiropyrrolidine heterocyclic hybrids comprising functionalized piperidine, pyrrolidine and oxindole structural motifs. Both mono and bis-spiropyrrolidines displayed good inhibitory activity against acetylcholinesterase (AChE) with IC₅₀ values of 2.36-9.43 μM. For butyrylcholinesterase (BChE), mono-cycloadducts in series 8 with IC₅₀ values of lower than 10 μM displayed better inhibitory activities than their bis-cycloadduct analogs in series 9 with IC₅₀ values of 7.44-19.12 μM. The cycloadducts 9j and 8e were found to be the most potent AChE and BChE inhibitors with IC₅₀ values of 2.35 and 3.21 μM, respectively. Compound 9j was found to be competitive inhibitor of AChE while compound 8e was a mixed-mode inhibitor of BChE with calculated Ki values of 2.01 and 6.76 μM, respectively. Molecular docking on Torpedo californica AChE and human BChE showed good correlation between IC₅₀ values and free binding energy values of the synthesized compounds docked into the active site of the enzymes. Copyright © 2014 Elsevier Ltd. All rights reserved.

BioCO2 - a multidisciplinary, biological approach using solar energy to capture CO2 while producing H2 and high value products.

PubMed

Skjånes, Kari; Lindblad, Peter; Muller, Jiri

2007-10-01

Many areas of algae technology have developed over the last decades, and there is an established market for products derived from algae, dominated by health food and aquaculture. In addition, the interest for active biomolecules from algae is increasing rapidly. The need for CO(2) management, in particular capture and storage is currently an important technological, economical and global political issue and will continue to be so until alternative energy sources and energy carriers diminish the need for fossil fuels. This review summarizes in an integrated manner different technologies for use of algae, demonstrating the possibility of combining different areas of algae technology to capture CO(2) and using the obtained algal biomass for various industrial applications thus bringing added value to the capturing and storage processes. Furthermore, we emphasize the use of algae in a novel biological process which produces H(2) directly from solar energy in contrast to the conventional CO(2) neutral biological methods. This biological process is a part of the proposed integrated CO(2) management scheme.

Discovery of HIV Type 1 Aspartic Protease Hit Compounds through Combined Computational Approaches.

PubMed

Xanthopoulos, Dimitrios; Kritsi, Eftichia; Supuran, Claudiu T; Papadopoulos, Manthos G; Leonis, Georgios; Zoumpoulakis, Panagiotis

2016-08-05

A combination of computational techniques and inhibition assay experiments was employed to identify hit compounds from commercial libraries with enhanced inhibitory potency against HIV type 1 aspartic protease (HIV PR). Extensive virtual screening with the aid of reliable pharmacophore models yielded five candidate protease inhibitors. Subsequent molecular dynamics and molecular mechanics Poisson-Boltzmann surface area free-energy calculations for the five ligand-HIV PR complexes suggested a high stability of the systems through hydrogen-bond interactions between the ligands and the protease's flaps (Ile50/50'), as well as interactions with residues of the active site (Asp25/25'/29/29'/30/30'). Binding-energy calculations for the three most promising compounds yielded values between -5 and -10 kcal mol(-1) and suggested that van der Waals interactions contribute most favorably to the total energy. The predicted binding-energy values were verified by in vitro inhibition assays, which showed promising results in the high nanomolar range. These results provide structural considerations that may guide further hit-to-lead optimization toward improved anti-HIV drugs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Gallium diffusion in zinc oxide via the paired dopant-vacancy mechanism

NASA Astrophysics Data System (ADS)

Sky, T. N.; Johansen, K. M.; Riise, H. N.; Svensson, B. G.; Vines, L.

2018-02-01

Isochronal and isothermal diffusion experiments of gallium (Ga) in zinc oxide (ZnO) have been performed in the temperature range of 900-1050 °C. The samples used consisted of a sputter-deposited and highly Ga-doped ZnO film at the surface of a single-crystal bulk material. We use a novel reaction diffusion (RD) approach to demonstrate that the diffusion behavior of Ga in ZnO is consistent with zinc vacancy (VZn) mediation via the formation and dissociation of GaZnVZn complexes. In the RD modeling, experimental diffusion data are fitted utilizing recent density-functional-theory estimates of the VZn formation energy and the binding energy of GaZnVZn. From the RD modeling, a migration energy of 2.3 eV is deduced for GaZnVZn, and a total/effective activation energy of 3.0 eV is obtained for the Ga diffusion. Furthermore, and for comparison, employing the so-called Fair model, a total/effective activation energy of 2.7 eV is obtained for the Ga diffusion, reasonably close to the total value extracted from the RD-modeling.

Energy balance in olive oil farms: comparison of organic and conventional farming systems.

NASA Astrophysics Data System (ADS)

Moreno, Marta M.; Meco, Ramón; Moreno, Carmen

2013-04-01

The viability of an agricultural production system not only depends on the crop yields, but especially on the efficient use of available resources. However, the current agricultural systems depend heavily on non-renewable energy consumption in the form of fertilizers, fossil fuels, pesticides and machinery. In developed countries, the economic profitability of different productive systems is dependent on the granting of subsidies of diverse origin that affect both production factors (or inputs) and the final product (or output). Leaving such external aids, energy balance analysis reveals the real and most efficient form of management for each agroclimatic region, and is also directly related to the economic activity and the environmental state. In this work we compare the energy balance resulting from organic and conventional olive oil farms under the semi-arid conditions of Central Spain. The results indicate that the mean energy supplied to the organic farms was sensitively lower (about 30%) in comparison with the conventional management, and these differences were more pronounced for the biggest farms (> 15 ha). Mean energy outputs were about 20% lower in the organic system, although organic small farms (< 15 ha) resulted more productive than the conventional small ones. However, these lower outputs were compensated by the major market value obtained from the organic products. Chemical fertilizers and pesticides reached about 60% of the total energy inputs in conventional farming; in the organic farms, however, this ratio scarcely reached 25%. Human labor item only represented a very small amount of the total energy input in both cases (less than 1%). As conclusions, both management systems were efficient from an energy point of view. The value of the organic production should be focused on the environmental benefits it provides, which are not usually considered in the conventional management on not valuing the damage it produces to the environment. Organic farming would improve the energy efficiency in these environmental conditions, offering a sustainable production with minimal inputs.

Mass transfer kinetics during deep fat frying of wheat starch and gluten based snacks

NASA Astrophysics Data System (ADS)

Sobukola, O. P.; Bouchon, P.

2014-06-01

Mass transfer (moisture loss and oil uptake) kinetics during deep fat frying of wheat starch and gluten based snacks was investigated. Both followed a modified first order reaction. Activation energies, z-value, and highest values of D and k for moisture loss and oil uptake were 28.608 kJ/mol, 129.88 °C, 490 and 0.0080 s-1; and 60.398 kJ/mol, 61.79 °C, 1,354.71 and 0.0052 s-1, respectively.

Energy cost of exergaming: a comparison of the energy cost of 6 forms of exergaming.

PubMed

Bailey, Bruce W; McInnis, Kyle

2011-07-01

To determine the relative effect of interactive digital exercise that features player movement (ie, exergames) on energy expenditure among children of various body mass indexes (BMIs; calculated as weight in kilograms divided by height in meters squared). Comparison study. GoKids Boston, a youth fitness research and training center located at University of Massachusetts, Boston. Thirty-nine boys and girls (mean [SD] age, 11.5 [2.0] years) recruited from local schools and after-school programs. Six forms of exergaming as well as treadmill walking. In addition to treadmill walking at 3 miles per hour (to convert miles to kilometers, multiply by 1.6), energy expenditure of the following exergames were examined: Dance Dance Revolution, LightSpace (Bug Invasion), Nintendo Wii (Boxing), Cybex Trazer (Goalie Wars), Sportwall, and Xavix (J-Mat). Energy expenditure was measured using the CosMed K4B2 portable metabolic cart. All forms of interactive gaming evaluated in our study increased energy expenditure above rest, with no between-group differences among normal (BMI < 85th percentile) and "at-risk" or overweight (BMI ≥ 85th percentile) children (P ≥ .05). Walking at 3 miles per hour resulted in a mean (SD) metabolic equivalent task value of 4.9 (0.7), whereas the intensity of exergaming resulted in mean (SD) metabolic equivalent task values of 4.2 (1.6) for Wii, 5.4 (1.8) for Dance Dance Revolution, 6.4 (1.6) for LightSpace, 7.0 (1.8) for Xavix, 5.9 (1.5) for Cybex Trazer, and 7.1 (1.7) for Sportwall. Enjoyment of the games was generally high but was highest for children with BMIs in the highest percentiles. All games used in our study elevated energy expenditure to moderate or vigorous intensity. Exergaming has the potential to increase physical activity and have a favorable influence on energy balance, and may be a viable alternative to traditional fitness activities for children of various BMI levels.

TRANSITING THE SUN. II. THE IMPACT OF STELLAR ACTIVITY ON Lyα TRANSITS

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

Llama, J.; Shkolnik, E. L., E-mail: joe.llama@lowell.edu

High-energy observations of the Sun provide an opportunity to test the limits of our ability to accurately measure the properties of transiting exoplanets in the presence of stellar activity. Here we insert the transit of a hot Jupiter into continuous disk integrated data of the Sun in Lyα from NASA’s Solar Dynamics Observatory/EVE instrument to assess the impact of stellar activity on the measured planet-to-star radius ratio (R{sub p}/R{sub ⋆}). In 75% of our simulated light curves, we measure the correct radius ratio; however, incorrect values can be measured if there is significant short-term variability in the light curve. Themore » maximum measured value of R{sub p}/R{sub ⋆} is 50% larger than the input value, which is much smaller than the large Lyα transit depths that have been reported in the literature, suggesting that for stars with activity levels comparable to the Sun, stellar activity alone cannot account for these deep transits. We ran simulations without a transit and found that stellar activity cannot mimic the Lyα transit of 55 Cancari b, strengthening the conclusion that this planet has a partially transiting exopshere. We were able to compare our simulations to more active stars by artificially increasing the variability in the Solar Lyα light curve. In the higher variability data, the largest value of R{sub p}/R{sub ⋆} we measured is <3× the input value, which again is not large enough to reproduce the Lyα transit depth reported for the more active stars HD 189733 and GJ 436, supporting the interpretation that these planets have extended atmospheres and possible cometary tails.« less

Energy expenditure in caving.

PubMed

Antoni, Giorgia; Marini, Elisabetta; Curreli, Nicoletta; Tuveri, Valerio; Comandini, Ornella; Cabras, Stefano; Gabba, Silvia; Madeddu, Clelia; Crisafulli, Antonio; Rinaldi, Andrea C

2017-01-01

The aim of this study was to determine the energy expenditure of a group of cavers of both genders and different ages and experience during a 10 hour subterranean exploration, using portable metabolimeters. The impact of caving activity on body composition and hydration were also assessed through bioelectrical impedance, and nutritional habits of cavers surveyed. During cave activity, measured total energy expenditure (TEE) was in the range 225-287 kcal/h for women-men (MET = 4.1), respectively; subjects had an energy intake from food in the range 1000-1200 kcal, thus inadequate to restore lost calories. Bayesian statistical analysis estimated the effect of predictive variables on TEE, revealing that experienced subjects had a 5% lower TEE than the less skilled ones and that women required a comparatively larger energy expenditure than men to perform the same task. BIVA (bioelectrical impedance vector analysis) showed that subjects were within the range of normal hydration before and after cave activity, but bioelectrical changes indicated a reduction of extracellular water in men, which might result in hypo-osmolal dehydration in the case of prolonged underground exercise. All these facts should be considered when planning cave explorations, preparing training programs for subjects practising caving, and optimizing a diet for cavers. Further, information gathered through this study could be of value to reduce accidents in caves related to increase in fatigue.

Dielectric relaxation of alkyl chains in graphite oxide and n-alkylammonium halides

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

Ai, Xiaoqian; Tian, Yuchen; Gu, Min, E-mail: mgu@nju.edu.cn

2016-05-15

The dynamic of n-alkylammonium halides and n-alkylammonium cations (n = 12, 14, 16, 18) intercalated in graphite oxide (GO) have been investigated with complex impedance spectroscopy. X-ray diffraction, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, elemental analysis and thermogravimetry served to characterize the materials. The intercalated alkylammonium cations distributes as monolayers (when n = 12, 14 or 16) or bilayers (when n = 18), with their long axis parallel to GO layers, and with cations of headgroups bonded ionically to C-O{sup -} groups of GO; backbones of the confined molecules remain free. All halides and intercalation compounds suffer dielectric loss atmore » low temperature. Arrhenius plots of the thermal dependence of the loss peaks, which are asymmetric, produce apparent activation energies that rise with increasing n. Ngai’s correlated-state model helps to correct for effects of dipole-dipole interaction, leading to virtually identical values for actual activation energy of 110 meV ± 5%; the values are also almost the same as the barrier energy for internal rotation in the alkyl macromolecule. We conclude that the relaxation of the alkylammonium cations arises not from C{sub 3} reorientation of the CH{sub 3} at its headgroup, but from small-angle wobbling around its major axis, an intrinsic motion.« less

The COOLER Code: A Novel Analytical Approach to Calculate Subcellular Energy Deposition by Internal Electron Emitters.

PubMed

Siragusa, Mattia; Baiocco, Giorgio; Fredericia, Pil M; Friedland, Werner; Groesser, Torsten; Ottolenghi, Andrea; Jensen, Mikael

2017-08-01

COmputation Of Local Electron Release (COOLER), a software program has been designed for dosimetry assessment at the cellular/subcellular scale, with a given distribution of administered low-energy electron-emitting radionuclides in cellular compartments, which remains a critical step in risk/benefit analysis for advancements in internal radiotherapy. The software is intended to overcome the main limitations of the medical internal radiation dose (MIRD) formalism for calculations of cellular S-values (i.e., dose to a target region in the cell per decay in a given source region), namely, the use of the continuous slowing down approximation (CSDA) and the assumption of a spherical cell geometry. To this aim, we developed an analytical approach, entrusted to a MATLAB-based program, using as input simulated data for electron spatial energy deposition directly derived from full Monte Carlo track structure calculations with PARTRAC. Results from PARTRAC calculations on electron range, stopping power and residual energy versus traveled distance curves are presented and, when useful for implementation in COOLER, analytical fit functions are given. Example configurations for cells in different culture conditions (V79 cells in suspension or adherent culture) with realistic geometrical parameters are implemented for use in the tool. Finally, cellular S-value predictions by the newly developed code are presented for different cellular geometries and activity distributions (uniform activity in the nucleus, in the entire cell or on the cell surface), validated against full Monte Carlo calculations with PARTRAC, and compared to MIRD standards, as well as results based on different track structure calculations (Geant4-DNA). The largest discrepancies between COOLER and MIRD predictions were generally found for electrons between 25 and 30 keV, where the magnitude of disagreement in S-values can vary from 50 to 100%, depending on the activity distribution. In calculations for activity distribution on the cell surface, MIRD predictions appeared to fail the most. The proposed method is suitable for Auger-cascade electrons, but can be extended to any energy of interest and to beta spectra; as an example, the 3 H case is also discussed. COOLER is intended to be accessible to everyone (preclinical and clinical researchers included), and may provide important information for the selection of radionuclides, the interpretation of radiobiological or preclinical results, and the general establishment of doses in any scenario, e.g., with cultured cells in the laboratory or with therapeutic or diagnostic applications. The software will be made available for download from the DTU-Nutech website: http://www.nutech.dtu.dk/ .

Energy concern list. [List of 22,900 names of persons, businesses, companies, corporations, etc. engaged in energy-related activities

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

Not Available

1978-03-01

Subsection 603(a) of the Department of Energy Organization Act (P.L. 95-91, August 4, 1977) requires non-exempt employees to disclose the amount and source of income received from energy concerns (as defined in subsection 602(b) of the Act) by themselves, their spouses, or dependents and the identity and value of interests knowingly held in such concerns. In addition, supervisory employees (as defined in subsection 601(a) of the Act) are prohibited by subsection 601(a) of the Act from knowingly receiving compensation from or holding any official relation with any energy concern, or owning stock or bonds of any energy concern, or havingmore » any pecuniary interest therein. Subsection 601(c)(1) of the DOE Organization Act requires that a list of entities determined to be energy concerns be prepared and periodically published. This listing was prepared and is published to comply with that provision of law. The approximately 22,900 names appearing in this list are persons, businesses, companies, corporations and other entities, engaged in energy related activities, as described in section 601(b) of the DOE Organization Act. This list is based on information available as of February 24, 1978.« less

Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

PubMed

Toure, Oumar; Dussap, Claude-Gilles

2016-08-01

Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures. Copyright © 2016 Elsevier Ltd. All rights reserved.

Selling wind: Lessons in green niche marketing

NASA Astrophysics Data System (ADS)

Worden, Gregory Edward

Concern about global warming, energy independence, and threats to oil supply have increased attention on wind and other forms of renewable energy. Yet after more than twenty years, the wind industry remains dependent on government interventions. This research examined the potential of renewable energy credits (RECs) to help wind energy become profitable. Messages used to promote wind and solar energy RECs were compared with those for sustainable building materials. Findings confirm a still immature approach to marketing and sales. None of those interviewed either recognized the value of or had taken action to ensure customer retention nor recognized the role socially conscious and active consumers might play in promoting and helping develop the industry. Recommended actions include continuing research on effective marketing strategies and development of a coordinated industry message.

Reference standards for body fat measures using GE dual energy x-ray absorptiometry in Caucasian adults.

PubMed

Imboden, Mary T; Welch, Whitney A; Swartz, Ann M; Montoye, Alexander H K; Finch, Holmes W; Harber, Matthew P; Kaminsky, Leonard A

2017-01-01

Dual energy x-ray absorptiometry (DXA) is an established technique for the measurement of body composition. Reference values for these variables, particularly those related to fat mass, are necessary for interpretation and accurate classification of those at risk for obesity-related health complications and in need of lifestyle modifications (diet, physical activity, etc.). Currently, there are no reference values available for GE-Healthcare DXA systems and it is known that whole-body and regional fat mass measures differ by DXA manufacturer. To develop reference values by age and sex for DXA-derived fat mass measurements with GE-Healthcare systems. A de-identified sample of 3,327 participants (2,076 women, 1,251 men) was obtained from Ball State University's Clinical Exercise Physiology Laboratory and University of Wisconsin-Milwaukee's Physical Activity & Health Research Laboratory. All scans were completed using a GE Lunar Prodigy or iDXA and data reported included percent body fat (%BF), fat mass index (FMI), and ratios of android-to-gynoid (A/G), trunk/limb, and trunk/leg fat measurements. Percentiles were calculated and a factorial ANOVA was used to determine differences in the mean values for each variable between age and sex. Normative reference values for fat mass variables from DXA measurements obtained from GE-Healthcare DXA systems are presented as percentiles for both women and men in 10-year age groups. Women had higher (p<0.01) mean %BF and FMI than men, whereas men had higher (p<0.01) mean ratios of A/G, trunk/limb, and trunk/leg fat measurements than women. These reference values provide clinicians and researchers with a resource for interpretation of DXA-derived fat mass measurements specific to use with GE-Healthcare DXA systems.

New definition of complexity for self-gravitating fluid distributions: The spherically symmetric, static case

NASA Astrophysics Data System (ADS)

Herrera, L.

2018-02-01

We put forward a new definition of complexity, for static and spherically symmetric self-gravitating systems, based on a quantity, hereafter referred to as complexity factor, that appears in the orthogonal splitting of the Riemann tensor, in the context of general relativity. We start by assuming that the homogeneous (in the energy density) fluid, with isotropic pressure is endowed with minimal complexity. For this kind of fluid distribution, the value of complexity factor is zero. So, the rationale behind our proposal for the definition of complexity factor stems from the fact that it measures the departure, in the value of the active gravitational mass (Tolman mass), with respect to its value for a zero complexity system. Such departure is produced by a specific combination of energy density inhomogeneity and pressure anisotropy. Thus, zero complexity factor may also be found in self-gravitating systems with inhomogeneous energy density and anisotropic pressure, provided the effects of these two factors, on the complexity factor, cancel each other. Some exact interior solutions to the Einstein equations satisfying the zero complexity criterium are found, and prospective applications of this newly defined concept, to the study of the structure and evolution of compact objects, are discussed.

Effects of Gymnastics Activities on Bone Accrual during Growth: A Systematic Review.

PubMed

Jürimäe, Jaak; Gruodyte-Raciene, Rita; Baxter-Jones, Adam D G

2018-06-01

The amount of bone gained during childhood and adolescence impacts greatly on lifetime skeletal health. The purpose of this review is to summarize current evidence of the effects of gymnastics activities on bone mineral accrual during growth and to describe possible factors that influence bone mineral gains. The PubMed and SportDiscus databases were searched, and a total of 24 articles met the selection criteria and were included in this review. Artistic and rhythmic gymnasts presented higher bone mineral density and content values compared to untrained controls, despite possible negative effects associated with hormonal levels, dietary restrictions and body fat. The results suggest that gymnasts had similar bone turnover values compared to untrained controls. High-intensity mechanical loading of gymnastics activity appears to increase bone development and counterbalance negative effects, such as later pubertal development, lower body fat mass and lower hormone levels. In conclusion, gymnasts present higher bone mineral values in comparison with untrained controls. The osteogenic effect of gymnastics athletic activity has a positive influence on bone mineral accrual and overcomes the possible negative influence of high athletic activity that may cause negative energy balance and low body fat mass which are associated with lower bone accrual.

Molecular rationale delineating the role of lycopene as a potent HMG-CoA reductase inhibitor: in vitro and in silico study.

PubMed

Alvi, Sahir Sultan; Iqbal, Danish; Ahmad, Saheem; Khan, M Salman

2016-09-01

This study initially aimed to depict the molecular rationale evolving the role of lycopene in inhibiting the enzymatic activity of β-hydroxy-β-methylglutaryl-CoA (HMG-CoA) reductase via in vitro and in silico analysis. Our results illustrated that lycopene exhibited strong HMG-CoA reductase inhibitory activity (IC50 value of 36 ng/ml) quite better than pravastatin (IC50 = 42 ng/ml) and strong DPPH free radical scavenging activity (IC50 value = 4.57 ± 0.23 μg/ml) as compared to ascorbic acid (IC50 value = 9.82 ± 0.42 μg/ml). Moreover, the Ki value of lycopene (36 ng/ml) depicted via Dixon plot was well concurred with an IC50 value of 36 ± 1.8 ng/ml. Moreover, molecular informatics study showed that lycopene exhibited binding energy of -5.62 kcal/mol indicating high affinity for HMG-CoA reductase than HMG-CoA (ΔG: -5.34 kcal/mol). Thus, in silico data clearly demonstrate and support the in vitro results that lycopene competitively inhibit HMG-CoA reductase activity by binding at the hydrophobic portion of HMG-CoA reductase.

Evaluation of health-related physical fitness parameters and association analysis with depression, anxiety, and quality of life in patients with fibromyalgia.

PubMed

Sener, Umit; Ucok, Kagan; Ulasli, Alper M; Genc, Abdurrahman; Karabacak, Hatice; Coban, Necip F; Simsek, Hasan; Cevik, Halime

2016-08-01

The purpose of this study was to investigate the physical fitness parameters (maximal aerobic capacity, muscle strength and flexibility), daily physical activity, resting metabolic rate (RMR), pulmonary function tests (PFTs), body composition, depression, anxiety and health-related quality of life (HRQoL) changes as well as the associations among these parameters in patients with fibromyalgia and to compare them with healthy controls. Thirty-nine women with fibromyalgia and 40 controls were included in this study. Physical measurements, HRQoL questionnaire, Beck Depression Inventory (BDI) score and Beck Anxiety Inventory (BAI) score were applied to all participants. Maximal aerobic capacity, trunk flexibility, daily step numbers, total energy expenditure, RMR and PFT values were not significantly different between the patients and the controls. Fibromyalgia patients had higher daily moderate activity times, active energy expenditure values, and BDI and BAI scores, while their lower handgrip strength and back-leg strength values and Short-form health survey (SF)-36 scores were comparable to controls. Handgrip strength and back-leg strength values showed moderately positive correlations with SF-36 scores (total, physical health, mental health) and moderately negative correlations with BDI and BAI scores in patients with fibromyalgia. Our results suggested that muscle strength, HRQoL, depression and anxiety symptomatology were impaired in fibromyalgia patients compared to healthy controls. Low muscle strength is related to reduced HRQoL and increased depression and anxiety symptomatology in patients with fibromyalgia. Also we suggest that performing daily exercises, including aerobic and strength training, as part of one's lifestyle may have beneficial effects in fibromyalgia patients. © 2013 Asia Pacific League of Associations for Rheumatology and Wiley Publishing Asia Pty Ltd.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, J.R.; Otagawa, T.

1991-09-10

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level. 5 figures.

Selective chemical detection by energy modulation of sensors

DOEpatents

Stetter, Joseph R.; Otagawa, Takaaki

1991-01-01

A portable instrument for use in the field in detecting, identifying, and quantifying a component of a sampled fluid includes a sensor which chemically reacts with the component of interest or a derivative thereof, an electrical heating filament for heating the sample before it is applied to the sensor, and modulator for continuously varying the temperature of the filament (and hence the reaction rate) between two values sufficient to produce the chemical reaction. In response to this thermal modulation, the sensor produces a modulated output signal, the modulation of which is a function of the activation energy of the chemical reaction, which activation energy is specific to the particular component of interest and its concentration. Microprocessor which compares the modulated output signal with standard responses for a plurality of components to identify and quantify the particular component of interest. In particular, the concentration of the component of interest is proportional to the amplitude of the modulated output signal, while the identifying activation output energy of the chemical interaction indicative of that component is proportional to a normalized parameter equal to the peak-to-peak amplitude divided by the height of the upper peaks above a base line signal level.

Capacity value of energy storage considering control strategies

PubMed Central

Luo, Yi

2017-01-01

In power systems, energy storage effectively improves the reliability of the system and smooths out the fluctuations of intermittent energy. However, the installed capacity value of energy storage cannot effectively measure the contribution of energy storage to the generator adequacy of power systems. To achieve a variety of purposes, several control strategies may be utilized in energy storage systems. The purpose of this paper is to study the influence of different energy storage control strategies on the generation adequacy. This paper presents the capacity value of energy storage to quantitatively estimate the contribution of energy storage on the generation adequacy. Four different control strategies are considered in the experimental method to study the capacity value of energy storage. Finally, the analysis of the influence factors on the capacity value under different control strategies is given. PMID:28558027

Quantification of physical activity using the QAPACE questionnaire: A two stage cluster sample design survey of children and adolescents attending urban school.

PubMed

Barbosa, N; Sanchez, C E; Patiño, E; Lozano, B; Thalabard, J; Le Bozec, S; Rieu, M

2015-07-01

Quantification of physical activity as energy expenditure is important since youth for the prevention of chronic non communicable diseases in adulthood. It is necessary to quantify physical activity expressed in daily energy expenditure (DEE) in school children and adolescents between 8-16 years, by age, gender and socioeconomic level (SEL) in Bogotá. This is a Two Stage Cluster Survey Sample. From a universe of 4700 schools and 760000 students from three existing socioeconomic levels in Bogotá (low, medium and high). The random sample was 20 schools and 1840 students (904 boys and 936 girls). Foreshadowing desertion of participants and inconsistency in the questionnaire responses, the sample size was increased. Thus, six individuals of each gender for each of the nine age groups were selected, resulting in a total sample of 2160 individuals. Selected students filled the QAPACE questionnaire under supervision. The data was analyzed comparing means with multivariate general linear model. Fixed factors used were: gender (boys and girls), age (8 to 16 years old) and tri-strata SEL (low, medium and high); as independent variables were assessed: height, weight, leisure time, expressed in hours/day and dependent variable: daily energy expenditure DEE (kJ.kg-1.day-1): during leisure time (DEE-LT), during school time (DEE-ST), during vacation time (DEE-VT), and total mean DEE per year (DEEm-TY) RESULTS: Differences in DEE by gender, in boys, LT and all DEE, with the SEL all variables were significant; but age-SEL was only significant in DEE-VT. In girls, with the SEL all variables were significant. The Post-hoc multiple comparisons tests were significant with age using Fisher's Least Significant Difference (LSD) test in all variables. For both genders and for all SELs the values in girls had the higher value except SEL high (5-6) The boys have higher values in DEE-LT, DEE-ST, DEE-VT; except in DEEm-TY in SEL (5-6) In SEL (5-6) all DEEs for both genders are highest. For SEL (3-4) all DEEs are lowest. Children and adolescents in Bogotá have less DEE than at other latitudes. Girls have more free time but lower energy expenditure in their different activities. The socioeconomic level has influence in DEE.

Quantification of physical activity using the QAPACE Questionnaire: a two stage cluster sample design survey of children and adolescents attending urban school.

PubMed

Barbosa, Nicolas; Sanchez, Carlos E; Patino, Efrain; Lozano, Benigno; Thalabard, Jean C; LE Bozec, Serge; Rieu, Michel

2016-05-01

Quantification of physical activity as energy expenditure is important since youth for the prevention of chronic non communicable diseases in adulthood. It is necessary to quantify physical activity expressed in daily energy expenditure (DEE) in school children and adolescents between 8-16 years, by age, gender and socioeconomic level (SEL) in Bogotá. This is a Two Stage Cluster Survey Sample. From a universe of 4700 schools and 760000 students from three existing socioeconomic levels in Bogotá (low, medium and high). The random sample was 20 schools and 1840 students (904 boys and 936 girls). Foreshadowing desertion of participants and inconsistency in the questionnaire responses, the sample size was increased. Thus, 6 individuals of each gender for each of the nine age groups were selected, resulting in a total sample of 2160 individuals. Selected students filled the QAPACE questionnaire under supervision. The data was analyzed comparing means with multivariate general linear model. Fixed factors used were: gender (boys and girls), age (8 to 16 years old) and tri-strata SEL (low, medium and high); as independent variables were assessed: height, weight, leisure time, expressed in hours/day and dependent variable: daily energy expenditure DEE (kJ.kg-1.day-1): during leisure time (DEE-LT), during school time (DEE-ST), during vacation time (DEE-VT), and total mean DEE per year (DEEm-TY) RESULTS: Differences in DEE by gender, in boys, LT and all DEE, with the SEL all variables were significant; but age-SEL was only significant in DEE-VT. In girls, with the SEL all variables were significant. The post hoc multiple comparisons tests were significant with age using Fisher's Least Significant Difference (LSD) test in all variables. For both genders and for all SELs the values in girls had the higher value except SEL high (5-6) The boys have higher values in DEE-LT, DEE-ST, DEE-VT; except in DEEm-TY in SEL (5-6) In SEL (5-6) all DEEs for both genders are highest. For SEL (3-4) all DEEs are lowest. Children and adolescents in Bogotá have less DEE than at other latitudes. Girls have more free time but lower energy expenditure in their different activities. The socioeconomic level has influence in DEE.

Associations Between Dietary Energy Density in Mothers and Growth of Breastfeeding Infants During the First 4 Months of Life.

PubMed

Moradi, Maedeh; Maracy, Mohammad R; Esmaillzadeh, Ahmad; Surkan, Pamela J; Azadbakht, Leila

2018-05-31

Despite the overwhelming impact of dietary energy density on the quality of the entire diet, no research has investigated dietary energy density among lactating mothers. Hence, the present study was undertaken to assess the influence of maternal dietary energy density during lactation on infant growth. Three hundred healthy lactating mother-infant pairs were enrolled in the study. Detailed demographic information and dietary intake data were collected from the lactating mothers. Anthropometric features such as infant weight, height, and head circumference at birth and 2 and 4 months and mother's pregnancy and postpartum weight and height were derived from health center records. Data on physical activity were reported using the International Physical Activity Questionnaire. After adjusting for confounding variables, infant weight, length, weight-for-height, and head circumference at birth, 2 months, and 4 months did not show significant differences among four dietary energy density categories (all p values > 0.01). Our study showed no association among quartiles of dietary energy density among lactating mothers and infant weight, length, weight-for-height, and head circumference growth by 2 and 4 months of age.

[The ultrastructure and activities of free radical scavenger in discolored gingiva adjacent to porcelain fused to metal crowns].

PubMed

Zhang, Zhong-ti; Yan, Lu; Zhong, Ming; Yang, Xiao-dong; Ai, Hong-jun

2007-04-01

This study was designed to study the discolored gingiva adjacent to porcelain fused to metal (PFM) crowns in terms of ultrastructure , SOD and GSH activities in 40 cases. The discolored gingival ultrastructures were observed and metal X-ray energy level was analyzed;The activities of SOD and GSH were measured and compared with normal control by student's t test and one-way ANOVA with SPSS10.0 software package. The discolored gingival ultrastructure had changes compared with the normal gingiva. Nickel and chromium were not found in the particles through X-ray energy machine within the discolored gingiva adjacent to PFM crown. The activities of SOD and GSH in discolored gingiva were significantly different from control(P<0.05) and the values at 6 to 18 months were significantly different from those at other times. The ultrastructure underwent changes in discolored gingiva after PFM restoration; the activity of SOD and GSH in discolored gingiva changed to result in apoptosis, and discoloration.

Prioritizing school intramural and interscholastic programs based on observed physical activity.

PubMed

Bocarro, Jason N; Kanters, Michael A; Edwards, Michael B; Casper, Jonathan M; McKenzie, Thomas L

2014-01-01

To examine which school sports engage children in more physical activity. Observational, cross-sectional study examining differences between intramural (IM) and interscholastic (IS) sports. Athletic facilities at two schools with IM sports and two schools with IS sports in Wake County, North Carolina. Middle-school children (N = 6735). Percentage of children observed in sedentary, moderate, and vigorous activity assessed by the System for Observation Play and Leisure Among Youth (SOPLAY). Energy expenditure and physical activity intensity were also estimated by using MET values. T-tests; generalized linear model using cumulative logit link function. IM sports had higher MET values than IS sports (t = -3.69, p < .001), and IM sports ranked in four of the top five sports in terms of average MET values. Regression models found a significant interaction between school sport delivery model and gender, with boys significantly less physically active in IS programs than boys in IM programs (B = -.447, p < .001) but more physically active (B = .359, p <.001) than girls in IM sports. Regardless of sport type, IM sports generated more physical activity than IS sports among boys but not girls. Soccer, basketball, and track, regardless of school delivery approach, provide the highest physical activity levels. Results suggest that school administrators consider reassessing their programs to more efficiently use diminishing resources to increase students' physical activity levels.

Energetic Trend in Explosive Activity of Stromboli

NASA Astrophysics Data System (ADS)

Coltelli, M.; Cristaldi, A.; Mangiagli, S.; Nunnari, G.; Pecora, E.

2003-12-01

The typical activity of Stromboli consists of intermittent mild explosions lasting a few seconds, which take place at different vents and at variable intervals, the most common time interval being 10-20 minutes. However, the routine activity can be interrupted by more violent, paroxysmal explosions, that eject m-sized scoriaceous bombs and lava blocks to a distance of several hundreds of meters from the craters, endangering the numerous tourists that watch the spectacular activity from the volcano's summit located about two hundreds meters from the active vents. On average, 1-2 paroxysmal explosions occurred per year over the past century, but this statistic may be underestimated in absence of continuous monitoring. For this reason from summer 1996 a remote surveillance camera works on Stromboli recording continuously the volcanic activity. It is located on Pizzo Sopra la Fossa, 100 metres above the crater terrace where are the active vents. Using image analysis we seeks to identify any change of the explosive activity trend that could precede a particular eruptive event, like paroxysmal explosions, fire fountains, lava flows. The analysis include the counting of the explosions occurred at the different craters and the parameterization in classes of intensity for each explosion on the base of tephra dispersion and kinetics energy. Associating at each class a corresponding Index of energy in order to compute an heuristic value of the Average Daily Energy Released (ADER) of the explosive activity at Stromboli and plotting this value for each crater versus time, the diagram shows a cyclic behavior with max and min of explosive activity ranging from a few days to a month. Often the craters show opposite trends so when the activity decreases in a crater, increases in the other. Before every paroxysmal explosions recorded, the crater that produced the event decreased and then stopped its activity from a few days to weeks before. The other crater tried to compensate increasing its activity and when it declined the paroxysmal explosion occurred suddenly at the former site. From September 2001 an on-line image analyzer called VAMOS (Volcanic Activity MOnitoring System) operates detection and classification of explosive events in real-time. The system has automatically recorded and analyzed the change in the energetic trend that preceded the 20 October 2001 paroxysmal explosion that killed a woman and the strong explosive activity that preceded the onset of 28 December 2002 lava flow eruption.

Influence of spray time on the optical and electrical properties of CoNi2S4 thin films

NASA Astrophysics Data System (ADS)

El Radaf, I. M.; Fouad, S. S.; Ismail, A. M.; Sakr, G. B.

2018-04-01

In this paper, a facile spray pyrolysis technique was utilized to synthesize CoNi2S4 thin films. The influence of spray time on the structural, optical and electrical properties of the CoNi2S4 thin films was studied. The x-ray diffraction studies of the CoNi2S4 thin films illustrate that the films exhibit a polycrystalline nature with cubic structure. The values of the lattice strain ε, and the dislocation density δ, were decreased as the spray time increase while the grain size has reverse manner to lattice strain ε, and the dislocation density δ. The transmittance and reflectance spectra of the CoNi2S4 thin films were recorded in the wavelength range of (400–2500) nm to evaluate the optical parameters of the CoNi2S4 thin films. Optical absorption coefficient of CoNi2S4 thin films revealed a presence of a direct energy gap and the values of energy gap were decreased from 1.68 to 1.53 eV as the spray time increases from 15 min to 45 min. The nonlinear refractive index of the CoNi2S4 thin films was increased with increasing of the spray time. The CoNi2S4 thin films exhibit single activation energy and the activation energy was decreased as the spray time increased.

Geothermal Power Potential in the Tatun Volcano Group, Taiwan

NASA Astrophysics Data System (ADS)

Tseng, H. H.; Song, S.

2013-12-01

Recent energy issues have concentrated the attention on finding alternative ones. National demands for renewable and sustainable energy increase rapidly, especially the geothermal power production, which is viewed as the most potential opportunity. This study attempts to estimate the geothermal powers in the Tatung Volcano Group (TVG), Taiwan and evaluate the possibility to develop the Enhanced Geothermal System. Tatung Volcano Group is located at the northwest part of Taiwan. It has violent volcanism during 0.8-0.20Ma, and is still active with many thermal manifestations. The young volcanic activity provides the TVG with high geothermal gradient and is well suitable for exploiting geothermal resources. Many explorations on geothermal energy have been accomplished in this area during1966-1973. They included resistivity survey, magnetic prospecting, gravity method, seismic prospecting and etc. In this study, we base on previous data and apply the probabilistic volumetric method proposed by Geotherm EX Inc., modified from the approach introduced by the USGS to evaluate the geothermal power potential in TVG. Meanwhile, use a Monte Carlo simulation technique to calculate the probability distribution of potentially recoverable energy reserves. The results show that the mean value is 270Mw, and P50 is 254Mw for 30 years, separately. Furthermore, the power potential of enhanced geothermal system in TVG is also estimated by the quantitative model proposed by Massachusetts Institute of Technology (MIT 2006). The results suggest that the mean value is 3,000 MW and P50 is 2,780 MW for 30 years, separately.

Kinetic selection vs. free energy of DNA base pairing in control of polymerase fidelity.

PubMed

Oertell, Keriann; Harcourt, Emily M; Mohsen, Michael G; Petruska, John; Kool, Eric T; Goodman, Myron F

2016-04-19

What is the free energy source enabling high-fidelity DNA polymerases (pols) to favor incorporation of correct over incorrect base pairs by 10(3)- to 10(4)-fold, corresponding to free energy differences of ΔΔGinc∼ 5.5-7 kcal/mol? Standard ΔΔG° values (∼0.3 kcal/mol) calculated from melting temperature measurements comparing matched vs. mismatched base pairs at duplex DNA termini are far too low to explain pol accuracy. Earlier analyses suggested that pol active-site steric constraints can amplify DNA free energy differences at the transition state (kinetic selection). A recent paper [Olson et al. (2013)J Am Chem Soc135:1205-1208] used Vent pol to catalyze incorporations in the presence of inorganic pyrophosphate intended to equilibrate forward (polymerization) and backward (pyrophosphorolysis) reactions. A steady-state leveling off of incorporation profiles at long reaction times was interpreted as reaching equilibrium between polymerization and pyrophosphorolysis, yielding apparent ΔG° = -RTlnKeq, indicating ΔΔG° of 3.5-7 kcal/mol, sufficient to account for pol accuracy without need of kinetic selection. Here we perform experiments to measure and account for pyrophosphorolysis explicitly. We show that forward and reverse reactions attain steady states far from equilibrium for wrong incorporations such as G opposite T. Therefore,[Formula: see text]values obtained from such steady-state evaluations ofKeqare not dependent on DNA properties alone, but depend largely on constraints imposed on right and wrong substrates in the polymerase active site.

Kinetics and Mechanism of the Oxidation of Cyclic Methylsiloxanes by Hydroxyl Radical in the Gas Phase: An Experimental and Theoretical Study.

PubMed

Xiao, Ruiyang; Zammit, Ian; Wei, Zongsu; Hu, Wei-Ping; MacLeod, Matthew; Spinney, Richard

2015-11-17

The ubiquitous presence of cyclic volatile methylsiloxanes (cVMS) in the global atmosphere has recently raised environmental concern. In order to assess the persistence and long-range transport potential of cVMS, their second-order rate constants (k) for reactions with hydroxyl radical ((•)OH) in the gas phase are needed. We experimentally and theoretically investigated the kinetics and mechanism of (•)OH oxidation of a series of cVMS, hexamethylcyclotrisiloxane (D3), octamethycyclotetrasiloxane (D4), and decamethycyclopentasiloxane (D5). Experimentally, we measured k values for D3, D4, and D5 with (•)OH in a gas-phase reaction chamber. The Arrhenius activation energies for these reactions in the temperature range from 313 to 353 K were small (-2.92 to 0.79 kcal·mol(-1)), indicating a weak temperature dependence. We also calculated the thermodynamic and kinetic behaviors for reactions at the M06-2X/6-311++G**//M06-2X/6-31+G** level of theory over a wider temperature range of 238-358 K that encompasses temperatures in the troposphere. The calculated Arrhenius activation energies range from -2.71 to -1.64 kcal·mol(-1), also exhibiting weak temperature dependence. The measured k values were approximately an order of magnitude higher than the theoretical values but have the same trend with increasing size of the siloxane ring. The calculated energy barriers for H-atom abstraction at different positions were similar, which provides theoretical support for extrapolating k for other cyclic siloxanes from the number of abstractable hydrogens.

Discrimination in Degradability of Soil Pyrogenic Organic Matter Follows a Return-On-Energy-Investment Principle

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

Harvey, Omar R.; Myers-Pigg, Allison N.; Kuo, Li-Jung

A fundamental understanding of biodegradability is central to elucidating the role(s) of pyrogenic organic matter (PyOM) in biogeochemical cycles. Since microbial community and ecosystem dynamics are driven by net energy flows, then a quantitative assessment of energy value versus energy requirement for oxidation of PyOM should yield important insights into their biodegradability. We used bomb calorimetry, step-wise isothermal thermogravimetric analysis (isoTGA) and 5-year in-situ bidegradation data, to develop energy-biodegradability relationships for a suite of plant- and manure-derived PyOM (n = 10). The net energy value (ΔE) for PyOM was between 4.0 and 175 kJ mol-1; with manure-derived PyOM having themore » highest ΔE. Thermal-oxidation activation energy (Ea) requirements ranged from 51 to 125 kJ mol-1, with wood-derived PyOM having the highest Ea requirements. We propose a return-on-investment (ROI) parameter (ΔE/Ea) for differentiating short-to-medium term biodegradability of PyOM and deciphering if biodegradation will most likely proceed via co-metabolism (ROI < 1) or direct metabolism (ROI ≥ 1). The ROI-biodegradability relationship was sigmoidal with higher biodegradability associated with PyOM of higher ROI; indicating that microbes exhibit a higher preference for “high investment value” PyOM.« less

Analysis of earthquake clustering and source spectra in the Salton Sea Geothermal Field

NASA Astrophysics Data System (ADS)

Cheng, Y.; Chen, X.

2015-12-01

The Salton Sea Geothermal field is located within the tectonic step-over between San Andreas Fault and Imperial Fault. Since the 1980s, geothermal energy exploration has resulted with step-like increase of microearthquake activities, which mirror the expansion of geothermal field. Distinguishing naturally occurred and induced seismicity, and their corresponding characteristics (e.g., energy release) is important for hazard assessment. Between 2008 and 2014, seismic data recorded by a local borehole array were provided public access from CalEnergy through SCEC data center; and the high quality local recording of over 7000 microearthquakes provides unique opportunity to sort out characteristics of induced versus natural activities. We obtain high-resolution earthquake location using improved S-wave picks, waveform cross-correlation and a new 3D velocity model. We then develop method to identify spatial-temporally isolated earthquake clusters. These clusters are classified into aftershock-type, swarm-type, and mixed-type (aftershock-like, with low skew, low magnitude and shorter duration), based on the relative timing of largest earthquakes and moment-release. The mixed-type clusters are mostly located at 3 - 4 km depth near injection well; while aftershock-type clusters and swarm-type clusters also occur further from injection well. By counting number of aftershocks within 1day following mainshock in each cluster, we find that the mixed-type clusters have much higher aftershock productivity compared with other types and historic M4 earthquakes. We analyze detailed spatial variation of 'b-value'. We find that the mixed-type clusters are mostly located within high b-value patches, while large (M>3) earthquakes and other types of clusters are located within low b-value patches. We are currently processing P and S-wave spectra to analyze the spatial-temporal correlation of earthquake stress parameter and seismicity characteristics. Preliminary results suggest that the mixed-type clusters and high b-value patches are spatially correlated with low stress drop earthquakes, indicating high-productivity microearthquakes within low differential stress region, potentially due to deeper injection activities.

Fate of cadmium at the soil-solution interface: a thermodynamic study as influenced by varying pH at South 24 Parganas, West Bengal, India.

PubMed

Karak, Tanmoy; Paul, Ranjit Kumar; Das, Sampa; Das, Dilip K; Dutta, Amrit Kumar; Boruah, Romesh K

2015-11-01

A study on the sorption kinetics of Cd from soil solution to soils was conducted to assess the persistence of Cd in soil solution as it is related to the leaching, bioavailability, and potential toxicity of Cd. The kinetics of Cd sorption on two non-contaminated alkaline soils from Canning (22° 18' 48.02″ N and 88° 39' 29.0″ E) and Lakshmikantapur (22° 06' 16.61″ N and 88° 19' 08.66″ E) of South 24 Parganas, West Bengal, India, were studied using conventional batch experiment. The variable soil suspension parameters were pH (4.00, 6.00, 8.18, and 9.00), temperatures (308, 318, and 328 K) and Cd concentrations (5-100 mg L(-1)). The average rate coefficient (kavg) and half-life (t1/2) values indicate that the persistence of Cd in soil solution is influenced by both temperature and soil suspension pH. The concentration of Cd in soil solution decreases with increase of temperature; therefore, Cd sorption on the soil-solution interface is an endothermic one. Higher pH decreases the t 1/2 of Cd in soil solution, indicating that higher pH (alkaline) is not a serious concern in Cd toxicity than lower pH (acidic). Based on the energy of activation (Ea) values, Cd sorption in acidic pH (14.76±0.29 to 64.45±4.50 kJ mol(-1)) is a surface control phenomenon and in alkaline pH (9.33±0.09 to 44.60±2.01 kJ mol(-1)) is a diffusion control phenomenon The enthalpy of activation (ΔH∓) values were found to be between 7.28 and 61.73 kJ mol(-1). Additionally, higher positive energy of activation (ΔG∓) values (46.82±2.01 to 94.47±2.36 kJ mol(-1)) suggested that there is an energy barrier for product formation.

Synthesis, thermolysis, and sensitivities of HMX/NC energetic nanocomposites.

PubMed

Wang, Yi; Song, Xiaolan; Song, Dan; Liang, Li; An, Chongwei; Wang, Jingyu

2016-07-15

1,3,5,7-Tetranittro-1,3,5,7-tetrazocane/nitrocellulose (HMX/NC) nanocomposites were successfully synthesized by an improved sol-gel-supercritical method. NC nanoparticles with a size of ∼30nm were cross-linked to form a network structure, and HMX nanoparticles were imbedded in the nano-NC matrix. The key factors, i.e., the selection of catalyst and solvent, were probed. No phase transformation of the HMX occurred before or after fabrication, and the molecular structures of the HMX and NC did not change. Thermal analyses were performed, and the kinetic and thermodynamic parameters, such as activation energy (EK), per-exponent factor (lnAK), rate constant (k), activation heat (ΔH(≠)), activation free energy (ΔG(≠)), activation entropy (ΔS(≠)), critical temperature of thermal explosion (Tb), and critical heating rate of thermal explosion (dT/dt)Tb, were calculated. The results indicate that HMX/NC presented a much lower activation energy (165.03kJ/mol) than raw HMX (282.5kJ/mol) or raw NC (175.51kJ/mol). The chemical potential (ΔG(≠)) for the thermal decomposition of HMX/NC has a positive value, which means that the activation of the molecules would not proceed spontaneously. The significantly lower ΔH(≠) value of HMX/NC, which represents the heat needed to be absorbed by an explosive molecule to change it from its initial state to an activated state, implies that the molecules of HMX/NC are much easier to be activated than those of raw HMX. Similarly, the HMX/NC presented a much lower Tb (168.2°C) than raw HMX (283.2°C). From the results of the sensitivity tests, the impact and friction sensitivities of HMX/NC were significantly decreased compared with those of raw HMX, but the thermal sensitivity was distinctly higher. The activation of the particles under external stimulation was simulated, and the mechanism was found to be crucial. Combining the thermodynamic parameters, the mechanism as determined from the results of the sensitivity tests was discussed in detail. Copyright © 2016 Elsevier B.V. All rights reserved.

The Accuracy of Stated Energy Contents of Reduced-Energy, Commercially Prepared Foods

PubMed Central

Urban, Lorien E.; Dallal, Gerard E.; Robinson, Lisa M.; Ausman, Lynne M.; Saltzman, Edward; Roberts, Susan B.

2010-01-01

The accuracy of stated energy contents of reduced-energy restaurant foods and frozen meals purchased from supermarkets was evaluated. Measured energy values of 29 quick-serve and sit-down restaurant foods averaged 18% more than stated values, and measured energy values of 10 frozen meals purchased from supermarkets averaged 8% more than originally stated. These differences substantially exceeded laboratory measurement error but did not achieve statistical significance due to considerable variability in the degree of underreporting. Some individual restaurant items contained up to 200% of stated values and, in addition, free side dishes increased provided energy to an average of 245% of stated values for the entrees they accompanied. These findings suggest that stated energy contents of reduced-energy meals obtained from restaurants and supermarkets are not consistently accurate, and in this study averaged more than measured values, especially when free side dishes were taken into account. If widespread, this phenomenon could hamper efforts to self-monitor energy intake to control weight, and could also reduce the potential benefit of recent policy initiatives to disseminate information on food energy content at the point of purchase. PMID:20102837

Selective Catalytic Synthesis Using the Combination of Carbon Dioxide and Hydrogen: Catalytic Chess at the Interface of Energy and Chemistry.

PubMed

Klankermayer, Jürgen; Wesselbaum, Sebastian; Beydoun, Kassem; Leitner, Walter

2016-06-20

The present Review highlights the challenges and opportunities when using the combination CO2 /H2 as a C1 synthon in catalytic reactions and processes. The transformations are classified according to the reduction level and the bond-forming processes, covering the value chain from high volume basic chemicals to complex molecules, including biologically active substances. Whereas some of these concepts can facilitate the transition of the energy system by harvesting renewable energy into chemical products, others provide options to reduce the environmental impact of chemical production already in today's petrochemical-based industry. Interdisciplinary fundamental research from chemists and chemical engineers can make important contributions to sustainable development at the interface of the energetic and chemical value chain. The present Review invites the reader to enjoy this exciting area of "catalytic chess" and maybe even to start playing some games in her or his laboratory. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microgrid energy dispatching for industrial zones with renewable generations and electric vehicles via stochastic optimization and learning

NASA Astrophysics Data System (ADS)

Zhang, Kai; Li, Jingzhi; He, Zhubin; Yan, Wanfeng

2018-07-01

In this paper, a stochastic optimization framework is proposed to address the microgrid energy dispatching problem with random renewable generation and vehicle activity pattern, which is closer to the practical applications. The patterns of energy generation, consumption and storage availability are all random and unknown at the beginning, and the microgrid controller design (MCD) is formulated as a Markov decision process (MDP). Hence, an online learning-based control algorithm is proposed for the microgrid, which could adapt the control policy with increasing knowledge of the system dynamics and converges to the optimal algorithm. We adopt the linear approximation idea to decompose the original value functions as the summation of each per-battery value function. As a consequence, the computational complexity is significantly reduced from exponential growth to linear growth with respect to the size of battery states. Monte Carlo simulation of different scenarios demonstrates the effectiveness and efficiency of our algorithm.

Glycine Hinges with Opposing Actions at the Acetylcholine Receptor-Channel Transmitter Binding SiteS⃞

PubMed Central

Purohit, Prasad

2011-01-01

The extent to which agonists activate synaptic receptor-channels depends on both the intrinsic tendency of the unliganded receptor to open and the amount of agonist binding energy realized in the channel-opening process. We examined mutations of the nicotinic acetylcholine receptor transmitter binding site (α subunit loop B) with regard to both of these parameters. αGly147 is an “activation” hinge where backbone flexibility maintains high values for intrinsic gating, the affinity of the resting conformation for agonists and net ligand binding energy. αGly153 is a “deactivation” hinge that maintains low values for these parameters. αTrp149 (between these two glycines) serves mainly to provide ligand binding energy for gating. We propose that a concerted motion of the two glycine hinges (plus other structural elements at the binding site) positions αTrp149 so that it provides physiologically optimal binding and gating function at the nerve-muscle synapse. PMID:21115636

Analysis of a general circulation model. II - Distribution of kinetic energy in the South Atlantic and Kuroshio/Oyashio systems

NASA Technical Reports Server (NTRS)

Garraffo, Zulema; Garzoli, Silvia L.; Haxby, William; Olson, Donald

1992-01-01

It was found (Garzoli et al., 1992) that the general circulation model of Semtner and Chervin (1992) provides accurate descriptions of the Brazil-Malvinas and the Kuroshio/Oyashio confluence systems, except for the fact that the model prediction shows less variability than that present in observations. This paper investigates the problem of model variability by analyzing the mean and the eddy kinetic energy from the model and comparing the values with the Geosat altimeter observations for the South Atlantic Ocean and for the Kuroshio system. It is found that, while the model shows transient eddy activity in the areas that overlap the Geosat observations, the energy level of the model transient motions is considerably smaller following an arch along the bottom topography. The same was found from the comparisons made with values obtained from FGGE and surface drifters. It is suggested that the model is poorly resolving instabilities in the confluence front, and is not resolving other transients appearing in regions of marked topography.

A strategy to minimize the energy offset in carrier injection from excited dyes to inorganic semiconductors for efficient dye-sensitized solar energy conversion.

PubMed

Fujisawa, Jun-Ichi; Osawa, Ayumi; Hanaya, Minoru

2016-08-10

Photoinduced carrier injection from dyes to inorganic semiconductors is a crucial process in various dye-sensitized solar energy conversions such as photovoltaics and photocatalysis. It has been reported that an energy offset larger than 0.2-0.3 eV (threshold value) is required for efficient electron injection from excited dyes to metal-oxide semiconductors such as titanium dioxide (TiO2). Because the energy offset directly causes loss in the potential of injected electrons, it is a crucial issue to minimize the energy offset for efficient solar energy conversions. However, a fundamental understanding of the energy offset, especially the threshold value, has not been obtained yet. In this paper, we report the origin of the threshold value of the energy offset, solving the long-standing questions of why such a large energy offset is necessary for the electron injection and which factors govern the threshold value, and suggest a strategy to minimize the threshold value. The threshold value is determined by the sum of two reorganization energies in one-electron reduction of semiconductors and typically-used donor-acceptor (D-A) dyes. In fact, the estimated values (0.21-0.31 eV) for several D-A dyes are in good agreement with the threshold value, supporting our conclusion. In addition, our results reveal that the threshold value is possible to be reduced by enlarging the π-conjugated system of the acceptor moiety in dyes and enhancing its structural rigidity. Furthermore, we extend the analysis to hole injection from excited dyes to semiconductors. In this case, the threshold value is given by the sum of two reorganization energies in one-electron oxidation of semiconductors and D-A dyes.

[Caloric value and energy allocation of Chloris virgata in northeast grassland].

PubMed

Guo, J; Wang, R; Wang, W

2001-06-01

The rules of seasonal changes in caloric values of individual plant, stem, and leaves of Chloris virgata were similar, which had two peak values from early July to early August, and then decreased gradually. Those of inflorescence assumed U shape, and had two peak values in early August and middle September, respectively. The seasonal changes in caloric values of dead standing were irregular, and the maximum value was appeared in early August. The seasonal changes in existent energy value of the aboveground parts in Chloris virgata population presented double peak curve. The two peak values were appeared in early August and early September respectively, and the maximum value was 7381.27 kJ.m-2 in early September. The energy allocation in different seasons was leaf > stem in early July, stem > leaf > dead standing in middle July, stem > leaf > inflorescence > dead standing in August, stem > inflorescence > leaf > dead standing in early September, and stem > inflorescence > dead standing > leaf in middle September. The vertical structure of energy in the aboveground parts was that the energy value gradually increased from the earth's surface to 20 cm high, and then decreased. The maximum value, which accounted for 25.75% of energy in the aboveground parts, was appeared in the layer of 10-20 cm high. In the underground parts, the energy value progressively decreased with the increase of depth, and the maximum value, which accounted for 74.21% of energy in the underground parts, was appeared in the layer of 0-10 cm depth.

Modulation of P-glycoprotein activity by novel synthetic curcumin derivatives in sensitive and multidrug-resistant T-cell acute lymphoblastic leukemia cell lines

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

Ooko, Edna

Background: Multidrug resistance (MDR) and drug transporter P-glycoprotein (P-gp) represent major obstacles in cancer chemotherapy. We investigated 19 synthetic curcumin derivatives in drug-sensitive acute lymphoblastic CCRF–CEM leukemia cells and their multidrug-resistant P-gp-overexpressing subline, CEM/ADR5000. Material and methods: Cytotoxicity was tested by resazurin assays. Doxorubicin uptake was assessed by flow cytometry. Binding modes of compounds to P-gp were analyzed by molecular docking. Chemical features responsible for bioactivity were studied by quantitative structure activity relationship (QSAR) analyses. A 7-descriptor QSAR model was correlated with doxorubicin uptake values, IC{sub 50} values and binding energies. Results: The compounds displayed IC{sub 50} values between 0.7more » ± 0.03 and 20.2 ± 0.25 μM. CEM/ADR5000 cells exhibited cross-resistance to 10 compounds, collateral sensitivity to three compounds and regular sensitivity to the remaining six curcumins. Molecular docking studies at the intra-channel transmembrane domain of human P-gp resulted in lowest binding energies ranging from − 9.00 ± 0.10 to − 6.20 ± 0.02 kcal/mol and pKi values from 0.24 ± 0.04 to 29.17 ± 0.88 μM. At the ATP-binding site of P-gp, lowest binding energies ranged from − 9.78 ± 0.17 to − 6.79 ± 0.01 kcal/mol and pKi values from 0.07 ± 0.02 to 0.03 ± 0.03 μM. CEM/ADR5000 cells accumulated approximately 4-fold less doxorubicin than CCRF–CEM cells. The control P-gp inhibitor, verapamil, partially increased doxorubicin uptake in CEM/ADR5000 cells. Six curcumins increased doxorubicin uptake in resistant cells or even exceeded uptake levels compared to sensitive one. QSAR yielded good activity prediction (R = 0.797 and R = 0.794 for training and test sets). Conclusion: Selected derivatives may serve to guide future design of novel P-gp inhibitors and collateral sensitive drugs to combat MDR. - Highlights: • Novel derivatives of curcumin in reversing multidrug resistance (MDR) • Biological and Insilco assays to assess effect on P-glycoprotein (P-gp) • Curcumin synthetic derivatives as possible lead compound against multidrug resistant cancer.« less

Spatial distribution of intrinsic and scattering seismic attenuation in active volcanic islands - I: model and the case of Tenerife Island

NASA Astrophysics Data System (ADS)

Prudencio, Janire; Del Pezzo, Edoardo; García-Yeguas, Araceli; Ibáñez, Jesús M.

2013-12-01

The complex volcanic system of Tenerife Island is known to have a highly heterogeneous character, as recently confirmed by velocity tomography. We present new information derived from intrinsic quality factor inverse maps (Qi-1), scattering quality factor inverse maps (Qs-1) and total quality factor inverse maps (Qt-1) obtained for the same region. The data set used in this work is the result of the analysis of an active seismic experiment carried out, using offshore shots (air guns) recorded at over 85 onshore seismic stations. The estimates of the attenuation parameters are based on the assumption that the seismogram energy envelopes are determined by seismic energy diffusion processes occurring inside the island. Diffusion model parameters, proportional to Qi-1 and to Qs-1, are estimated from the inversion of the energy envelopes for any source-receiver couple. They are then weighted with a new graphical approach based on a Gaussian space probability function, which allowed us to create `2-D probabilistic maps' representing the space distribution of the attenuation parameters. The 2-D images obtained reveal the existence of a zone in the centre of the island characterized by the lowest attenuation effects. This effect is interpreted as highly rigid and cooled rocks. This low-attenuation region is bordered by zones of high attenuation, associated with the recent historical volcanic activity. We calculate the transport mean free path obtaining a value of around 4 km for the frequency range 6-12 Hz. This result is two orders of magnitude smaller than values calculated for the crust of the Earth. An absorption length between 10 and 14 km is associated with the average intrinsic attenuation parameter. These values, while small in the context of tectonic regions, are greater than those obtained in volcanic regions such as Vesuvius or Merapi. Such differences may be explained by the magnitude of the region of study, over three times larger than the aforementioned study areas. This also implies deeper sampling of the crust, which is evidenced by a change in the values of seismic attenuation. One important observation is that scattering attenuation dominates over the intrinsic effects, Qi being at least twice the value of Qs.

The accuracy of stated energy contents of reduced-energy, commercially prepared foods

USDA-ARS?s Scientific Manuscript database

The accuracy of stated energy contents of reduced calorie restaurant foods and frozen meals purchased from supermarkets was evaluated. Measured energy values of 29 quick-serve and sit-down restaurant foods averaged 18% more than stated values, and measured energy values of 10 frozen meals purchased ...

It Costs to Be Clean and Fit: Energetics of Comfort Behavior in Breeding-Fasting Penguins

PubMed Central

Viblanc, Vincent A.; Mathien, Adeline; Saraux, Claire; Viera, Vanessa M.; Groscolas, René

2011-01-01

Background Birds may allocate a significant part of time to comfort behavior (e.g., preening, stretching, shaking, etc.) in order to eliminate parasites, maintain plumage integrity, and possibly reduce muscular ankylosis. Understanding the adaptive value of comfort behavior would benefit from knowledge on the energy costs animals are willing to pay to maintain it, particularly under situations of energy constraints, e.g., during fasting. We determined time and energy devoted to comfort activities in freely breeding king penguins (Aptenodytes patagonicus), seabirds known to fast for up to one month during incubation shifts ashore. Methodology/Principal Findings A time budget was estimated from focal and scan sampling field observations and the energy cost of comfort activities was calculated from the associated increase in heart rate (HR) during comfort episodes, using previously determined equations relating HR to energy expenditure. We show that incubating birds spent 22% of their daily time budget in comfort behavior (with no differences between day and night) mainly devoted to preening (73%) and head/body shaking (16%). During comfort behavior, energy expenditure averaged 1.24 times resting metabolic rate (RMR) and the corresponding energy cost (i.e., energy expended in excess to RMR) was 58 kJ/hr. Energy expenditure varied greatly among various types of comfort behavior, ranging from 1.03 (yawning) to 1.78 (stretching) times RMR. Comfort behavior contributed 8.8–9.3% to total daily energy expenditure and 69.4–73.5% to energy expended daily for activity. About half of this energy was expended caring for plumage. Conclusion/Significance This study is the first to estimate the contribution of comfort behavior to overall energy budget in a free-living animal. It shows that although breeding on a tight energy budget, king penguins devote a substantial amount of time and energy to comfort behavior. Such findings underline the importance of comfort behavior for the fitness of colonial seabirds. PMID:21818253

Active control of near-field radiative heat transfer between graphene-covered metamaterials

NASA Astrophysics Data System (ADS)

Zhao, Qimei; Zhou, Ting; Wang, Tongbiao; Liu, Wenxing; Liu, Jiangtao; Yu, Tianbao; Liao, Qinghua; Liu, Nianhua

2017-04-01

In this study, the near-field radiative heat transfer between graphene-covered metamaterials is investigated. The electric surface plasmons (SPs) supported by metamaterials can be coupled with the SPs supported by graphene. The near-field heat transfer between the graphene-covered metamaterials is significantly larger than that between metamaterials because of the strong coupling in our studied frequency range. The relationship between heat flux and chemical potential is studied for different vacuum gaps. Given that the chemical potential of graphene can be tuned by the external electric field, heat transfer can be actively controlled by modulating the chemical potential. The heat flux for certain vacuum gaps can reach a maximum value when the chemical potential is at a particular value. The results of this study are beneficial for actively controlling energy transfer.

In vitro lipid metabolism, growth and metabolic hormone concentrations in hyperthyroid chickens.

PubMed

Rosebrough, R W; McMurtry, J P; Vasilatos-Younken, R

1992-11-01

Indian River male broiler chickens growing from 7 to 28 d of age were fed on diets containing energy:protein values varying from 43 to 106 MJ/kg protein and containing 0 or 1 mg triiodothyronine (T3)/kg diet to study effects on growth, metabolic hormone concentrations and in vitro lipogenesis. In vitro lipid synthesis was determined in liver explants in the presence and absence of ouabain (Na+, K(+)-transporting ATPase (EC 3.6.1.37) inhibitor) to estimate the role of enzyme activity in explants synthesizing lipid. Growth and feed consumption increased (P < 0.01) when the energy:protein value decreased from 106 to 71 MJ/kg protein; however, both variables decreased as the value was further decreased from 53 to 43 MJ/kg protein. Triiodothyronine depressed (P < 0.01) growth, but not food intake. Large energy:protein diets (> 53 MJ/kg protein) and dietary T3 lowered (P < 0.01) plasma growth hormone. Large energy:protein diets (> 53 MJ/kg protein) increased (P < 0.01) lipogenesis, plasma growth hormone (GH) and decreased plasma insulin-like growth factor 1 (IGF-1). Also, T3 decreased plasma GH, IGF-1 in vitro lipogenesis. Ouabain inhibited a greater proportion of in vitro lipogenesis in those explants synthesizing fat at a high rate. Both dietary T3 and in vitro ouabain decrease lipogenesis, but, when combined, the effects are not cumulative.

Dynamics of photosynthetic photon flux density (PPFD) and estimates in coastal northern California

USDA-ARS?s Scientific Manuscript database

The seasonal trends and diurnal patterns of Photosynthetically Active Radiation (PAR) were investigated in the San Francisco Bay Area of Northern California from March through August in 2007 and 2008. During these periods, the daily values of PAR flux density (PFD), energy loading with PAR (PARE), a...

Cradle-to-grave life cycle assessment of syngas electricity from woody biomass residues

Treesearch

Hongmei Gu; Richard Bergman

2017-01-01

Forest restoration and fire suppression activities in the western United States have resulted in large volumes of low-to-no value residues. An environmental assessment would enable greater use while maintaining environmental sustainability of these residues for energy products. One internationally accepted sustainable metric tool that can assess environmental impacts...

Cinnamaldehyde, Cinnamic Acid, and Cinnamyl Alcohol, the Bioactives of Cinnamomum cassia Exhibit HDAC8 Inhibitory Activity: An In vitro and In silico Study

PubMed Central

Patil, Mangesh; Choudhari, Amit S.; Pandita, Savita; Islam, Md Ataul; Raina, Prerna; Kaul-Ghanekar, Ruchika

2017-01-01

Background: The altered expression of histone deacetylase family member 8 (HDAC8) has been found to be linked with various cancers, thereby making its selective inhibition a potential strategy in cancer therapy. Recently, plant secondary metabolites, particularly phenolic compounds, have been shown to possess HDAC inhibitory activity. Objective: In the present work, we have evaluated the potential of cinnamaldehyde (CAL), cinnamic acid (CA), and cinnamyl alcohol (CALC) (bioactives of Cinnamomum) as well as aqueous cinnamon extract (ACE), to inhibit HDAC8 activity in vitro and in silico. Materials and Methods: HDAC8 inhibitory activity of ACE and cinnamon bioactives was determined in vitro using HDAC8 inhibitor screening kit. Trichostatin A (TSA), a well-known anti-cancer agent and HDAC inhibitor, was used as a positive control. In silico studies included molecular descriptor Analysis molecular docking absorption, distribution, metabolism, excretion, and toxicity prediction, density function theory calculation and synthetic accessibility program. Results: Pharmacoinformatics studies implicated that ACE and its Bioactives (CAL, CA, and CALC) exhibited comparable activity with that of TSA. The highest occupied molecular orbitals and lowest unoccupied molecular orbitals along with binding energy of cinnamon bioactives were comparable with that of TSA. Molecular docking results suggested that all the ligands maintained two hydrogen bond interactions within the active site of HDAC8. Finally, the synthetic accessibility values showed that cinnamon bioactives were easy to synthesize compared to TSA. Conclusion: It was evident from both the experimental and computational data that cinnamon bioactives exhibited significant HDAC8 inhibitory activity, thereby suggesting their potential therapeutic implications against cancer. SUMMARY Pharmacoinformatics studies revealed that cinnamon bioactives bound to the active site of HDAC8 enzyme in a way similar to that of TSAThe molecular descriptors of cinnamon compounds successfully correlated with TSA values. The binding interactions and energies were also found to be close to TSASynthetic accessibility values showed that cinnamon bioactives were easy to synthesize compared to TSA. Abbreviations used: ACE: Aqueous Cinnamon Extract; DFT: Density Function Theory; CAL: Cinnamaldehyde; CA: Cinnamic Acid; CALC: Cinnamyl Alcohol; MW: Molecular Weight; ROTBs: Rotatable Bonds; ROF: Lipinski's Rule of Five; TSA: Trichostatin A; PDB: Protein Data Bank; RMSD: Root Mean Square Deviation; HBA: Hydrogen Bond Acceptor; HBD: Hydrogen Bond Donor; ADMET: Absorption, Distribution, Metabolism, Excretion and Toxicity; FO: Frontier Orbital; HOMOs: Highest Occupied Molecular Orbitals; LUMOs: Lowest Unoccupied Molecular Orbitals; BE: Binding Energy. PMID:29142427

Oxygen consumption and body temperature of active and resting honeybees.

PubMed

Stabentheiner, Auton; Vollmann, Jutta; Kovac, Helmut; Crailsheim, Karl

2003-09-01

We measured the energy turnover (oxygen consumption) of honeybees (Apis mellifera carnica), which were free to move within Warburg vessels. Oxygen consumption of active bees varied widely depending on ambient temperature and level of activity, but did not differ between foragers (>18 d) and middle-aged hive bees (7-10 d). In highly active bees, which were in an endothermic state ready for flight, it decreased almost linearly, from a maximum of 131.4 microl O(2) min(-1) at 15 degrees C ambient temperature to 81.1 microl min(-1) at 25 degrees C, and reached a minimum of 29.9 microl min(-1) at 40 degrees C. In bees with low activity, it decreased from 89.3 microl O(2) min(-1) at 15 degrees C to 47.9 microl min(-1) at 25 degrees C and 14.7 microl min(-1) at 40 degrees C. Thermographic measurements of body temperature showed that with increasing activity, the bees invested more energy to regulate the thorax temperature at increasingly higher levels (38.8-41.2 degrees C in highly active bees) and were more accurate. Resting metabolism was determined in young bees of 1-7 h age, which are not yet capable of endothermic heat production with their flight muscles. Their energy turnover increased from 0.21 microl O(2) min(-1) at 10 degrees C to 0.38 microl min(-1) at 15 degrees C, 1.12 microl min(-1) at 25 degrees C, and 3.03 microl min(-1) at 40 degrees C. At 15, 25 and 40 degrees C, this was 343, 73 and 10 times below the values of the highly active bees, respectively. The Q(10) value of the resting bees, however, was not constant but varied in a U-shaped manner with ambient temperature. It decreased from 4.24 in the temperature range 11-21 degrees C to 1.35 in the range 21-31 degrees C, and increased again to 2.49 in the range 30-40 degrees C. We conclude that attempts to describe the temperature dependence of the resting metabolism of honeybees by Q(10) values can lead to considerable errors if the measurements are performed at only two temperatures. An acceptable approximation can be derived by calculation of an interpolated Q(10) according to the exponential function (V(O(2))=0.151 x 1.0784(T(a))) (interpolated Q(10)=2.12).

Machine Learning to Improve Energy Expenditure Estimation in Children With Disabilities: A Pilot Study in Duchenne Muscular Dystrophy.

PubMed

Pande, Amit; Mohapatra, Prasant; Nicorici, Alina; Han, Jay J

2016-07-19

Children with physical impairments are at a greater risk for obesity and decreased physical activity. A better understanding of physical activity pattern and energy expenditure (EE) would lead to a more targeted approach to intervention. This study focuses on studying the use of machine-learning algorithms for EE estimation in children with disabilities. A pilot study was conducted on children with Duchenne muscular dystrophy (DMD) to identify important factors for determining EE and develop a novel algorithm to accurately estimate EE from wearable sensor-collected data. There were 7 boys with DMD, 6 healthy control boys, and 22 control adults recruited. Data were collected using smartphone accelerometer and chest-worn heart rate sensors. The gold standard EE values were obtained from the COSMED K4b2 portable cardiopulmonary metabolic unit worn by boys (aged 6-10 years) with DMD and controls. Data from this sensor setup were collected simultaneously during a series of concurrent activities. Linear regression and nonlinear machine-learning-based approaches were used to analyze the relationship between accelerometer and heart rate readings and COSMED values. Existing calorimetry equations using linear regression and nonlinear machine-learning-based models, developed for healthy adults and young children, give low correlation to actual EE values in children with disabilities (14%-40%). The proposed model for boys with DMD uses ensemble machine learning techniques and gives a 91% correlation with actual measured EE values (root mean square error of 0.017). Our results confirm that the methods developed to determine EE using accelerometer and heart rate sensor values in normal adults are not appropriate for children with disabilities and should not be used. A much more accurate model is obtained using machine-learning-based nonlinear regression specifically developed for this target population. ©Amit Pande, Prasant Mohapatra, Alina Nicorici, Jay J Han. Originally published in JMIR Rehabilitation and Assistive Technology (http://rehab.jmir.org), 19.07.2016.

Integrating Proteomics and Enzyme Kinetics Reveals Tissue-Specific Types of the Glycolytic and Gluconeogenic Pathways.

PubMed

Wiśniewski, Jacek R; Gizak, Agnieszka; Rakus, Dariusz

2015-08-07

Glycolysis is the core metabolic pathway supplying energy to cells. Whereas the vast majority of studies focus on specific aspects of the process, global analyses characterizing simultaneously all enzymes involved in the process are scarce. Here, we demonstrate that quantitative label- and standard-free proteomics allows accurate determination of titers of metabolic enzymes and enables simultaneous measurements of titers and maximal enzymatic activities (Amax) of all glycolytic enzymes and the gluconeogenic fructose 1,6-bisphosphatase in mouse brain, liver and muscle. Despite occurrence of tissue-specific isoenzymes bearing different kinetic properties, the enzyme titers often correlated well with the Amax values. To provide a more general picture of energy metabolism, we analyzed titers of the enzymes in additional 7 mouse organs and in human cells. Across the analyzed samples, we identified two basic profiles: a "fast glucose uptake" one in brain and heart, and a "gluconeogenic rich" one occurring in liver. In skeletal muscles and other organs, we found intermediate profiles. Obtained data highlighted the glucose-flux-limiting role of hexokinase which activity was always 10- to 100-fold lower than the average activity of all other glycolytic enzymes. A parallel determination of enzyme titers and maximal enzymatic activities allowed determination of kcat values without enzyme purification. Results of our in-depth proteomic analysis of the mouse organs did not support the concepts of regulation of glycolysis by lysine acetylation.

The high energy demand of neuronal cells caused by passive leak currents is not a waste of energy.

PubMed

Berndt, Nikolaus; Holzhütter, Hermann-Georg

2013-11-01

It is estimated that maintenance of the resting potential of neurons consumes between 15% (in gray matter) and 44% (in fully myelinated white matter) of the brain's total energy budget [1]. This poses the intriguing question why evolution has not strived to lower the permeability of passive ion channels to cut the high resting-state energy budget of the brain. Based on a conceptual mathematical model of neuronal ion currents and action potential (AP) firing we demonstrate that a neuron endowed with small leak currents and correspondingly low energy consumption by the Na(+)/K(+)-ATPase in the resting state may indeed recapitulate all features of normal AP firing. However, the activation and inactivation of such a "low-energy-cost neuron" turns out to be extremely sensitive to small fluctuation of Na(+) currents associated with Na(+)-dependent secondary-active transport that is indispensable for the metabolic integrity of the cell and neurotransmitter recycling. We provide evidence that sufficiently large leak currents function as important stabilizers of the membrane potential and thus are required to allow robust AP firing. Our simulations suggest that the energy demand of the Na(+)/K(+)-ATPase needed to counterbalance passive leak currents cannot be significantly dropped below observed values.

On a Solar Origin for the Cosmogenic Nuclide Event of 775 A.D.

NASA Technical Reports Server (NTRS)

Cliver, E. W.; Tylka, A. J.; Dietrich, W. F.; Ling, A. G.

2014-01-01

We explore requirements for a solar particle event (SPE) and flare capable of producing the cosmogenic nuclide event of 775 A.D., and review solar circumstances at that time. A solar source for 775 would require a greater than 1 GV spectrum approximately 45 times stronger than that of the intense high-energy SPE of 1956 February 23. This implies a greater than 30 MeV proton fluence (F(sub 30)) of approximately 8 × 10(exp 10) proton cm(exp -2), approximately 10 times larger than that of the strongest 3 month interval of SPE activity in the modern era. This inferred F(sub 30) value for the 775 SPE is inconsistent with the occurrence probability distribution for greater than 30 MeV solar proton events. The best guess value for the soft X-ray classification (total energy) of an associated flare is approximately X230 (approximately 9 × 10(exp 33) erg). For comparison, the flares on 2003 November 4 and 1859 September 1 had observed/inferred values of approximately X35 (approximately 10(exp 33) erg) and approximately X45 (approximately 2 × 10(exp 33) erg), respectively. The estimated size of the source active region for a approximately 10(exp 34) erg flare is approximately 2.5 times that of the largest region yet recorded. The 775 event occurred during a period of relatively low solar activity, with a peak smoothed amplitude about half that of the second half of the 20th century. The approximately 1945-1995 interval, the most active of the last approximately 2000 yr, failed to witness a SPE comparable to that required for the proposed solar event in 775. These considerations challenge a recent suggestion that the 775 event is likely of solar origin.

Effect of water quality and confounding factors on digestive enzyme activities in Gammarus fossarum.

PubMed

Charron, L; Geffard, O; Chaumot, A; Coulaud, R; Queau, H; Geffard, A; Dedourge-Geffard, O

2013-12-01

The feeding activity and subsequent assimilation of the products resulting from food digestion allow organisms to obtain energy for growth, maintenance and reproduction. Among these biological parameters, we studied digestive enzymes (amylase, cellulase and trypsin) in Gammarus fossarum to assess the impact of contaminants on their access to energy resources. However, to enable objective assessment of a toxic effect of decreased water quality on an organisms' digestive capacity, it is necessary to establish reference values based on its natural variability as a function of changing biotic and abiotic factors. To limit the confounding influence of biotic factors, a caging approach with calibrated male organisms from the same population was used. This study applied an in situ deployment at 23 sites of the Rhone basin rivers, complemented by a laboratory experiment assessing the influence of two abiotic factors (temperature and conductivity). The results showed a small effect of conductivity on cellulase activity and a significant effect of temperature on digestive enzyme activity but only at the lowest temperature (7 °C). The experimental conditions allowed us to define an environmental reference value for digestive enzyme activities to select sites where the quality of the water impacted the digestive capacity of the organisms. In addition to the feeding rate, this study showed the relevance of digestive enzymes as biomarkers to be used as an early warning tool to reflect organisms' health and the chemical quality of aquatic ecosystems.

Energy Expenditure and Intensity of Physical Activity in Soccer Referees During Match-Play

PubMed Central

da Silva, Alberto Inácio; Fernandes, Luiz Cláudio; Fernandez, Ricardo

2008-01-01

The aim of this study was to determine the caloric expenditure and the intensity of physical activities performed by official soccer referees during a match expressed in Metabolic Equivalent (METs). The physical activity of referees accredited by CBF (Brazilian Confederation of Soccer) was video-recorded during twenty-nine official games of Paraná Championship (Brasil), Series A and B of the 2005/2006. Computerized video analysis was used to determine the time spent in 6 locomotor activities (standing still, walking, jogging, backwards running, running and sprint). The frequency and duration of each activity were recorded and these data were utilized to calculate the distance covered by the referee. Energy expenditure values were estimated, utilizing specific equations, from the time players spent in each motor activity. The referees observed in this study had a mean age of 38.9 ± 3.8 years, body mass of 86.1 ± 7.1 kg, stature of 1.80 ± 0.07 m and a body mass index of 26.5 ± 0.6 kg·m-2. During match-play, referees covered an average distance of 9155.4 ± 70.3 meters (8411 - 9765), with a mean energy expenditure of 734.7 ± 65 kcal. This energy expenditure was significantly reduced in the second half: 359.9 ± 6.3 vs 374.7 ± 6.6 kcal (p = 0.006), and averaged to be moderate energy intensity (5 METs) with predominant utilization of the aerobic energy system. In total, during 67% of match-play the intensity was equal or lower than 3.8 METs and in 33% it was higher than 9.8 METs. The pattern of movement observed in the present study confirms that soccer refereeing may be considered as a highly intermittent exercise mode. The high to low-intensity activity ratio may be defined as 1:7.1. In conclusion, referees officiating in professional soccer matches in Brazil should perform a physical conditioning regime that provides the stamina required at this level and consume appropriate and adequate nutrition to meet the energetic demands for match-play. Key pointsIn order to elaborate a diet that sufficiently restores the athlete’s energy expenditure during training and/or competition, the first step would be to measure energy expenditure during activity.We observed that during officials matches soccer referees perform physical aerobic activities of low and moderate intensity, and present a significant decline in energy expenditure between the first and second half.The pattern of movement observed in the present report confirms that soccer referees, like players undertake intermittent type exercise.Nutritional habits of soccer referees must be adapted to their daily physical activities, short training periods and moderate energy intensity physical activity, on average, during match refereeing. PMID:24149899

Energy expenditure and intensity of physical activity in soccer referees during match-play.

PubMed

da Silva, Alberto Inácio; Fernandes, Luiz Cláudio; Fernandez, Ricardo

2008-01-01

The aim of this study was to determine the caloric expenditure and the intensity of physical activities performed by official soccer referees during a match expressed in Metabolic Equivalent (METs). The physical activity of referees accredited by CBF (Brazilian Confederation of Soccer) was video-recorded during twenty-nine official games of Paraná Championship (Brasil), Series A and B of the 2005/2006. Computerized video analysis was used to determine the time spent in 6 locomotor activities (standing still, walking, jogging, backwards running, running and sprint). The frequency and duration of each activity were recorded and these data were utilized to calculate the distance covered by the referee. Energy expenditure values were estimated, utilizing specific equations, from the time players spent in each motor activity. The referees observed in this study had a mean age of 38.9 ± 3.8 years, body mass of 86.1 ± 7.1 kg, stature of 1.80 ± 0.07 m and a body mass index of 26.5 ± 0.6 kg·m(-2). During match-play, referees covered an average distance of 9155.4 ± 70.3 meters (8411 - 9765), with a mean energy expenditure of 734.7 ± 65 kcal. This energy expenditure was significantly reduced in the second half: 359.9 ± 6.3 vs 374.7 ± 6.6 kcal (p = 0.006), and averaged to be moderate energy intensity (5 METs) with predominant utilization of the aerobic energy system. In total, during 67% of match-play the intensity was equal or lower than 3.8 METs and in 33% it was higher than 9.8 METs. The pattern of movement observed in the present study confirms that soccer refereeing may be considered as a highly intermittent exercise mode. The high to low-intensity activity ratio may be defined as 1:7.1. In conclusion, referees officiating in professional soccer matches in Brazil should perform a physical conditioning regime that provides the stamina required at this level and consume appropriate and adequate nutrition to meet the energetic demands for match-play. Key pointsIn order to elaborate a diet that sufficiently restores the athlete's energy expenditure during training and/or competition, the first step would be to measure energy expenditure during activity.We observed that during officials matches soccer referees perform physical aerobic activities of low and moderate intensity, and present a significant decline in energy expenditure between the first and second half.The pattern of movement observed in the present report confirms that soccer referees, like players undertake intermittent type exercise.Nutritional habits of soccer referees must be adapted to their daily physical activities, short training periods and moderate energy intensity physical activity, on average, during match refereeing.

Wireless device for activation of an underground shock wave absorber

NASA Astrophysics Data System (ADS)

Chikhradze, M.; Akhvlediani, I.; Bochorishvili, N.; Mataradze, E.

2011-10-01

The paper describes the mechanism and design of the wireless device for activation of energy absorber for localization of blast energy in underground openings. The statistics shows that the greatest share of accidents with fatal results associate with explosions in coal mines due to aero-methane and/or air-coal media explosion. The other significant problem is terrorist or accidental explosions in underground structures. At present there are different protective systems to reduce the blast energy. One of the main parts of protective Systems is blast Identification and Registration Module. The works conducted at G. Tsulukidze Mining Institute of Georgia enabled to construct the wireless system of explosion detection and mitigation of shock waves. The system is based on the constant control on overpressure. The experimental research continues to fulfill the system based on both threats, on the constant control on overpressure and flame parameters, especially in underground structures and coal mines. Reaching the threshold value of any of those parameters, the system immediately starts the activation. The absorber contains a pyrotechnic device ensuring the discharge of dispersed water. The operational parameters of wireless device and activation mechanisms of pyrotechnic element of shock wave absorber are discussed in the paper.

Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen.

PubMed

Andersen, J; Voute, A; Mihrin, D; Heimdal, J; Berg, R W; Torsson, M; Wugt Larsen, R

2017-06-28

The true global potential energy minimum configuration of the formaldehyde dimer (CH 2 O) 2 , including the presence of a single or a double weak intermolecular CH⋯O hydrogen bond motif, has been a long-standing subject among both experimentalists and theoreticians as two different energy minima conformations of C s and C 2h symmetry have almost identical energies. The present work demonstrates how the class of large-amplitude hydrogen bond vibrational motion probed in the THz region provides excellent direct spectroscopic observables for these weak intermolecular CH⋯O hydrogen bond motifs. The combination of concentration dependency measurements, observed isotopic spectral shifts associated with H/D substitutions and dedicated annealing procedures, enables the unambiguous assignment of three large-amplitude infrared active hydrogen bond vibrational modes for the non-planar C s configuration of (CH 2 O) 2 embedded in cryogenic neon and enriched para-hydrogen matrices. A (semi)-empirical value for the change of vibrational zero-point energy of 5.5 ± 0.3 kJ mol -1 is proposed for the dimerization process. These THz spectroscopic observations are complemented by CCSD(T)-F12/aug-cc-pV5Z (electronic energies) and MP2/aug-cc-pVQZ (force fields) electronic structure calculations yielding a (semi)-empirical value of 13.7 ± 0.3 kJ mol -1 for the dissociation energy D 0 of this global potential energy minimum.

Probing the global potential energy minimum of (CH2O)2: THz absorption spectrum of (CH2O)2 in solid neon and para-hydrogen

NASA Astrophysics Data System (ADS)

Andersen, J.; Voute, A.; Mihrin, D.; Heimdal, J.; Berg, R. W.; Torsson, M.; Wugt Larsen, R.

2017-06-01

The true global potential energy minimum configuration of the formaldehyde dimer (CH2O)2, including the presence of a single or a double weak intermolecular CH⋯O hydrogen bond motif, has been a long-standing subject among both experimentalists and theoreticians as two different energy minima conformations of Cs and C2h symmetry have almost identical energies. The present work demonstrates how the class of large-amplitude hydrogen bond vibrational motion probed in the THz region provides excellent direct spectroscopic observables for these weak intermolecular CH⋯O hydrogen bond motifs. The combination of concentration dependency measurements, observed isotopic spectral shifts associated with H/D substitutions and dedicated annealing procedures, enables the unambiguous assignment of three large-amplitude infrared active hydrogen bond vibrational modes for the non-planar Cs configuration of (CH2O)2 embedded in cryogenic neon and enriched para-hydrogen matrices. A (semi)-empirical value for the change of vibrational zero-point energy of 5.5 ± 0.3 kJ mol-1 is proposed for the dimerization process. These THz spectroscopic observations are complemented by CCSD(T)-F12/aug-cc-pV5Z (electronic energies) and MP2/aug-cc-pVQZ (force fields) electronic structure calculations yielding a (semi)-empirical value of 13.7 ± 0.3 kJ mol-1 for the dissociation energy D0 of this global potential energy minimum.

Energy intensity modeling for wastewater treatment technologies.

PubMed

Molinos-Senante, María; Sala-Garrido, Ramón; Iftimi, Adina

2018-07-15

Wastewater treatment plants (WWTPs) are energy intensive facilities; therefore increased pressure has been placed on managers and policy makers to reduce the facilities' energy use. Several studies were conducted to compare the energy intensity (EI) of WWTPs, which showed large dispersion in EI among the facilities. In the present study, the degree EI influenced WWTPs was tested using a set of technical variables by modeling the EI of a 305 WWTP sample grouped into five secondary treatment technologies. Results indicated the following two major findings: i) WWTPs using conventional activated sludge, extended aeration, trickling biofilters, and biodisks exhibited significant economies of scale in energy use; and ii) pollutant removal efficiency demonstrated low impacts on WWTP EI. The methodology and results of this study are of value to policy makers in planning new WWTPs and developing management plans to improve energy efficiency of wastewater treatment. Copyright © 2018. Published by Elsevier B.V.

Resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of 3,5-difluorophenol

NASA Astrophysics Data System (ADS)

Peng, Wei Chih; Wu, Pei Ying; Tzeng, Shen Yuan; Tzeng, Wen Bih

2018-05-01

The first electronic transition and adiabatic ionization energies of 3,5-difluorophenol (35DFP) have been identified as 37614 cm-1 and 72468 cm-1, respectively. These energy values of 35DFP are marginally higher than those of other positional isomers of difluorophenols (25DFP, 34DFP, and 24DFP). The observed active vibrations are primarily due to the in-plane and out-of-plane ring deformation and substituent-sensitive bending motions in the electronically excited (S1) and cationic ground (D0) states.

V.L.A. Observations of Solar-Active Regions. I. The Slowly Varying Component,

DTIC Science & Technology

1980-08-01

bremsstrahlung accounts for the highly polarized radiation. In this situation the magnetic energy 2 % 4 -3 density of H /(8T) 10 erg cm vastly exceeds the...equipartition value inferred from the virial theorem, for the thermal kinetic energy density in -3 the "coronal condensations" is 3N kT 5 erg cm . It...Boston: D. Reidel). Kundu, M.R., 1959a, Ann. Ap., 22, 1. Kundu, M.R., 1959b, "Etude Interferometrique des Sources d’Activite Solaire sur 3 cm de

Trapping-mediated dissociative chemisorption of C3H8 and C3D8 on Ir(110)

NASA Astrophysics Data System (ADS)

Kelly, D.; Weinberg, W. H.

1996-07-01

We have employed molecular beam techniques to investigate the molecular trapping and trapping-mediated dissociative chemisorption of C3H8 and C3D8 on Ir(110) at low beam translational energies, Ei≤5 kcal/mol, and surface temperatures, Ts, from 85 to 1200 K. For Ts=85 K, C3H8 is molecularly adsorbed on Ir(110) with a trapping probability, ξ, equal to 0.94 at Ei=1.6 kcal/mol and ξ=0.86 at Ei=5 kcal/mol. At Ei=1.9 kcal/mol and Ts=85 K, ξ of C3D8 is equal to 0.93. From 150 K to approximately 700 K, the initial probabilities of dissociative chemisorption of propane decrease with increasing Ts. For Ts from 700 to 1200 K, however, the initial probability of dissociative chemisorption maintains the essentially constant value of 0.16. These observations are explained within the context of a kinetic model which includes both C-H (C-D) and C-C bond cleavage. Below 450 K propane chemisorption on Ir(110) arises essentially solely from C-H (C-D) bond cleavage, an unactivated mechanism (with respect to a gas-phase energy zero) for this system, which accounts for the decrease in initial probabilities of chemisorption with increasing Ts. With increasing Ts, however, C-C bond cleavage, the activation energy of which is greater than the desorption energy of physically adsorbed propane, increasingly contributes to the measured probability of dissociative chemisorption. The activation energies, referenced to the bottom of the physically adsorbed molecular well, for C-H and C-C bond cleavage for C3H8 on Ir(110) are found to be Er,CH=5.3±0.3 kcal/mol and Er,CC=9.9±0.6 kcal/mol, respectively. The activation energies for C-D and C-C bond cleavage for C3D8 on Ir(110) are 6.3±0.3 kcal/mol and 10.5±0.6 kcal/mol, respectively. The desorption activation energy of propane from Ir(110) is approximately 9.5 kcal/mol. These activation energies are compared to activation energies determined recently for ethane and propane adsorption on Ir(111), Ru(001), and Pt(110)-(1×2), and ethane activation on Ir(110).

Consumption Behavior Analytics-Aided Energy Forecasting and Dispatch

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

Zhang, Yingchen; Yang, Rui; Jiang, Huaiguang

For decades, electricity customers have been treated as mere recipients of electricity in vertically integrated power systems. However, as customers have widely adopted distributed energy resources and other forms of customer participation in active dispatch (such as demand response) have taken shape, the value of mining knowledge from customer behavior patterns and using it for power system operation is increasing. Further, the variability of renewable energy resources has been considered a liability to the grid. However, electricity consumption has shown the same level of variability and uncertainty, and this is sometimes overlooked. This article investigates data analytics and forecasting methodsmore » to identify correlations between electricity consumption behavior and distributed photovoltaic (PV) output. The forecasting results feed into a predictive energy management system that optimizes energy consumption in the near future to balance customer demand and power system needs.« less

Thermal stability and degradation kinetics of kenaf/sol-gel silica hybrid

NASA Astrophysics Data System (ADS)

Yusof, F. A. M.; Hashim, A. S.; Tajudin, Z.

2017-12-01

Thermal stability and degradation kinetics of kenaf/sol-gel silica hybrid materials was investigated by thermogravimetric analysis (TGA). Model-free iso-conversion Flynn-Wall-Ozawa (FWO) and Coats-Redfern-modified (CRm) were chosen to evaluate the activation energy of the kenaf (KF) and kenaf/sol-gel silica (KFS) at heating rates (β) of 10, 20, 30 and 40 °C/min. The results shows that an apparent activation energy was increased for the kenaf/sol-gel silica hybrid (211.59 kJ/mol for FWO and 191.55 kJ/mol for CRm) as compared to kenaf fiber (202.84 kJ/mol for FWO and 186.20 kJ/mol for CRm). Other parameters such as integral procedure decomposition temperature (IPDT), final residual weight (Rf), temperature of maximum degradation rate (Tmax) and residual at maximum temperature (RTmax) were obtained from TGA curves, additionally confirmed the thermal stability of the kenaf/sol-gel silica hybrid. These activation energy values and other findings developed the simplified approach in order to understand the thermal stability and degradation kinetics behavior of kenaf/sol-gel silica hybrid materials.

The kinetic analysis of the pyrolysis of agricultural residue under non-isothermal conditions.

PubMed

Gai, Chao; Dong, Yuping; Zhang, Tonghui

2013-01-01

The study concerns the pyrolysis kinetics of agricultural wastes, corn straw (CS) and rice husk (RH). Thermogravimetric experiments were carried out in a thermogravimetric analyzer under inert conditions, and operated at different heating rates ranging from 5 to 40K/min. As the increment of heating rates, the variations of characteristic parameters from the TG-DTG curves were determined. Iso-conversional Starink approach and Avrami theory were used to evaluate the kinetic parameters, including apparent activation energy and reaction order. For the range of conversion fraction investigated (20-80%), the apparent activation energy of CS initially increased from 98.715 to 148.062 kJ/mol and then decreased to 144.387 kJ/mol afterwards, whilst the apparent activation energy of RH increased gradually from 50.492 to 88.994 kJ/mol. With varied temperatures (517-697 K), the corresponding value of reaction order was increased from 0.288 and 0.359 to 0.441 and 0.692, along with a decrease to 0.306 and 0.445, respectively. Copyright © 2012 Elsevier Ltd. All rights reserved.

Investigation of 3He-induced reactions on natural Ti for nuclear analytical and radionuclide production purposes

NASA Astrophysics Data System (ADS)

Ditrói, F.; Tárkányi, F.; Ali, M. A.; Andó, L.; Heselius, S.-J.; Shubin, Yu.; Youxiang, Zhuang; Mustafa, M. G.

2000-07-01

Excitation Russian Federation functions of 3He-induced nuclear reactions producing 43,44m,46,47,48Sc, 48V, 48,49,51Cr were measured up to 36 MeV bombarding energy by using the stacked-foil technique on different medium-energy accelerators. The results were compared with the data (cross-section, thick-target yield, activity-distribution functions, …) from the literature, model calculations and other measurements. Earlier measurements at higher energies up to 135 MeV are also plotted to complete the database for 3He-reactions on natural Ti. The new experimental and literature data were compared with the predictions of different model calculations for the 48V producing reactions. The selected experimental data sets were fitted using different methods to obtain recommended values. The measurements and compilation proved, that the 3He induced reactions on natural titanium, especially those leading to 48V and 48Cr are especially useful for monitoring, for activation analysis and for Thin Layer Activation (TLA) purposes. Production of 48V as a radiotracer is also recommended.

AE Geomagnetic Index Predictability for High Speed Solar Wind Streams: A Wavelet Decomposition Technique

NASA Technical Reports Server (NTRS)

Guarnieri, Fernando L.; Tsurutani, Bruce T.; Hajra, Rajkumar; Echer, Ezequiel; Gonzalez, Walter D.; Mannucci, Anthony J.

2014-01-01

High speed solar wind streams cause geomagnetic activity at Earth. In this study we have applied a wavelet interactive filtering and reconstruction technique on the solar wind magnetic field components and AE index series to allowed us to investigate the relationship between the two. The IMF Bz component was found as the most significant solar wind parameter responsible by the control of the AE activity. Assuming magnetic reconnection associated to southward directed Bz is the main mechanism transferring energy into the magnetosphere, we adjust parameters to forecast the AE index. The adjusted routine is able to forecast AE, based only on the Bz measured at the L1 Lagrangian point. This gives a prediction approximately 30-70 minutes in advance of the actual geomagnetic activity. The correlation coefficient between the observed AE data and the forecasted series reached values higher than 0.90. In some cases the forecast reproduced particularities observed in the signal very well.The high correlation values observed and the high efficacy of the forecasting can be taken as a confirmation that reconnection is the main physical mechanism responsible for the energy transfer during HILDCAAs. The study also shows that the IMF Bz component low frequencies are most important for AE prediction.

Evidence of Significant Energy Input in the Late Phase of a Solar Flare from NuSTAR X-Ray Observations

NASA Astrophysics Data System (ADS)

Kuhar, Matej; Krucker, Säm; Hannah, Iain G.; Glesener, Lindsay; Saint-Hilaire, Pascal; Grefenstette, Brian W.; Hudson, Hugh S.; White, Stephen M.; Smith, David M.; Marsh, Andrew J.; Wright, Paul J.; Boggs, Steven E.; Christensen, Finn E.; Craig, William W.; Hailey, Charles J.; Harrison, Fiona A.; Stern, Daniel; Zhang, William W.

2017-01-01

We present observations of the occulted active region AR 12222 during the third Nuclear Spectroscopic Telescope ARray (NuSTAR) solar campaign on 2014 December 11, with concurrent Solar Dynamics Observatory (SDO)/AIA and FOXSI-2 sounding rocket observations. The active region produced a medium-size solar flare 1 day before the observations, at ˜18 UT on 2014 December 10, with the post-flare loops still visible at the time of NuSTAR observations. The time evolution of the source emission in the SDO/AIA 335 Å channel reveals the characteristics of an extreme-ultraviolet late-phase event, caused by the continuous formation of new post-flare loops that arch higher and higher in the solar corona. The spectral fitting of NuSTAR observations yields an isothermal source, with temperature 3.8-4.6 MK, emission measure (0.3-1.8) × 1046 cm-3, and density estimated at (2.5-6.0) × 108 cm-3. The observed AIA fluxes are consistent with the derived NuSTAR temperature range, favoring temperature values in the range of 4.0-4.3 MK. By examining the post-flare loops’ cooling times and energy content, we estimate that at least 12 sets of post-flare loops were formed and subsequently cooled between the onset of the flare and NuSTAR observations, with their total thermal energy content an order of magnitude larger than the energy content at flare peak time. This indicates that the standard approach of using only the flare peak time to derive the total thermal energy content of a flare can lead to a large underestimation of its value.

EVIDENCE OF SIGNIFICANT ENERGY INPUT IN THE LATE PHASE OF A SOLAR FLARE FROM NuSTAR X-RAY OBSERVATIONS

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

Kuhar, Matej; Krucker, Säm; Hannah, Iain G.

We present observations of the occulted active region AR 12222 during the third Nuclear Spectroscopic Telescope ARray ( NuSTAR ) solar campaign on 2014 December 11, with concurrent Solar Dynamics Observatory ( SDO )/AIA and FOXSI-2 sounding rocket observations. The active region produced a medium-size solar flare 1 day before the observations, at ∼18 UT on 2014 December 10, with the post-flare loops still visible at the time of NuSTAR observations. The time evolution of the source emission in the SDO/ AIA 335 Å channel reveals the characteristics of an extreme-ultraviolet late-phase event, caused by the continuous formation of newmore » post-flare loops that arch higher and higher in the solar corona. The spectral fitting of NuSTAR observations yields an isothermal source, with temperature 3.8–4.6 MK, emission measure (0.3–1.8) × 10{sup 46} cm{sup −3}, and density estimated at (2.5–6.0) × 10{sup 8} cm{sup −3}. The observed AIA fluxes are consistent with the derived NuSTAR temperature range, favoring temperature values in the range of 4.0–4.3 MK. By examining the post-flare loops’ cooling times and energy content, we estimate that at least 12 sets of post-flare loops were formed and subsequently cooled between the onset of the flare and NuSTAR observations, with their total thermal energy content an order of magnitude larger than the energy content at flare peak time. This indicates that the standard approach of using only the flare peak time to derive the total thermal energy content of a flare can lead to a large underestimation of its value.« less

Evidence of Significant Energy Input in the Late Phase of A Solar Flare from NuSTAR X-Ray Observations

NASA Technical Reports Server (NTRS)

Kuhar, Matej; Krucker, Sam; Hannah, Iain G.; Glesener, Lindsay; Saint-Hilaire, Pascal; Grefenstette, Brian W.; Hudson, Hugh S.; White, Stephen M.; Smith, David M.; Marsh, Andrew J.;

A radioluminescent nuclear battery using volumetric configuration: 63Ni solution/ZnS:Cu,Al/InGaP.

PubMed

Russo, Johnny; Litz, Marc; Ray, William; Smith, Brenda; Moyers, Richard

2017-12-01

Energy dense power sources are critical to the development of compact, remote sensors for terrestrial and space applications. Nuclear batteries using β - -emitting radioisotopes possess energy densities 1000 times greater than chemical batteries. Their power generation is a function of β - flux saturation point relative to the planar (2D) configuration, β - range, and semiconductor converter. An approach to increase power density in a beta-photovoltaic (β-PV) nuclear battery is described. By using volumetric (3D) configuration, the radioisotope, nickel-63 ( 63 Ni) in a chloride solution was integrated in a phosphor film (ZnS:Cu,Al) where the β - energy is converted into optical energy. The optical energy was converted to electrical energy via an indium gallium phosphate (InGaP) photovoltaic (PV) cell, which was optimized for low light illumination and closely matched to radioluminescence (RL) spectrum. With 15mCi of 63 Ni activity, the 3D configuration energy values surpassed 2D configuration results. The highest total power conversion efficiency (η t ) of 3D configuration was 0.289% at 200µm compared 0.0638% for 2D configuration at 50µm. The highest electrical power and η t for the 3D configuration were 3.35 nW e /cm 2 at an activity of 30mCi and 0.289% at an activity of 15mCi, respectively. By using 3D configuration, the interaction space between the radioisotope source and scintillation material increased, allowing for significant electrical energy output, relative to the 2D configuration. These initial results represent a first step to increase nuclear battery power density from microwatts to milliwatts per 1000cm 3 with the implementation of higher energy β - sources. Published by Elsevier Ltd.

Comparison of energy expenditure to walk or run a mile in adult normal weight and overweight men and women.

PubMed

Loftin, Mark; Waddell, Dwight E; Robinson, James H; Owens, Scott G

2010-10-01

We compared the energy expenditure to walk or run a mile in adult normal weight walkers (NWW), overweight walkers (OW), and marathon runners (MR). The sample consisted of 19 NWW, 11 OW, and 20 MR adults. Energy expenditure was measured at preferred walking speed (NWW and OW) and running speed of a recently completed marathon. Body composition was assessed via dual-energy x-ray absorptiometry. Analysis of variance was used to compare groups with the Scheffe's procedure used for post hoc analysis. Multiple regression analysis was used to predict energy expenditure. Results that indicated OW exhibited significantly higher (p < 0.05) mass and fat weight than NWW or MR. Similar values were found between NWW and MR. Absolute energy expenditure to walk or run a mile was similar between groups (NWW 93.9 ± 15.0, OW 98.4 ± 29.9, MR 99.3 ± 10.8 kcal); however, significant differences were noted when energy expenditure was expressed relative to mass (MR > NWW > OW). When energy expenditure was expressed per kilogram of fat-free mass, similar values were found across groups. Multiple regression analysis yielded mass and gender as significant predictors of energy expenditure (R = 0.795, SEE = 10.9 kcal). We suggest that walking is an excellent physical activity for energy expenditure in overweight individuals that are capable of walking without predisposed conditions such as osteoarthritis or cardiovascular risk factors. Moreover, from a practical perspective, our regression equation (kcal = mass (kg) × 0.789 - gender (men = 1, women = 2) × 7.634 + 51.109) allows for the prediction of energy expenditure for a given distance (mile) rather than predicting energy expenditure for a given time (minutes).

Variability in HOMA-IR, lipoprotein profile and selected hormones in young active men.

PubMed

Keska, Anna; Lutoslawska, Grazyna; Czajkowska, Anna; Tkaczyk, Joanna; Mazurek, Krzysztof

2013-01-01

Resistance to insulin actions is contributing to many metabolic disturbances. Such factors as age, sex, nutrition, body fat, and physical activity determine body insulin resistance. Present study attempted to asses insulin resistance and its metabolic effects with respect to energy intake in young, lean, and active men. A total of 87 men aged 18-23 participated in the study. Plasma levels of glucose, insulin, lipoproteins, cortisol, and TSH were determined. Insulin resistance was expressed as Homeostasis Model Assessment for Insulin Resistance (HOMA-IR) and calculated using homeostatic model. The median value of HOMA-IR (1.344) was used to divide subjects into two groups. Men did not differ in anthropometric parameters, daily physical activity, and plasma TSH and cortisol levels. However, in men with higher HOMA-IR significantly lower daily energy intake was observed concomitantly with higher TG, TC, and HDL-C concentrations in plasma versus their counterparts with lower HOMA-IR. Exclusively in subjects with higher HOMA-IR significant and positive correlation was noted between HOMA-IR and TC and LDL-C. We concluded that despite a normal body weight and physical activity, a subset of young men displayed unfavorable changes in insulin sensitivity and lipid profile, probably due to insufficient energy intake.

The energy cost of triglyceride-fatty acid recycling in nonobese subjects after an overnight fast and four days of starvation.

PubMed

Elia, M; Zed, C; Neale, G; Livesey, G

1987-03-01

The basal blood glycerol concentration was determined and the rate of glycerol turnover was assessed by a nonradioactive infusion technique in six healthy nonobese adults after an overnight fast and again after four days of total starvation. Simultaneously, estimates of total energy expenditure and net fat oxidation were made from measurements of oxygen consumption, carbon dioxide production, and urinary nitrogen excretion. The data were combined to provide quantitative estimates of the activity of the triglyceride/fatty acid cycle. The basal concentration of glycerol in venous blood rose from a mean value of 54 +/- 8 mumol/L (SEM) before starvation to 154 +/- 5 mumol/L on day 4 of starvation. Glycerol turnover rates correlated well with the basal blood glycerol concentration (r = .95) and increased from a mean value of 115 +/- 17 mumol/min before starvation (equivalent to mobilization of about 3.95 kJ triglyceride/min) to 304 +/- 20 mumol/min (equivalent to mobilization of about 18.41 kJ/min). The estimated rate of net fat oxidation was 3.00 +/- 0.47 kJ/min before starvation and 4.00 +/- 0.14 kJ/min on day +4 of starvation. The rate of triglyceride energy recycling or rate of deposition of triglyceride energy into fat stores was calculated from the difference in the rate of fat energy mobilization and the rate of energy released during net fat oxidation. The values were found to be 0.94 +/- 0.26 kJ/min before starvation and 6.29 +/- 0.54 kJ/min on day +4 of starvation.(ABSTRACT TRUNCATED AT 250 WORDS)

Ultraviolet and solar photocatalytic ozonation of municipal wastewater: Catalyst reuse, energy requirements and toxicity assessment.

PubMed

Mecha, Achisa C; Onyango, Maurice S; Ochieng, Aoyi; Momba, Maggy N B

2017-11-01

The present study evaluated the treatment of municipal wastewater containing phenol using solar and ultraviolet (UV) light photocatalytic ozonation processes to explore comparative performance. Important aspects such as catalyst reuse, mineralization of pollutants, energy requirements, and toxicity of treated wastewater which are crucial for practical implementation of the processes were explored. The activity of the photocatalysts did not change significantly even after three consecutive uses despite approximately 2% of the initial quantity of catalyst being lost in each run. Analysis of the change in average oxidation state (AOS) demonstrated the formation of more oxidized degradation products (ΔAOS values of 1.0-1.7) due to mineralization. The energy requirements were determined in terms of electrical energy per order (E EO ) and the collector area per order (A CO ). The E EO (kWh m -3  Order -1 ) values were 26.2 for ozonation, 38-47 for UV photocatalysis and 7-22 for UV photocatalytic ozonation processes. On the other hand, A CO (m 2  m -3  order -1 ) values were 31-69 for solar photocatalysis and 8-13 for solar photocatalytic ozonation. Thus photocatalytic ozonation processes required less energy input compared to the individual processes. The cytotoxicity of the wastewater was analysed using the 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide (MTT) assay with Vero cells. The cell viability increased from 28.7% in untreated wastewater to 80% in treated wastewater; thus showing that the treated wastewater was less toxic. The effectiveness of photocatalytic ozonation, recovery and reusability of the photocatalysts, as well as detoxification of the wastewater make this low energy consumption process attractive for wastewater remediation. Copyright © 2017 Elsevier Ltd. All rights reserved.

The eMouveRecherche application competes with research devices to evaluate energy expenditure, physical activity and still time in free-living conditions.

PubMed

Guidoux, Romain; Duclos, Martine; Fleury, Gérard; Lacomme, Philippe; Lamaudière, Nicolas; Saboul, Damien; Ren, Libo; Rousset, Sylvie

2017-05-01

The proliferation of smartphones is creating new opportunities to monitor and interact with human subjects in free-living conditions since smartphones are familiar to large segments of the population and facilitate data collection, transmission and analysis. From accelerometry data collected by smartphones, the present work aims to estimate time spent in different activity categories and the energy expenditure in free-living conditions. Our research encompasses the definition of an energy-saving function (Pred EE ) considering four physical categories of activities (still, light, moderate and vigorous), their duration and metabolic cost (MET). To create an efficient discrimination function, the method consists of classifying accelerometry-transformed signals into categories and of associating each category with corresponding Metabolic Equivalent Tasks. The performance of the Pred EE function was compared with two previously published functions (f(η,d)aedes,f(η,d)nrjsi), and with two dedicated sensors (Armband® and Actiheart®) in free-living conditions over a 12-h monitoring period using 30 volunteers. Compared to the two previous functions, Pred EE was the only one able to provide estimations of time spent in each activity category. In relative value, all the activity categories were evaluated similarly to those given by Armband®. Compared to Actiheart®, the function underestimated still activities by 10.1% and overestimated light- and moderate-intensity activities by 7.9% and 4.2%, respectively. The total energy expenditure error produced by Pred EE compared to Armband® was lower than those given by the two previous functions (5.7% vs. 14.1% and 17.0%). Pred EE provides the user with an accurate physical activity feedback which should help self-monitoring in free-living conditions. Copyright © 2017 Elsevier Inc. All rights reserved.

Deuteron spin-lattice relaxation in the presence of an activation energy distribution: application to methanols in zeolite NaX.

PubMed

Stoch, G; Ylinen, E E; Birczynski, A; Lalowicz, Z T; Góra-Marek, K; Punkkinen, M

2013-02-01

A new method is introduced for analyzing deuteron spin-lattice relaxation in molecular systems with a broad distribution of activation energies and correlation times. In such samples the magnetization recovery is strongly non-exponential but can be fitted quite accurately by three exponentials. The considered system may consist of molecular groups with different mobility. For each group a Gaussian distribution of the activation energy is introduced. By assuming for every subsystem three parameters: the mean activation energy E(0), the distribution width σ and the pre-exponential factor τ(0) for the Arrhenius equation defining the correlation time, the relaxation rate is calculated for every part of the distribution. Experiment-based limiting values allow the grouping of the rates into three classes. For each class the relaxation rate and weight is calculated and compared with experiment. The parameters E(0), σ and τ(0) are determined iteratively by repeating the whole cycle many times. The temperature dependence of the deuteron relaxation was observed in three samples containing CD(3)OH (200% and 100% loading) and CD(3)OD (200%) in NaX zeolite and analyzed by the described method between 20K and 170K. The obtained parameters, equal for all the three samples, characterize the methyl and hydroxyl mobilities of the methanol molecules at two different locations. Copyright © 2012 Elsevier Inc. All rights reserved.

Comparison of sliced lungs with whole lung sets for a torso phantom measured with Ge detectors using Monte Carlo simulations (MCNP).

PubMed

Kramer, Gary H; Guerriere, Steven

2003-02-01

Lung counters are generally used to measure low energy photons (<100 keV). They are usually calibrated with lung sets that are manufactured from a lung tissue substitute material that contains homogeneously distributed activity; however, it is difficult to verify either the activity in the phantom or the homogeneity of the activity distribution without destructive testing. Lung sets can have activities that are as much as 25% different from the expected value. An alternative method to using whole lungs to calibrate a lung counter is to use a sliced lung with planar inserts. Experimental work has already indicated that this alternative method of calibration can be a satisfactory substitute. This work has extended the experimental study by the use of Monte Carlo simulation to validate that sliced and whole lungs are equivalent. It also has determined the optimum slice thicknesses that separate the planar sources in the sliced lung. Slice thicknesses have been investigated in the range of 0.5 cm to 9.0 cm and at photon energies from 17 keV to 1,000 keV. Results have shown that there is little difference between sliced and whole lungs at low energies providing that the slice thickness is 2.0 cm or less. As the photon energy rises the slice thickness can increase substantially with no degradation on equivalence.

Effective moisture diffusivity and activation energy of rambutan seed under different drying methods to promote storage stability

NASA Astrophysics Data System (ADS)

Ahmad, So'bah; Shamsul Anuar, Mohd; Saleena Taip, Farah; Shamsudin, Rosnah; M, Siti Roha A.

2017-05-01

The effects of two drying methods, oven and microwave drying on the effective moisture diffusivity and activation energy of rambutan seed were studied. Effective moisture diffusivity and activation energy are the main indicators used for moisture movement within the material. Hence, it is beneficial to determine an appropriate drying method to attain a final moisture content of rambutan seed that potentially could be used as secondary sources in the industry. An appropriate final moisture content will provide better storage stability that can extend the lifespan of the rambutan seed. The rambutan seeds were dried with two drying methods (oven and microwave) at two level of the process variables (oven temperature; 40°C and 60°C and microwave power; 250W and 1000W) at constant initial moisture contents. The result showed that a higher value of effective moisture diffusivity and less activation energy were observed in microwave drying compared to oven drying. This finding portrays microwave drying expedites the moisture removal to achieve the required final moisture content and the most appropriate drying method for longer storage stability for rambutan seed. With respect to the process variables; higher oven temperatures and lower microwave powers also exhibit similar trends. Hopefully, this study would provide a baseline data to determine an appropriate drying method for longer storage period for turning waste to by-products.

Tunable porous structure of carbon nanosheets derived from puffed rice for high energy density supercapacitors

NASA Astrophysics Data System (ADS)

Hou, Jianhua; Jiang, Kun; Tahir, Muhammad; Wu, Xiaoge; Idrees, Faryal; Shen, Ming; Cao, Chuanbao

2017-12-01

The development of green and clean synthetic techniques to overcome energy requirements have motivated the researchers for the utilization of sustainable biomass. Driven by this desire we choose rice as starting materials source. After the explosion effect, the precursor is converted into puffed rice with a honeycomb-like structures composed of thin sheets. These honeycomb-like macrostructures, effectively prevent the cross-linking tendency towards the adjacent nanosheets during activation process. Furthermore, tuneable micro/mesoporous structures with ultrahigh specific surface areas (SBET) are successfully designed by KOH activation. The highest SBET of 3326 m2 g-1 with optimized proportion of small-mesopores is achieved at 850 °C. The rice-derived porous N-doped carbon nanosheets (NCS-850) are used as the active electrode materials for supercapacitors. It exhibites high specific capacitance specifically of 218 F g-1 at 80 A g-1 in 6 M KOH and a high-energy density of 104 Wh kg-1 (53 Wh L-1) in the ionic liquid electrolytes. These are the highest values among the reported biomass-derived carbon materials for the best of our knowledge. The present work demonstrates that the combination of "puffing effect" and common chemical activation can turn natural products such as rice into functional products with prospective applications in high-performance energy storage devices.

EMITTING ELECTRONS AND SOURCE ACTIVITY IN MARKARIAN 501

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

Mankuzhiyil, Nijil; Ansoldi, Stefano; Persic, Massimo

2012-07-10

We study the variation of the broadband spectral energy distribution (SED) of the BL Lac object Mrk 501 as a function of source activity, from quiescent to flaring. Through {chi}{sup 2}-minimization we model eight simultaneous SED data sets with a one-zone synchrotron self-Compton (SSC) model, and examine how model parameters vary with source activity. The emerging variability pattern of Mrk 501 is complex, with the Compton component arising from {gamma}-e scatterings that sometimes are (mostly) Thomson and sometimes (mostly) extreme Klein-Nishina. This can be seen from the variation of the Compton to synchrotron peak distance according to source state. Themore » underlying electron spectra are faint/soft in quiescent states and bright/hard in flaring states. A comparison with Mrk 421 suggests that the typical values of the SSC parameters are different in the two sources: however, in both jets the energy density is particle-dominated in all states.« less

A detailed analysis of the energy levels configuration existing in the band gap of supersaturated silicon with titanium for photovoltaic applications

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

Pérez, E.; Dueñas, S.; Castán, H.

2015-12-28

The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (10{sup 13 }cm{sup -2} and 10{sup 14 }cm{sup -2}) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existencemore » of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around E{sub c}-425 and E{sub c}-275 meV for implantation doses of 10{sup 13 }cm{sup −2} and 10{sup 14 }cm{sup −2}, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, E{sub c} and E{sub c}-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known, the Meyer-Neldel rule typically appears in processes involving multiple excitations, like carrier capture and emission in deep levels, and it is generally observed in disordered systems. The obtained Meyer-Neldel energy value, 15.19 meV, is very close to the value obtained in multicrystalline silicon samples contaminated with iron (13.65 meV), meaning that this energy value could be associated to the phonons energy in this kind of substrates.« less

Thermogravimetric characteristics and kinetics of scrap tyre and Juglans regia shell co-pyrolysis.

PubMed

Uzun, B B; Yaman, E

2014-10-01

The degradation kinetics of Juglans regia shell, scrap tyre and their blends were investigated using a thermogravimetric analysis method. Experiments were performed under dynamic conditions and a nitrogen atmosphere in the range 293 to 973 K at different heating rates. During pyrolysis of J. regia shell three mass loss zones were specified as removal of water, decomposition of hemicelluloses and cellulose, and decomposition of lignin. The degradation curves of scrap tyre showed merely one stage which was due to decomposition of styrene butadiene rubber. The kinetic parameters were calculated using both Arrhenius and Coats-Redfern methods. By adopting the Arrhenius method, the average value of activation energies of J. regia shell, scrap tyre and their 1 : 1 blends were found to be 69.22, 71.48 and 47.03 kJ mol(-1), respectively. Additionally, by using the Coats-Redfern method, the average value of activation energies of J. regia shell, scrap tyre and their 1 : 1 blend were determined as 99.85, 78.72 and 63.81 kJ mol(-1), respectively. The addition of J. regia shell to scrap tyre caused a reduction in the activation energies. The difference of weight loss was measured to examine interactions between raw materials. The maximum difference between experimental and theoretical mass loss was 5% at about 648 K with a heating rate of 20 K min(-1). These results indicated a significant synergistic effect was available during co-pyrolysis of J. regia shell and scrap tyre in the high temperature region. © The Author(s) 2014.

The use of available potential energy to evaluate the impact of satellite data on numerical model analysis during FGGE

NASA Technical Reports Server (NTRS)

Horn, Lyle H.; Koehler, Thomas L.; Whittaker, Linda M.

1988-01-01

To evaluate the effect of the FGGE satellite observing system, the following two data sets were compared by examining the available potential energy (APE) and extratropical cyclone activity within the entire global domain during the first Special Observing Period: (1) the complete FGGE IIIb set, which incorporates satellite soundings, and (2) a NOSAT set which incorporates only conventional data. The time series of the daily total APEs indicate that NOSAT values are larger than the FGGE values, although in the Northern Hemisphere the differences are negligible. Analyses of cyclone scale features revealed only minor differences between the Northern Hemisphere FGGE and NOSAT analyses. On the other hand, substantial differences were revealed in the two Southern Hemisphere analyses, where the satellite soundings apparently add detail to the FGGE set.

Quantum effect on the energy levels of Eu2+ doped K2Ca2(SO4)3 nanoparticles.

PubMed

Salah, Numan; Habib, Sami S; Khan, Zishan H

2010-09-01

Quantum confinement effect on the energy levels of Eu(2+) doped K(2)Ca(2)(SO(4))(3) nanoparticles has been observed. The broad photoluminescence (PL) emission band of Eu(2+) doped K(2)Ca(2)(SO(4))(3) microcrystalline sample observed at ∼436 nm is found to split into two narrow well resolved bands, located at 422 and 445 nm in the nanostructure form of this material. This has been attributed to the reduction in the crystal field strength of the nanomaterials, which results in widening the energy band gap and splitting the broad 4f(6)5d energy level of Eu(2+). Energy band gap values of the micro and nanocrystalline K(2)Ca(2)(SO(4))(3) samples were also determined by measuring the UV-visible absorption spectra. These values are 3.34 and 3.44 eV for the micro and nanocrystalline samples, respectively. These remarkable results suggest that activators having wide emission bands might be subjected to weak crystal strength via nanostructure materials to modify their electronic transitions. This might prove a powerful technique for producing new-advanced materials for use in the fields of solid state lasers and optoelectronic devises.

H2CN+ and H2CNH+: New insight into the structure and dynamics from mass-selected threshold photoelectron spectra

NASA Astrophysics Data System (ADS)

Holzmeier, Fabian; Lang, Melanie; Hader, Kilian; Hemberger, Patrick; Fischer, Ingo

2013-06-01

In this paper, we reinvestigate the photoionization of nitrogen containing reactive intermediates of the composition H2CN and H2CNH, molecules of importance in astrochemistry and biofuel combustion. In particular, H2CN is also of considerable interest to theory, because of its complicated potential energy surface. The species were generated by flash pyrolysis, ionized with vacuum ultraviolet synchrotron radiation, and studied by mass-selected threshold photoelectron (TPE) spectroscopy. In the mass-selected TPE-spectrum of m/z = 28, contributions of all four isomers of H2CN were identified. The excitation energy to the triplet cation of the methylene amidogen radical H2CN was determined to be 12.32 eV. Considerable activity in the C-N mode of the cation is visible. Furthermore, we derived values for excitation into the triplet cations of 11.72 eV for cis-HCNH, 12.65 eV for trans-HCNH, and 11.21 eV for H2NC. The latter values are probably accurate to within one vibrational quantum. The spectrum features an additional peak at 10.43 eV that corresponds to excitation into the C2v-symmetric H2CN+. As this structure constitutes a saddle point, the peak is assigned to an activated complex on the singlet potential energy surface of the cation, corresponding to a hydrogen atom migration. For methanimine, H2CNH, the adiabatic ionization energy IEad was determined to be 9.99 eV and the vibrational structure of the spectrum was analyzed in detail. The uncertainty of earlier values that simply assigned the signal onset to the IEad is thus considerably reduced. The spectrum is dominated by the H-N-C bending mode ν1+ and the rocking mode ν3+. All experimental data were supported by calculations and Franck-Condon simulations.

Greater energy reduction in 6-n-propylthiouracil (PROP) super-tasters as compared to non-tasters during a lifestyle intervention.

PubMed

Coletta, Adriana; Bachman, Jessica; Tepper, Beverly J; Raynor, Hollie A

2013-04-01

Little is known as to how 6-n-propylthiouracil (PROP) taster status may influence changes in dietary intake in adults participating in a lifestyle intervention to assist with reducing weight. This secondary data analysis examined changes in energy, percent energy from macronutrients, and food group intake; physical activity; and body mass index (BMI) in super-tasters and non-tasters participating in two randomized controlled trials implementing a lifestyle obesity intervention. One trial focused on lowering energy density of the diet and the other trial focused on changing eating frequency. Overweight and obese participants (n = 57) who completed measures of dietary intake, physical activity, and anthropometrics at 0 and 3 months were included in the analyses. Taster status was determined at baseline: 46 non-tasters and 11 super-tasters. After controlling for condition assignment and baseline values, results indicated that a significantly greater reduction in energy intake occurred for super-tasters as compared to non-tasters (-1149 ± 561 kcal/day vs. -902 ± 660 kcal/day, p < 0.05). No other significant differences in changes in dietary intake, physical activity, or BMI were found. These results suggest that in situations of reducing energy intake, overweight and obese super-tasters may be more successful than overweight and obese non-tasters. More research is needed to understand the influence of taster-status on dietary change during a lifestyle intervention and how this may impact weight loss. Copyright © 2013 Elsevier Ltd. All rights reserved.

Improving Models of Photosynthetic Thermal Acclimation: Which Parameters are Most Important and How Many Should Be Modified?

NASA Astrophysics Data System (ADS)

Stinziano, J. R.; Way, D.; Bauerle, W.

2017-12-01

Photosynthetic temperature acclimation could strongly affect coupled vegetation-atmosphere feedbacks in the global carbon cycle, especially as the climate warms. Thermal acclimation of photosynthesis can be modelled as changes in the parameters describing the direct effect of temperature on photosynthetic capacity (activation energy, Ea; deactivation energy, Hd; entropy parameter, ΔS) or the basal value of photosynthetic capacity (i.e. photosynthetic capacity measured at 25 °C), however the impact of acclimating these parameters (individually or in combination) on vegetative carbon gain is relatively unexplored. Here we compare the ability of 66 photosynthetic temperature acclimation scenarios to improve predictions of a spatially explicit canopy carbon flux model, MAESTRA, for eddy covariance data from a loblolly pine forest. We show that: 1) incorporating seasonal temperature acclimation of basal photosynthetic capacity improves the model's ability to capture seasonal changes in carbon fluxes; 2) multifactor scenarios of photosynthetic temperature acclimation provide minimal (if any) improvement in model performance over single factor acclimation scenarios; 3) acclimation of enzyme activation energies should be restricted to the temperature ranges of the data from which the equations are derived; and 4) model performance is strongly affected by the choice of deactivation energy. We suggest that a renewed effort be made into understanding the thermal acclimation of enzyme activation and deactivation energies across broad temperature ranges to better understand the mechanisms underlying thermal photosynthetic acclimation.

Energy expenditure in caving

PubMed Central

Antoni, Giorgia; Marini, Elisabetta; Curreli, Nicoletta; Tuveri, Valerio; Comandini, Ornella; Cabras, Stefano; Gabba, Silvia; Madeddu, Clelia; Crisafulli, Antonio

2017-01-01

The aim of this study was to determine the energy expenditure of a group of cavers of both genders and different ages and experience during a 10 hour subterranean exploration, using portable metabolimeters. The impact of caving activity on body composition and hydration were also assessed through bioelectrical impedance, and nutritional habits of cavers surveyed. During cave activity, measured total energy expenditure (TEE) was in the range 225–287 kcal/h for women-men (MET = 4.1), respectively; subjects had an energy intake from food in the range 1000–1200 kcal, thus inadequate to restore lost calories. Bayesian statistical analysis estimated the effect of predictive variables on TEE, revealing that experienced subjects had a 5% lower TEE than the less skilled ones and that women required a comparatively larger energy expenditure than men to perform the same task. BIVA (bioelectrical impedance vector analysis) showed that subjects were within the range of normal hydration before and after cave activity, but bioelectrical changes indicated a reduction of extracellular water in men, which might result in hypo-osmolal dehydration in the case of prolonged underground exercise. All these facts should be considered when planning cave explorations, preparing training programs for subjects practising caving, and optimizing a diet for cavers. Further, information gathered through this study could be of value to reduce accidents in caves related to increase in fatigue. PMID:28158208

Orientation-dependent structural and photocatalytic properties of LaCoO3 epitaxial nano-thin films

NASA Astrophysics Data System (ADS)

Zhang, Yan-ping; Liu, Hai-feng; Hu, Hai-long; Xie, Rui-shi; Ma, Guo-hua; Huo, Ji-chuan; Wang, Hai-bin

2018-02-01

LaCoO3 epitaxial films were grown on (100), (110) and (111) oriented LaAlO3 substrates by the polymer-assisted deposition method. Crystal structure measurement and cross-section observation indicate that all the LaCoO3 films are epitaxially grown in accordance with the orientation of LaAlO3 substrates, with biaxial compressive strain in the ab plane. Owing to the different strain directions of CoO6 octahedron, the mean Co-O bond length increases by different amounts in (100), (110) and (111) oriented films compared with that of bulk LaCoO3, and the (100) oriented LaCoO3 has the largest increase. Photocatalytic degradation of methyl orange indicates that the order of photocatalytic activity of the three oriented films is (100) > (111) > (110). Combined with analysis of electronic nature and band structure for LaCoO3 films, it is found that the change of the photocatalytic activity is closely related to the crystal field splitting energy of Co3+ and Co-O binding energy. The increase in the mean Co-O bond length will decrease the crystal field splitting energy of Co3+ and Co-O binding energy and further reduce the value of band gap energy, thus improving the photocatalytic activity. This may also provide a clue for expanding the visible-light-induced photocatalytic application of LaCoO3.

Estimation of percentage body fat by dual-energy x-ray absorptiometry: evaluation by in vivo human elemental composition

PubMed Central

Wang, ZiMian; Heymsfield, Steven B; Chen, Zhao; Zhu, Shankuan; Pierson, Richard N

2010-01-01

Dual-energy x-ray absorptiometry (DXA) is widely applied for estimating body fat. The percentage of body mass as fat (%fat) is predicted from a DXA-estimated RST value defined as the ratio of soft tissue attenuation at two photon energies (e.g., 40 keV and 70 keV). Theoretically, the RST concept depends on the mass of each major element in the human body. The DXA RST values, however, have never been fully evaluated by measured human elemental composition. The present investigation evaluated the DXA RST value by the total body mass of 11 major elements and the DXA %fat by the five-component (5C) model, respectively. Six elements (i.e. C, N, Na, P, Cl and Ca) were measured by in vivo neutron activation analysis, and potassium (i.e. K) by whole-body 40K counting in 27 healthy adults. Models were developed for predicting the total body mass of four additional elements (i.e. H, O, Mg and S). The elemental content of soft tissue, after correction for bone mineral elements, was used to predict the RST values. The DXA RST values were strongly associated with the RST values predicted from elemental content (r = 0.976, P < 0.001), although there was a tendency for the elemental-predicted RST to systematically exceed the DXA-measured RST (mean ± SD, 1.389 ± 0.024 versus 1.341 ± 0.024). DXA-estimated %fat was strongly associated with 5C %fat (24.4 ± 12.0% versus 24.9 ± 11.1%, r = 0.983, P < 0.001). DXA RST evaluated by in vivo elemental composition, and the present study supports the underlying physical concept and accuracy of the DXA method for estimating %fat. PMID:20393230

Production, Delivery and Application of Vibration Energy in Healthcare

NASA Astrophysics Data System (ADS)

Abundo, Paolo; Trombetta, Chiara; Foti, Calogero; Rosato, Nicola

2011-02-01

In Rehabilitation Medicine therapeutic application of vibration energy in specific clinical treatments and in sport rehabilitation is being affirmed more and more.Vibration exposure can have positive or negative effects on the human body depending on the features and time of the characterizing wave. The human body is constantly subjected to different kinds of vibrations, inducing bones and muscles to actively modify their structure and metabolism in order to fulfill the required functions. Like every other machine, the body supports only certain vibration energy levels over which long term impairments can be recognized. As shown in literature anyway, short periods of vibration exposure and specific frequency values can determine positive adjustments.

Underground Test Area Activity Communication/Interface Plan, Nevada National Security Site, Nevada, Revision 0

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

Farnham, Irene; Rehfeldt, Kenneth

The purpose of this plan is to provide guidelines for effective communication and interfacing between Underground Test Area (UGTA) Activity participants, including the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office (NNSA/NFO) and its contractors. This plan specifically establishes the following: • UGTA mission, vision, and core values • Roles and responsibilities for key personnel • Communication with stakeholders • Guidance in key interface areas • Communication matrix

Materials for bioresorbable radio frequency electronics.

PubMed

Hwang, Suk-Won; Huang, Xian; Seo, Jung-Hun; Song, Jun-Kyul; Kim, Stanley; Hage-Ali, Sami; Chung, Hyun-Joong; Tao, Hu; Omenetto, Fiorenzo G; Ma, Zhenqiang; Rogers, John A

2013-07-12

Materials, device designs and manufacturing approaches are presented for classes of RF electronic components that are capable of complete dissolution in water or biofluids. All individual passive/active components as well as system-level examples such as wireless RF energy harvesting circuits exploit active materials that are biocompatible. The results provide diverse building blocks for physically transient forms of electronics, of particular potential value in bioresorbable medical implants with wireless power transmission and communication capabilities. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetics of the sorption of triterpene saponin by hypercrosslinked polystyrene

NASA Astrophysics Data System (ADS)

Mironenko, N. V.; Brezhneva, T. A.; Selemenev, V. F.

2013-03-01

The kinetics of sorption of triterpene saponin by the polymer sorbent NM-200 is considered. The influence of the surface activity of glycoside on the rate of formation and structure of the adsorption layer on the sorbent's surface is established. The rate-determining step of sorption is found to be diffusion into the sorbent grain. The value of the activation energy demonstrates the determining role of dispersion forces in the interaction between triterpene saponin and the polymer sorbent MN-200.

A Comparative Study of New Aspergillus Strains for Proteolytic Enzymes Production by Solid State Fermentation

PubMed Central

Ortiz, Gastón Ezequiel; Noseda, Diego Gabriel; Ponce Mora, María Clara; Recupero, Matías Nicolás; Blasco, Martín; Albertó, Edgardo

2016-01-01

A comparative study of the proteolytic enzymes production using twelve Aspergillus strains previously unused for this purpose was performed by solid state fermentation. A semiquantitative and quantitative evaluation of proteolytic activity were carried out using crude enzymatic extracts obtained from the fermentation cultures, finding seven strains with high and intermediate level of protease activity. Biochemical, thermodynamics, and kinetics features such as optimum pH and temperature values, thermal stability, activation energy (E a), quotient energy (Q 10), K m, and V max were studied in four enzymatic extracts from the selected strains that showed the highest productivity. Additionally, these strains were evaluated by zymogram analysis obtaining protease profiles with a wide range of molecular weight for each sample. From these four strains with the highest productivity, the proteolytic extract of A. sojae ATCC 20235 was shown to be an appropriate biocatalyst for hydrolysis of casein and gelatin substrates, increasing its antioxidant activities in 35% and 125%, respectively. PMID:26989505

A semi-empirical approach to analyze the activities of cylindrical radioactive samples using gamma energies from 185 to 1764 keV.

PubMed

Huy, Ngo Quang; Binh, Do Quang

2014-12-01

This work suggests a method for determining the activities of cylindrical radioactive samples. The self-attenuation factor was applied for providing the self-absorption correction of gamma rays in the sample material. The experimental measurement of a (238)U reference sample and the calculation using the MCNP5 code allow obtaining the semi-empirical formulae of detecting efficiencies for the gamma energies ranged from 185 to 1764keV. These formulae were used to determine the activities of the (238)U, (226)Ra, (232)Th, (137)Cs and (40)K nuclides in the IAEA RGU-1, IAEA-434, IAEA RGTh-1, IAEA-152 and IAEA RGK-1 radioactive standards. The coincidence summing corrections for gamma rays in the (238)U and (232)Th series were applied. The activities obtained in this work were in good agreement with the reference values. Copyright © 2014 Elsevier Ltd. All rights reserved.

Excitation functions of heavy ion induced nuclear reactions between 16O ion beam and natural copper: Measurements, analysis and its applicability in TLA study

NASA Astrophysics Data System (ADS)

Chowdhury, D. P.; Guin, R.; Saha, S. K.; Sudersanan, M.

2003-11-01

Experimental cross sections of a number of reaction channels of 16O ion induced reactions on natural copper target have been determined at different energies in the range of 50-110 MeV of 16O projectile by stacked foil activation technique. The cross sections have been compared with theoretical calculations using the computer code ALICE-91. The experimental values compared reasonably well with the corresponding theoretical estimates. The results indicate no significant role of incomplete fusion process in the 16O induced reactions on natural copper in the energy range of ⩽7 MeV/nucleon. As heavy ion beam produces an extremely narrow layer of activities in the surface of a material, these reactions could be useful for thin layer activation (TLA) study. The purpose of this work is to apply heavy ion activation in TLA technique for the study of surface wear with increased sensitivity.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Energy band gap and spectroscopic studies in Mn{sub 1-x}Cu{sub x}WO{sub 4} (0 ≤ x ≤ 0.125)

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

Mal, Priyanath; Rambabu, P.; Turpu, G. R.

2016-05-06

A study on the effect of nonmagnetic Cu{sup 2+} substitution at Mn{sup 2+} site on the structural and energy band gap of the MnWO{sub 4} is reported. Convenient solid state reaction route has been adopted for the synthesis of Mn{sub 1-x}Cu{sub x}WO{sub 4}. X-ray diffraction (XRD) pattern showed high crystalline quality of the prepared samples. Raman spectroscopic studies were carried out to understand the structural aspects of the doping. 15 Raman active modes were identified out of 18, predicted for wolframite type monoclinic structure of MnWO{sub 4}. UV-visible diffuse reflectance spectra were recorded and analyzed to get energy band gapmore » of the studied system and are found in the range of 2.5 eV to 2.04 eV with a systematic decrease with the increase in Cu{sup 2+} concentration. Energy band gap values are verified by Density Functional Theory calculations based on projector augmented wave (PAW) method. The calculated values are in good agreement with the experimental data.« less

Neutron fluences and energy spectra in the Cosmos-2044 biosatellite orbit

NASA Technical Reports Server (NTRS)

Dudkin, V. E.; Akopova, A. B.; Melkumyan, L. V.; Benton, E. V.; Frank, A. L.

1992-01-01

Joint Soviet-American measurements of the neutron component of space radiation (SR) were carried out during the flight of the Soviet biosatellite Cosmos-2044. Neutron flux densities and differential energy spectra were measured inside and on the external surface of the spacecraft. Three energy intervals were employed: thermal (En < or = 0.2 eV), resonance (0.2 eV < En < 1.0 MeV) and fast (En > or = 1.0 MeV) neutrons. The first two groups were measured with U.S. 6LiF detectors, while fast neutrons were recorded both by U.S. fission foils and Soviet nuclear emulsions. Estimations were made of the contributions to absorbed and equivalent doses from each neutron energy interval and a correlation was presented between fast neutron fluxes, measured outside the satellite, and the phase of solar activity (SA). Average dose equivalent rates of 0.018 and 0.14 mrem d-1 were measured for thermal and resonance neutrons, respectively, outside the spacecraft. The corresponding values for fast neutrons were 3.3 (U.S.) and 1.8 (U.S.S.R.) mrem d-1. Inside the spacecraft, a value of 3.5 mrem d-1 was found.

A Winning Play: Healthy College Sports Require Spending Balanced with Campus Values

ERIC Educational Resources Information Center

Brand, Myles

2008-01-01

For a trustee on the governing board of one of the more than 1,000 colleges and universities that are members of the National Collegiate Athletic Association (NCAA), intercollegiate athletics often sparks unparalleled excitement and energy. College sports create a sense of community few other campus activities can match. Indeed, sustaining campus…

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

ERIC Educational Resources Information Center

Salvador, F.; And Others

1984-01-01

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

Vanadyl phosphates as high energy density cathode materials for rechargeable sodium battery

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

Zhang, Ruigang; Mizuno, Fuminori; Ling, Chen

A positive electrode comprising .epsilon.-VOPO.sub.4 and/or Na.sub.x(.epsilon.-VOPO.sub.4) wherein x is a value from 0.1 to 1.0 as an active ingredient, wherein the electrode is capable of insertion and release of sodium ions and a reversible sodium battery containing the positive electrode are provided.

Statistical Study of Magnetic Nonpotential Measures in Confined and Eruptive Flares

NASA Astrophysics Data System (ADS)

Vasantharaju, N.; Vemareddy, P.; Ravindra, B.; Doddamani, V. H.

2018-06-01

Using Solar Dynamics Observatory/Helioseismic and Magnetic Imager vector magnetic field observations, we studied the relation between the degree of magnetic non-potentiality with the observed flare/coronal mass ejection (CME) in active regions (ARs). From a sample of 77 flare/CME cases, we found in general that the degree of non-potentiality is positively correlated with the flare strength and the associated CME speed. Since the magnetic flux in the flare-ribbon area is more related to the reconnection, we trace the strong gradient polarity inversion line (SGPIL) and Schrijver’s R value manually along the flare-ribbon extent. Manually detected SGPIL length and R values show higher correlation with the flare strength and CME speed than automatically traced values without flare-ribbon information. This highlights the difficulty of predicting the flare strength and CME speed a priori from the pre-flare magnetograms used in flare prediction models. Although the total potential magnetic energy proxies show a weak positive correlation, the decrease in free energy exhibits a higher correlation (0.56) with the flare strength and CME speed. Moreover, eruptive flares have thresholds of SGPIL length (31 Mm), R value (1.6 × 1019 Mx), and free energy decrease (2 × 1031 erg) compared to confined flares. In 90% of eruptive flares, the decay-index curve is steeper, reaching {n}crit}=1.5 within 42 Mm, whereas it is beyond this value in >70% of confined flares. While indicating improved statistics in the predictive capability of AR eruptive behavior with flare-ribbon information, our study provides threshold magnetic properties for a flare to be eruptive.

Light- and singlet oxygen-mediated antifungal activity of phenylphenalenone phytoalexins.

PubMed

Lazzaro, Alejandra; Corominas, Montserrat; Martí, Cristina; Flors, Cristina; Izquierdo, Laura R; Grillo, Teresa A; Luis, Javier G; Nonell, Santi

2004-07-01

The light-induced singlet oxygen production and antifungal activity of phenylphenalenone phytoalexins isolated from infected banana plants (Musa acuminata) are reported. Upon absorption of light energy all studied phenylphenalenones sensitise the production of singlet oxygen in polar and non-polar media. Antifungal activity of these compounds towards Fusarium oxysporum is enhanced in the presence of light. These results, together with the correlation of IC50 values under illumination with the quantum yield of singlet oxygen production and the enhancing effect of D2O on the antifungal activity, suggest the intermediacy of singlet oxygen produced by electronic excitation of the phenylphenalenone phytoalexins.

Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces

DOE PAGES

Herron, Jeffrey A.; Morikawa, Yoshitada; Mavrikakis, Manos

2016-08-08

Using ab initio molecular dynamics (as implemented in periodic, self-consistent (GGA-PBE) density functional theory (DFT) we investigated the mechanism of methanol electro-oxidation on Pt(111). We investigated the role of solvation and electrode potential on the energetics of the first proton transfer step, methanol electro-oxidation to methoxy (CH 3O) or hydroxymethyl (CH 2OH). The results show that solvation weakens the adsorption of methoxy to uncharged Pt(111), while the binding energy of methanol and hydroxymethyl are not significantly affected. The free energies of activation for breaking the C-H and O-H bonds in methanol were calculated through a Blue Moon Ensemble using constrainedmore » ab initio molecular dynamics. Calculated barriers for these elementary steps on unsolvated, uncharged Pt(111) are similar to results for climbing-image nudged elastic band calculations from the literature. Solvation reduces the barrier for both C-H and O-H bond activation steps with respect to their vapor phase values, though the effect is more pronounced for C-H bond activation due to less disruption of the hydrogen-bond network. The calculated activation energy barriers show that breaking the C-H bond of methanol is more facile than the O-H bond on solvated negatively biased, or uncharged Pt(111). Furthermore, with positive bias, O-H bond activation is enhanced, becoming slightly more facile than C-H bond activation.« less

Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?

PubMed

Wolański, Łukasz; Grabarek, Dawid; Andruniów, Tadeusz

2018-04-10

To account for systematic error of CASPT2 method empirical modification of the zeroth-order Hamiltonian with Ionization Potential-Electron Affinity (IPEA) shift was introduced. The optimized IPEA value (0.25 a.u.), called standard IPEA (S-IPEA), was recommended but due to its unsatisfactory performance in multiple metallic and organic compounds it has been questioned lately as a general parameter working properly for all molecules under CASPT2 study. As we are interested in Schiff bases of retinal, an important question emerging from this conflict of choice, to use or not to use S-IPEA, is whether the introduction of the modified zeroth-order Hamiltonian into CASPT2 ansatz does really improve their energetics. To achieve this goal, we assessed an impact of the IPEA shift value, in a range of 0-0.35 a.u., on vertical excitation energies to low-lying singlet states of two protonated (RPSBs) and two unprotonated (RSBs) Schiff bases of retinal for which experimental data in gas phase are available. In addition, an effect of geometry, basis set, and active space on computed VEEs is also reported. We find, that for these systems, the choice of S-IPEA significantly overestimates both S 0 →S 1 and S 0 →S 2 energies and the best theoretical estimate, in reference to the experimental data, is provided with either unmodified zeroth-order Hamiltonian or small value of the IPEA shift in a range of 0.05-0.15 a.u., depending on active space and basis set size, equilibrium geometry, and character of the excited state. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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.

Comparative 4f-4f absorption spectral study for the interactions of Nd(III) with some amino acids: Preliminary thermodynamics and kinetic studies of interaction of Nd(III):glycine with Ca(II)

NASA Astrophysics Data System (ADS)

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

2012-02-01

Spectral analysis of Nd(III) complexes with some amino acids viz.; glycine, L-alanine, L-phenylalanine and L-aspartic acid in the presence and absence of Ca 2+ was carried out in some organic solvents; CH 3OH, CH 3CN, DMF and dioxane using comparative absorption spectra of 4f-4f transitions. The study was carried out by evaluating various energy interaction parameters like Slator-Condon ( Fk), Lande factor ( ξ4f), nephelauxetic ratio ( β), bonding parameter ( b1/2), percent-covalency ( δ) by applying partial and multiple regression analysis. The values of oscillator strength ( Pobs) and Judd-Ofelt electric dipole intensity parameter Tλ ( λ = 2, 4, 6) for different 4f-4f transitions have been calculated. On analysis of the variation of the various energy interaction parameters as well as the changes in the oscillator strength ( Pobs) and Tλ values, reveal the mode of binding with the different ligands. Kinetic studies for the complexation of Nd(III):glycine:Ca(II) have also been discussed at different temperatures in DMF medium and from it the values of activation energy ( Ea) and thermodynamic parameters like Δ H°, Δ S° and Δ G° for the complexation are evaluated.

Use of the VIP-Man model to calculate energy imparted and effective dose for x-ray examinations.

PubMed

Winslow, Mark; Huda, Walter; Xu, X George; Chao, T C; Shi, C Y; Ogden, Kent M; Scalzetti, Ernest M

2004-02-01

A male human tomographic model was used to calculate values of energy imparted (epsilon) and effective dose (E) for monoenergetic photons (30-150 keV) in radiographic examinations. Energy deposition in the organs and tissues of the human phantom were obtained using Monte Carlo simulations. Values of E/epsilon were obtained for three common projections [anterior-posterior (AP), posterior-anterior (PA), and lateral (LAT)] of the head, cervical spine, chest, and abdomen, respectively. For head radiographs, all three projections yielded similar E/epsilon values. At 30 keV, the value of E/epsilon was approximately 1.6 mSv J(-1), which is increased to approximately 7 mSv J(-1) for 150 keV photons. The AP cervical spine was the only projection investigated where the value of E/epsilon decreased with increasing photon energy. Above 70 keV, cervical spine E/epsilon values showed little energy dependence and ranged between approximately 8.5 mSv J(-1) for PA projections and approximately 17 mSv J(-1) for AP projections. The values of E/epsilon for AP chest examinations showed very little variation with photon energy, and had values of approximately 23 mSv J(-1). Values of E/epsilon for PA and LAT chest projections were substantially lower than the AP projections and increased with increasing photon energy. For abdominal radiographs, differences between the PA and LAT projections were very small. All abdomen projections showed an increase in the E/epsilon ratio with increasing photon energy, and reached a maximum value of approximately 13.5 mSv J(-1) for AP projections, and approximately 9.5 mSv J(-1) for PA/lateral projections. These monoenergetic E/epsilon values can generate values of E/epsilon for any x-ray spectrum, and can be used to convert values of energy imparted into effective dose for patients undergoing common head and body radiological examinations.

Body Segment Kinematics and Energy Expenditure in Active Videogames.

PubMed

Böhm, Birgit; Hartmann, Michael; Böhm, Harald

2016-06-01

Energy expenditure (EE) in active videogames (AVGs) is a component for assessing its benefit for cardiovascular health. Existing evidence suggests that AVGs are able to increase EE above rest and when compared with playing passive videogames. However, the association between body movement and EE remains unclear. Furthermore, for goal-directed game design, it is important to know the contribution of body segments to EE. This knowledge will help to acquire a certain level of exercise intensity during active gaming. Therefore, the purpose of this study was to determine the best predictors of EE from body segment energies, acceleration, and heart rate during different game situations. EE and body segment movement of 17 subjects, aged 22.1 ± 2.5 years, were measured in two different AVGs. In randomized order, the subjects played a handheld-controlled Nintendo(®) Wii™ tennis (NWT) game and a whole body-controlled Sony EyeToy(®) waterfall (ETW) game. Body segment movement was analyzed using a three-dimensional motion capture system. From the video data, mean values of mechanical energy change and acceleration of 10 body segments were analyzed. Measured EE was significantly higher in ETW (7.8 ± 1.4 metabolic equivalents [METs]) than in NWT (3.4 ± 1.0 METs). The best prediction parameter for the more intense ETW game was the energy change of the right thigh and for the less intense hand-controlled NWT game was the energy change of the upper torso. Segment acceleration was less accurate in predicting EE. The best predictors of metabolic EE were the thighs and the upper torso in whole body and handheld-controlled games, respectively. Increasing movement of these body segments would lead to higher physical activity intensity during gaming, reducing sedentary behavior.

Changes in Temperature Sensitivity and Activation Energy of Soil Organic Matter Decomposition in Different Qinghai-Tibet Plateau Grasslands.

PubMed

Li, Jie; He, Nianpeng; Wei, Xuehong; Gao, Yang; Zuo, Yao

2015-01-01

Qinghai-Tibet Plateau grasslands are unique geographical regions and store substantial soil organic matter (SOM) in the soil surface, which make them very sensitive to global climate change. Here, we focused on three main grassland types (alpine meadow, steppe, and desert) and conducted a soil incubation experiment at five different temperatures (5, 10, 15, 20, and 25°C) to investigate SOM decomposition rates (R), temperature sensitivity (Q10), and activation energy (Ea). The results showed that grassland type and incubation temperature had significant impact on R (P < 0.001), and the values of R were exponential correlated with incubation temperature in three alpine grasslands. At the same temperature, R was in the following order: alpine meadow > alpinesteppe > alpine desert. The Q10 values differed significantly among different grasslands, and the overall trends were as follows: alpine meadow (1.56 ± 0.09) < alpine steppe (1.88 ± 0.23) < alpine desert (2.39 ± 0.32). Moreover, the Ea values differed significantly across different grassland types (P < 0.001) and increased with increasing incubation time. The exponential negative correlations between Ea and R at 20°C across all grassland types (all Ps < 0.001) indicated that the substrate-quality temperature hypothesis is applicable to the alpine grasslands. Our findings provide new insights for understanding the responses of SOM decomposition and storage to warming scenarios in this Plateau.

Cadmium hydroxide nanowire loaded on activated carbon as efficient adsorbent for removal of Bromocresol Green

NASA Astrophysics Data System (ADS)

Ghaedi, Mehrorang; Khajesharifi, Habibollah; Hemmati Yadkuri, Amin; Roosta, Mostafa; Sahraei, Reza; Daneshfar, Ali

2012-02-01

In the present research, cadmium hydroxide nanowire loaded on activated carbon (Cd(OH) 2-NW-AC) was synthesized and characterized. This new adsorbent was applied for the removal of Bromocresol Green (BCG) molecules from aqueous solutions. The influence of effective variables such as solution pH, contact time, initial BCG concentration, amount of Cd(OH) 2-NW-AC and temperature on the adsorption efficiency of BCG in batch system was examined. During all experiments BCG contents were determined by UV-Vis spectrophotometer. Fitting the experimental data to different kinetic models including pseudo-first-order, pseudo-second-order, Elovich and intra-particle diffusion kinetic models show the suitability of the pseudo-second-order kinetic model to interpret in the experimental data. Equilibrium isotherm studies were examined by application of different conventional models such as Langmuir, Freundlich and Tempkin models to explain the experimental data. Based on considering R2 value as criterion the adsorption data well fitted to Langmuir model with maximum adsorption capacity of 108.7 mg g -1. Thermodynamic parameters (Gibb's free energy, entropy and enthalpy) of adsorption were calculated according to general procedure to take some information about the on-going adsorption process. The high negative value of Gibb's free energy and positive value of enthalpy show the feasibility and endothermic nature of adsorption process.

Cadmium hydroxide nanowire loaded on activated carbon as efficient adsorbent for removal of Bromocresol Green.

PubMed

Ghaedi, Mehrorang; Khajesharifi, Habibollah; Hemmati Yadkuri, Amin; Roosta, Mostafa; Sahraei, Reza; Daneshfar, Ali

2012-02-01

In the present research, cadmium hydroxide nanowire loaded on activated carbon (Cd(OH)(2)-NW-AC) was synthesized and characterized. This new adsorbent was applied for the removal of Bromocresol Green (BCG) molecules from aqueous solutions. The influence of effective variables such as solution pH, contact time, initial BCG concentration, amount of Cd(OH)(2)-NW-AC and temperature on the adsorption efficiency of BCG in batch system was examined. During all experiments BCG contents were determined by UV-Vis spectrophotometer. Fitting the experimental data to different kinetic models including pseudo-first-order, pseudo-second-order, Elovich and intra-particle diffusion kinetic models show the suitability of the pseudo-second-order kinetic model to interpret in the experimental data. Equilibrium isotherm studies were examined by application of different conventional models such as Langmuir, Freundlich and Tempkin models to explain the experimental data. Based on considering R(2) value as criterion the adsorption data well fitted to Langmuir model with maximum adsorption capacity of 108.7 mg g(-1). Thermodynamic parameters (Gibb's free energy, entropy and enthalpy) of adsorption were calculated according to general procedure to take some information about the on-going adsorption process. The high negative value of Gibb's free energy and positive value of enthalpy show the feasibility and endothermic nature of adsorption process. Copyright © 2011 Elsevier B.V. All rights reserved.

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

PubMed Central

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

2013-01-01

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

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

PubMed

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

2013-03-12

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

Measuring thermal budgets of active volcanoes by satellite remote sensing

NASA Technical Reports Server (NTRS)

Glaze, L.; Francis, P. W.; Rothery, D. A.

1989-01-01

Thematic Mapper measurements of the total radiant energy flux Q at Lascar volcano in north Chile for December 1984 are reported. The results are consistent with the earlier suggestion that a lava lake is the source of a reported thermal budget anomaly, and with values for 1985-1986 that are much lower, suggesting that fumarolic activity was then a more likely heat source. The results show that satellite remote sensing may be used to monitor the activity of a volcano quantitatively, in a way not possible by conventional ground studies, and may provide a method for predicting eruptions.

Anthropometric assessment of the nutritional status of children and adolescents residing in selected Polish orphanages based on their energy intake and physical activity level.

PubMed

Pysz, Katarzyna; Leszczyńska, Teresa; Kopeć, Aneta

2015-01-01

Actions to the prevention of overweight and obesity should be first addressed to the youngest population and their parents, guardians as well as teachers. The major objectives of prevention and treatment of overweight and obesity programme should be focused on modification of nutritional habits and promotion of physical activity. The aim of this study was to evaluate the nutritional status, intake of energy and macronutrients as well as the physical activity of students from orphanages in Krakow. Study was performed in 5 orphanages located in Krakow (Poland), which were under control of Social Welfare Centre in Krakow. The study involved 153 students, 67 girls and 86 boys, aged from 7 to 20 years. Nutritional status was assessed by anthropometric measurements. The protein and total fat content in diets was measured by chemical analyses and carbohydrates were calculated by difference. Physical activity level of children and adolescents was assessed by questionnaire. Over 80% of boys and about 90% of girls had a normal body mass. Students have spent their free time on additional physical activity from 1h 34 min/day to 5 h 12 min/day. They also have spent their free time on sedentary activities on average 4 h/day. Daily diets of students did not met recommendations for energy, carbohydrates and fats. Intake of protein was too high and exceeded the estimated average requirement even over three times. Despite the insufficient intake of fat and carbohydrates, students generally showed a proper BMI value. This suggests that excess intake of protein was used for maturation process and was additional source of energy. Reported additional physical activity was satisfactory.

Comparison of internal dosimetry factors for three classes of adult computational phantoms with emphasis on I-131 in the thyroid

NASA Astrophysics Data System (ADS)

Lamart, Stephanie; Bouville, Andre; Simon, Steven L.; Eckerman, Keith F.; Melo, Dunstana; Lee, Choonsik

2011-11-01

The S values for 11 major target organs for I-131 in the thyroid were compared for three classes of adult computational human phantoms: stylized, voxel and hybrid phantoms. In addition, we compared specific absorbed fractions (SAFs) with the thyroid as a source region over a broader photon energy range than the x- and gamma-rays of I-131. The S and SAF values were calculated for the International Commission on Radiological Protection (ICRP) reference voxel phantoms and the University of Florida (UF) hybrid phantoms by using the Monte Carlo transport method, while the S and SAF values for the Oak Ridge National Laboratory (ORNL) stylized phantoms were obtained from earlier publications. Phantoms in our calculations were for adults of both genders. The 11 target organs and tissues that were selected for the comparison of S values are brain, breast, stomach wall, small intestine wall, colon wall, heart wall, pancreas, salivary glands, thyroid, lungs and active marrow for I-131 and thyroid as a source region. The comparisons showed, in general, an underestimation of S values reported for the stylized phantoms compared to the values based on the ICRP voxel and UF hybrid phantoms and relatively good agreement between the S values obtained for the ICRP and UF phantoms. Substantial differences were observed for some organs between the three types of phantoms. For example, the small intestine wall of ICRP male phantom and heart wall of ICRP female phantom showed up to eightfold and fourfold greater S values, respectively, compared to the reported values for the ORNL phantoms. UF male and female phantoms also showed significant differences compared to the ORNL phantom, 4.0-fold greater for the small intestine wall and 3.3-fold greater for the heart wall. In our method, we directly calculated the S values without using the SAFs as commonly done. Hence, we sought to confirm the differences observed in our S values by comparing the SAFs among the phantoms with the thyroid as a source region for selected target organs—small intestine wall, lungs, pancreas and breast—as well as illustrate differences in energy deposition across the energy range (12 photon energies from 0.01 to 4 MeV). Differences were found in the SAFs between phantoms in a similar manner as the differences observed in S values but with larger differences at lower photon energies. To investigate the differences observed in the S and SAF values, the chord length distributions (CLDs) were computed for the selected source-target pairs and compared across the phantoms. As demonstrated by the CLDs, we found that the differences between phantoms in those factors used in internal dosimetry were governed to a significant degree by inter-organ distances which are a function of organ shape as well as organ location.

Comparison of measured versus predicted energy requirements in critically ill cancer patients.

PubMed

Pirat, Arash; Tucker, Anne M; Taylor, Kim A; Jinnah, Rashida; Finch, Clarence G; Canada, Todd D; Nates, Joseph L

2009-04-01

Accurate determination of caloric requirements is essential to avoid feeding-associated complications in critically ill patients. In critically ill cancer patients we compared the measured and estimated resting energy expenditures. All patients admitted to the oncology intensive care unit between March 2004 and July 2005 were considered for inclusion. For those patients enrolled (n = 34) we measured resting energy expenditure via indirect calorimetry, and estimated resting energy expenditure in 2 ways: clinically estimated resting energy expenditure; and the Harris-Benedict basal energy expenditure equation. Clinically estimated resting energy expenditure was associated with underfeeding, appropriate feeding, and overfeeding in approximately 15%, 15%, and 71% of the patients, respectively. The Harris-Benedict basal energy expenditure was associated with underfeeding, appropriate feeding, and overfeeding in approximately 29%, 41%, and 29% of the patients, respectively. The mean measured resting energy expenditure (1,623 +/- 384 kcal/d) was similar to the mean Harris-Benedict basal energy expenditure without the addition of stress or activity factors (1,613 +/- 382 kcal/d, P = .87), and both were significantly lower than the mean clinically estimated resting energy expenditure (1,862 +/- 330 kcal/d, P < or = .003 for both). There was a significant correlation only between mean measured resting energy expenditure and mean Harris-Benedict basal energy expenditure (P < .001), but the correlation coefficient between those values was low (r = 0.587). Underfeeding and overfeeding were common in our critically ill cancer patients when resting energy expenditure was estimated rather than measured. Indirect calorimetry is the method of choice for determining caloric need in critically ill cancer patients, but if indirect calorimetry is not available or feasible, the Harris-Benedict equation without added stress and activity factors is more accurate than the clinically estimated resting energy expenditure.

Spectral characteristics of plasma sheet ion and electron populations during disturbed geomagnetic conditions

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

Christon, S.P., Williams, D.J.; Mitchell, D.G.; Huang, C.Y.

1991-01-01

The authors have determined the spectral characteristics of central plasma sheet ions and electrons observed during 71 hours when geomagnetic activity was at moderate to high levels (AE {ge} 100nT). Particle data from the low-energy proton and electron differential energy analyzer and the medium energy particle instrument on ISEE 1 are combined to obtain differential energy spectra (measured in units of particles/cm{sup 2} s sr keV) in the kinetic energy range {approximately}30 eV/e to {approximately}1 MeV at geocentric radial distances >12R{sub e}. Nearly isotropic central plasma sheet total ion and electron populations were chosen for analysis and were measured tomore » be continuous particle distributions from the lowest to highest energies. During these high AE periods the >24 keV particle fluxes and the temperature of the entire particle distribution kT are significantly higher than during low AE periods (AE < 100 nT). The temperatures kT{sub i} and kT{sub e} are highly correlated during both quiet and disturbed periods. The active period spectral shape appears softer for ions and somewhat harder for electrons than during quiet periods. They find that the observed active period spectrum typically is complex and cannot be represented in general by a single functional form, as during quiet periods when it can be represented by the kappa distribution function. In a limited energy range near the knee of the ion spectra, the spectral shape can often be fit with a Maxwellian form, thus rolling over faster than the typical quiet time spectrum. Electron spectra also display this spectral characteristic, although at a lower occurence frequency than for ions. The electron spectra are predominantly kappalike at energies near and above the knee. The authors conclude that both ions and electrons participate in at least two separate accerlation mechanisms as geomagnetic activity evolves from low AE to high AE values.« less

Wave energy budget analysis in the Earth’s radiation belts uncovers a missing energy

PubMed Central

Artemyev, A.V.; Agapitov, O.V.; Mourenas, D.; Krasnoselskikh, V.V.; Mozer, F.S.

2015-01-01

Whistler-mode emissions are important electromagnetic waves pervasive in the Earth’s magnetosphere, where they continuously remove or energize electrons trapped by the geomagnetic field, controlling radiation hazards to satellites and astronauts and the upper-atmosphere ionization or chemical composition. Here, we report an analysis of 10-year Cluster data, statistically evaluating the full wave energy budget in the Earth’s magnetosphere, revealing that a significant fraction of the energy corresponds to hitherto generally neglected very oblique waves. Such waves, with 10 times smaller magnetic power than parallel waves, typically have similar total energy. Moreover, they carry up to 80% of the wave energy involved in wave–particle resonant interactions. It implies that electron heating and precipitation into the atmosphere may have been significantly under/over-valued in past studies considering only conventional quasi-parallel waves. Very oblique waves may turn out to be a crucial agent of energy redistribution in the Earth’s radiation belts, controlled by solar activity. PMID:25975615

Determinants of CO2 emissions in ASEAN countries using energy and mining indicators

NASA Astrophysics Data System (ADS)

Nordin, Sayed Kushairi Sayed; Samat, Khairul Fadzli; Ismail, Siti Fatimah; Hamzah, Khairum; Halim, Bushra Abdul; Kun, Sek Siok

2015-05-01

Carbon dioxide (CO2) is the main greenhouse gas emitted from human activities. Industrial revolution is one of the triggers to accelerate the quantity of CO2 in the atmosphere which lead to undesirable changes in the cycle of carbon. Like China and United States which are affected by the economic development growth, the atmospheric CO2 level in ASEAN countries is expected to be higher from year to year. This study focuses on energy and mining indicators, namely alternative and nuclear energy, energy production, combustible renewables and waste, fossil fuel energy consumption and the pump price for diesel fuel that contribute to CO2 emissions. Six ASEAN countries were examined from 1970 to 2010 using panel data approach. The result shows that model of cross section-fixed effect is the most appropriate model with the value of R-squared is about 86%. Energy production and fossil fuel energy consumption are found to be significantly influenced to CO2 emissions.

Expert assessment of the current state of the energy management system in the company

NASA Astrophysics Data System (ADS)

Minnullina, Anna; Abdrazakov, Rais

2017-10-01

The authors’ expert assessment of the current state of the energy management system in the company is proposed in the article. The experts are invited to assess the status of the energy management system in the following categories: energy policy, organizational structure, training, motivation, control, communication, investment, and energy consumption culture. For the purposes of interpretation of the results of the expert evaluation obtained, a gradation based on a possible range of values is proposed. The expert evaluation allows representing the status of the energy management system in general and at each of its individual levels, which makes it possible to identify the problem areas more accurately. To confirm the applied nature of the proposed methodology, the authors assessed the opinions of 8 experts, employed by the road construction company of the Tyumen Region and related in one way or another to the process of energy consumption in the company due to the nature of their activities.

Wave energy budget analysis in the Earth's radiation belts uncovers a missing energy.

PubMed

Artemyev, A V; Agapitov, O V; Mourenas, D; Krasnoselskikh, V V; Mozer, F S

2015-05-15

Whistler-mode emissions are important electromagnetic waves pervasive in the Earth's magnetosphere, where they continuously remove or energize electrons trapped by the geomagnetic field, controlling radiation hazards to satellites and astronauts and the upper-atmosphere ionization or chemical composition. Here, we report an analysis of 10-year Cluster data, statistically evaluating the full wave energy budget in the Earth's magnetosphere, revealing that a significant fraction of the energy corresponds to hitherto generally neglected very oblique waves. Such waves, with 10 times smaller magnetic power than parallel waves, typically have similar total energy. Moreover, they carry up to 80% of the wave energy involved in wave-particle resonant interactions. It implies that electron heating and precipitation into the atmosphere may have been significantly under/over-valued in past studies considering only conventional quasi-parallel waves. Very oblique waves may turn out to be a crucial agent of energy redistribution in the Earth's radiation belts, controlled by solar activity.

Effect of disappearance of rhombohedral phase on the dielectric properties of novel BiFe1-xCoxO3

NASA Astrophysics Data System (ADS)

Tiwary, S.; Kuila, S.; Sahoo, M. R.; Barik, A.; Vishwakarma, P. N.

2018-04-01

Through this report, we intend to highlight the effect of R3c phase in the BiFe1-xCoxO3: x=33, 34. Study of impedance and modulus spectra points towards lower activation energy of resistance as compared to capacitance relaxation, as the cause for finite conductivity at near and above room temperature. Magnetodielectric study shows decrease in its value by half, because of absence of R3c phase in the sample. Due to absence of R3c phase, the activation energy of capacitance relaxation is also found to increase by three times. It thus shows that R3c phase is very important for having capacitance relaxation in this sample system.

Carbon-based supercapacitors produced by activation of graphene.

PubMed

Zhu, Yanwu; Murali, Shanthi; Stoller, Meryl D; Ganesh, K J; Cai, Weiwei; Ferreira, Paulo J; Pirkle, Adam; Wallace, Robert M; Cychosz, Katie A; Thommes, Matthias; Su, Dong; Stach, Eric A; Ruoff, Rodney S

2011-06-24

Supercapacitors, also called ultracapacitors or electrochemical capacitors, store electrical charge on high-surface-area conducting materials. Their widespread use is limited by their low energy storage density and relatively high effective series resistance. Using chemical activation of exfoliated graphite oxide, we synthesized a porous carbon with a Brunauer-Emmett-Teller surface area of up to 3100 square meters per gram, a high electrical conductivity, and a low oxygen and hydrogen content. This sp(2)-bonded carbon has a continuous three-dimensional network of highly curved, atom-thick walls that form primarily 0.6- to 5-nanometer-width pores. Two-electrode supercapacitor cells constructed with this carbon yielded high values of gravimetric capacitance and energy density with organic and ionic liquid electrolytes. The processes used to make this carbon are readily scalable to industrial levels.

Carbon-Based Supercapacitors Produced by Activation of Graphene

NASA Astrophysics Data System (ADS)

Zhu, Yanwu; Murali, Shanthi; Stoller, Meryl D.; Ganesh, K. J.; Cai, Weiwei; Ferreira, Paulo J.; Pirkle, Adam; Wallace, Robert M.; Cychosz, Katie A.; Thommes, Matthias; Su, Dong; Stach, Eric A.; Ruoff, Rodney S.

2011-06-01

Supercapacitors, also called ultracapacitors or electrochemical capacitors, store electrical charge on high-surface-area conducting materials. Their widespread use is limited by their low energy storage density and relatively high effective series resistance. Using chemical activation of exfoliated graphite oxide, we synthesized a porous carbon with a Brunauer-Emmett-Teller surface area of up to 3100 square meters per gram, a high electrical conductivity, and a low oxygen and hydrogen content. This sp2-bonded carbon has a continuous three-dimensional network of highly curved, atom-thick walls that form primarily 0.6- to 5-nanometer-width pores. Two-electrode supercapacitor cells constructed with this carbon yielded high values of gravimetric capacitance and energy density with organic and ionic liquid electrolytes. The processes used to make this carbon are readily scalable to industrial levels.

Thiocyanates as attractive redox-active electrolytes for high-energy and environmentally-friendly electrochemical capacitors.

PubMed

Gorska, Barbara; Bujewska, Paulina; Fic, Krzysztof

2017-03-15

This manuscript reports on the novel insight into the development of high voltage carbon/carbon electrochemical capacitors operating in aqueous solutions of alkali metals and ammonium thiocyanates (KSCN, NaSCN, LiSCN, and NH 4 SCN). The effect of salt concentration, electrode porosity and current collectors on the capacitance value, system stability, and power performance has been investigated. Therefore, thiocyanate-based electrolytes were recognized as cheap and highly conductive electrolytic solutions (up to 401 mS cm -1 for NH 4 SCN at RT) allowing a cell voltage of 1.6 V in a symmetric carbon/carbon system to be achieved. At the same time, they display an attractive redox activity, enhancing the energy of the device with a good performance during cycling.

Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

PubMed

Palenik, Mark C; Rodriguez, Jorge H

2014-07-07

Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

Electrically Active Defects In Solar Cells Based On Amorphous Silicon/Crystalline Silicon Heterojunction After Irradiation By Heavy Xe Ions

NASA Astrophysics Data System (ADS)

Harmatha, Ladislav; Mikolášek, Miroslav; Stuchlíková, L'ubica; Kósa, Arpád; Žiška, Milan; Hrubčín, Ladislav; Skuratov, Vladimir A.

2015-11-01

The contribution is focused on the diagnostics of structures with a heterojunction between amorphous and crystalline silicon prepared by HIT (Heterojunction with an Intrinsic Thin layer) technology. The samples were irradiated by Xe ions with energy 167 MeV and doses from 5 × 108 cm-2 to 5 × 1010 cm-2. Radiation defects induced in the bulk of Si and at the hydrogenated amorphous silicon and crystalline silicon (a-Si:H/c-Si) interface were identified by Deep Level Transient Spectroscopy (DLTS). Radiation induced A-centre traps, boron vacancy traps and different types of divacancies with a high value of activation energy were observed. With an increased fluence of heavy ions the nature and density of the radiation induced defects was changed.

The perceived value of using BIM for energy simulation

NASA Astrophysics Data System (ADS)

Lewis, Anderson M.

Building Information Modeling (BIM) is becoming an increasingly important tool in the Architectural, Engineering & Construction (AEC) industries. Some of the benefits associated with BIM include but are not limited to cost and time savings through greater trade and design coordination, and more accurate estimating take-offs. BIM is a virtual 3D, parametric design software that allows users to store information of a model within and can be used as a communication platform between project stakeholders. Likewise, energy simulation is an integral tool for predicting and optimizing a building's performance during design. Creating energy models and running energy simulations can be a time consuming activity due to the large number of parameters and assumptions that must be addressed to achieve reasonably accurate results. However, leveraging information imbedded within Building Information Models (BIMs) has the potential to increase accuracy and reduce the amount of time required to run energy simulations and can facilitate continuous energy simulations throughout the design process, thus optimizing building performance. Although some literature exists on how design stakeholders perceive the benefits associated with leveraging BIM for energy simulation, little is known about how perceptions associated with leveraging BIM for energy simulation differ between various green design stakeholder user groups. Through an e-survey instrument, this study seeks to determine how perceptions of using BIMs to inform energy simulation differ among distinct design stakeholder groups, which include BIM-only users, energy simulation-only users and BIM and energy simulation users. Additionally, this study seeks to determine what design stakeholders perceive as the main barriers and benefits of implementing BIM-based energy simulation. Results from this study suggest that little to no correlation exists between green design stakeholders' perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement level with BIM and/or energy simulation. However, green design stakeholder perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement with BIM and/or energy simulation may differ between different user groups (i.e. BIM users only, energy simulation users only, and BIM and energy simulation users). For example, the BIM-only user groups appeared to have a strong positive correlation between the perceptions of the value associated with using information from BIMs to inform energy simulation and their engagement with BIM. Additionally, this study suggests that the top perceived benefits of using BIMs to inform energy simulations among green design stakeholders are: facilitation of communication, reducing of process related costs, and giving users the ability examine more design options. The main perceived barrier of using BIMs to inform energy simulations among green design stakeholders was a lack of BIM standards for model integration with multidisciplinary teams. Results from this study will help readers understand how to better implement BIM-based energy simulation while mitigating barriers and optimizing benefits. Additionally, examining discrepancies between user groups can lead the identification and improvement of shortfalls in current BIM-based energy simulation processes. Understanding how perceptions and engagement levels differ among different software user groups will help in developing a strategies for implementing BIM-based energy simulation that are tailored to each specific user group.

Impact of dietary fiber energy on the calculation of food total energy value in the Brazilian Food Composition Database.

PubMed

Menezes, Elizabete Wenzel de; Grande, Fernanda; Giuntini, Eliana Bistriche; Lopes, Tássia do Vale Cardoso; Dan, Milana Cara Tanasov; Prado, Samira Bernardino Ramos do; Franco, Bernadette Dora Gombossy de Melo; Charrondière, U Ruth; Lajolo, Franco Maria

2016-02-15

Dietary fiber (DF) contributes to the energy value of foods and including it in the calculation of total food energy has been recommended for food composition databases. The present study aimed to investigate the impact of including energy provided by the DF fermentation in the calculation of food energy. Total energy values of 1753 foods from the Brazilian Food Composition Database were calculated with or without the inclusion of DF energy. The energy values were compared, through the use of percentage difference (D%), in individual foods and in daily menus. Appreciable energy D% (⩾10) was observed in 321 foods, mainly in the group of vegetables, legumes and fruits. However, in the Brazilian typical menus containing foods from all groups, only D%<3 was observed. In mixed diets, the DF energy may cause slight variations in total energy; on the other hand, there is appreciable energy D% for certain foods, when individually considered. Copyright © 2015 Elsevier Ltd. All rights reserved.

Failure modes in electroactive polymer thin films with elastic electrodes

NASA Astrophysics Data System (ADS)

De Tommasi, D.; Puglisi, G.; Zurlo, G.

2014-02-01

Based on an energy minimization approach, we analyse the elastic deformations of a thin electroactive polymer (EAP) film sandwiched by two elastic electrodes with non-negligible stiffness. We analytically show the existence of a critical value of the electrode voltage for which non-homogeneous solutions bifurcate from the homogeneous equilibrium state, leading to the pull-in phenomenon. This threshold strongly decreases the limit value proposed in the literature considering only homogeneous deformations. We explicitly discuss the influence of geometric and material parameters together with boundary conditions in the attainment of the different failure modes observed in EAP devices. In particular, we obtain the optimum values of these parameters leading to the maximum activation performances of the device.

A method for energy window optimization for quantitative tasks that includes the effects of model-mismatch on bias: application to Y-90 bremsstrahlung SPECT imaging.

PubMed

Rong, Xing; Du, Yong; Frey, Eric C

2012-06-21

Quantitative Yttrium-90 ((90)Y) bremsstrahlung single photon emission computed tomography (SPECT) imaging has shown great potential to provide reliable estimates of (90)Y activity distribution for targeted radionuclide therapy dosimetry applications. One factor that potentially affects the reliability of the activity estimates is the choice of the acquisition energy window. In contrast to imaging conventional gamma photon emitters where the acquisition energy windows are usually placed around photopeaks, there has been great variation in the choice of the acquisition energy window for (90)Y imaging due to the continuous and broad energy distribution of the bremsstrahlung photons. In quantitative imaging of conventional gamma photon emitters, previous methods for optimizing the acquisition energy window assumed unbiased estimators and used the variance in the estimates as a figure of merit (FOM). However, for situations, such as (90)Y imaging, where there are errors in the modeling of the image formation process used in the reconstruction there will be bias in the activity estimates. In (90)Y bremsstrahlung imaging this will be especially important due to the high levels of scatter, multiple scatter, and collimator septal penetration and scatter. Thus variance will not be a complete measure of reliability of the estimates and thus is not a complete FOM. To address this, we first aimed to develop a new method to optimize the energy window that accounts for both the bias due to model-mismatch and the variance of the activity estimates. We applied this method to optimize the acquisition energy window for quantitative (90)Y bremsstrahlung SPECT imaging in microsphere brachytherapy. Since absorbed dose is defined as the absorbed energy from the radiation per unit mass of tissues in this new method we proposed a mass-weighted root mean squared error of the volume of interest (VOI) activity estimates as the FOM. To calculate this FOM, two analytical expressions were derived for calculating the bias due to model-mismatch and the variance of the VOI activity estimates, respectively. To obtain the optimal acquisition energy window for general situations of interest in clinical (90)Y microsphere imaging, we generated phantoms with multiple tumors of various sizes and various tumor-to-normal activity concentration ratios using a digital phantom that realistically simulates human anatomy, simulated (90)Y microsphere imaging with a clinical SPECT system and typical imaging parameters using a previously validated Monte Carlo simulation code, and used a previously proposed method for modeling the image degrading effects in quantitative SPECT reconstruction. The obtained optimal acquisition energy window was 100-160 keV. The values of the proposed FOM were much larger than the FOM taking into account only the variance of the activity estimates, thus demonstrating in our experiment that the bias of the activity estimates due to model-mismatch was a more important factor than the variance in terms of limiting the reliability of activity estimates.

Imaging Tasks Scheduling for High-Altitude Airship in Emergency Condition Based on Energy-Aware Strategy

PubMed Central

Zhimeng, Li; Chuan, He; Dishan, Qiu; Jin, Liu; Manhao, Ma

2013-01-01

Aiming to the imaging tasks scheduling problem on high-altitude airship in emergency condition, the programming models are constructed by analyzing the main constraints, which take the maximum task benefit and the minimum energy consumption as two optimization objectives. Firstly, the hierarchy architecture is adopted to convert this scheduling problem into three subproblems, that is, the task ranking, value task detecting, and energy conservation optimization. Then, the algorithms are designed for the sub-problems, and the solving results are corresponding to feasible solution, efficient solution, and optimization solution of original problem, respectively. This paper makes detailed introduction to the energy-aware optimization strategy, which can rationally adjust airship's cruising speed based on the distribution of task's deadline, so as to decrease the total energy consumption caused by cruising activities. Finally, the application results and comparison analysis show that the proposed strategy and algorithm are effective and feasible. PMID:23864822

Modeling oil generation with time-temperature index graphs based on the Arrhenius equation

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

Hunt, J.M.; Lewan, M.D.; Hennet, R.J.C.

1991-04-01

The time and depth of oil generation from petroleum source rocks containing type II kerogens can be determined using time-temperature index (TTI) graphs based on the Arrhenius equation. Activation energies (E) and frequency factors (A) used in the Arrhenius equation were obtained from hydrous pyrolysis experiments on rock samples in which the kerogens represent the range of type II kerogen compositions encountered in most petroleum basins. The E and A values obtained were used to construct graphs that define the beginning and end of oil generation for most type II kerogens having chemical compositions in the range of these standards.more » Activation energies of these standard kerogens vary inversely with their sulfur content. The kerogen with the highest sulfur content had the lowest E value and was the fastest in generating oil, whereas the kerogen with the lowest sulfur content had the highest E value and was the slowest in generating oil. These standard kerogens were designated as types IIA, B, C, and D on the basis of decreasing sulfur content and corresponding increasing time-temperature requirements for generating oil. The {Sigma}TTI{sub ARR} values determined graphically with these type II kerogen standards in two basin models were compared with a computer calculation using 2,000 increments. The graphical method came within {plus minus} 3% of the computer calculation. As type II kerogens are the major oil generators in the world, these graphs should have wide application in making preliminary evaluations of the depth of the oil window in exploration areas.« less

Binding of basic amphipathic peptides to neutral phospholipid membranes: a thermodynamic study applied to dansyl-labeled melittin and substance P analogues.

PubMed

Pérez-Payá, E; Porcar, I; Gómez, C M; Pedrós, J; Campos, A; Abad, C

1997-08-01

A thermodynamic approach is proposed to quantitatively analyze the binding isotherms of peptides to model membranes as a function of one adjustable parameter, the actual peptide charge in solution z(p)+. The main features of this approach are a theoretical expression for the partition coefficient calculated from the molar free energies of the peptide in the aqueous and lipid phases, an equation proposed by S. Stankowski [(1991) Biophysical Journal, Vol. 60, p. 341] to evaluate the activity coefficient of the peptide in the lipid phase, and the Debye-Hückel equation that quantifies the activity coefficient of the peptide in the aqueous phase. To assess the validity of this approach we have studied, by means of steady-state fluorescence spectroscopy, the interaction of basic amphipathic peptides such as melittin and its dansylcadaverine analogue (DNC-melittin), as well as a new fluorescent analogue of substance P, SP (DNC-SP) with neutral phospholipid membranes. A consistent quantitative analysis of each binding curve was achieved. The z(p)+ values obtained were always found to be lower than the physical charge of the peptide. These z(p)+ values can be rationalized by considering that the peptide charged groups are strongly associated with counterions in buffer solution at a given ionic strength. The partition coefficients theoretically derived using the z(p)+ values were in agreement with those deduced from the Gouy-Chapman formalism. Ultimately, from the z(p)+ values the molar free energies for the free and lipid-bound states of the peptides have been calculated.

Application of Multipurpose Cadastre to Evaluate Energy Security of Land Parcel (Case Study: Gedung A and Gedung B, Institut Teknologi Sumatra)

NASA Astrophysics Data System (ADS)

Alif, S. M.; Nugroho, A. P.; Leksono, B. E.

2018-03-01

Energy security has one of its dimensions: Short-term energy security which focuses on the ability of the energy system to react promptly to sudden changes within the supply-demand balance. Non-energy components (such as land parcel) that comprise an energy system are analysed comprehensively with other component to measure energy security related to energy supply. Multipurpose cadastre which is an integrated land information system containing legal, physical, and cultural is used to evaluate energy (electrical energy) security of land parcel. The fundamental component of multipurpose cadastre used to evaluate energy security is attribute data which is the value of land parcel facilities. Other fundamental components (geographic control data, base map data, cadastral data) are used as position information and provide weight in room (part of land parcel) valuation. High value-room means the room is comfortable and/or used productively by its occupant. The method of valuation is by comparing one facility to other facilities. Facilities included in room valuation are relatively static items (such as chair, desk, and cabinet) except lamps and other electronic devices. The room value and number of electronic devices which consume electrical energy are correlated with each other. Consumption of electrical energy of electronic devices in the room with average value remains constant while consumption in other room needs to be evaluated to save the energy. The result of this research shows that room value correlate weakly with number of electronic device in corresponding room. It shows excess energy consumed in low-value room. Although numbers of electronic devices do not always mean the consumption of electrical energy and there are plenty electronic devices, it is recommended for occupant to be careful in utilizing electronic devices in low-value room to minimize energy consumption.

Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase.

PubMed

Roy, Sourav; Karmakar, Tarak; Prahlada Rao, Vasudeva S; Nagappa, Lakshmeesha K; Balasubramanian, Sundaram; Balaram, Hemalatha

2015-05-01

P. falciparum (Pf) hypoxanthine guanine xanthine phosphoribosyltransferase (HGXPRT) exhibits a unique mechanism of activation where the enzyme switches from a low activity (unactivated) to a high activity (activated) state upon pre-incubation with substrate/products. Xanthine phosphoribosylation by unactivated PfHGXPRT exhibits a lag phase, the duration of which reduces with an increase in concentration of the enzyme or substrate, PRPP·Mg(2+). Activated PfHGXPRT does not display the lag phase and exhibits a ten-fold drop in the Km value for PRPP·Mg(2+). These observations suggest the involvement of ligand-mediated oligomerization and conformational changes in the process of activation. The dipeptide Leu-Lys in the PPi binding site of human and T. gondii HG(X)PRT that facilitates PRPP·Mg(2+) binding by isomerization from trans to cis conformation is conserved in PfHGXPRT. Free energy calculations using the well-tempered metadynamics technique show the ligand-free enzyme to be more stable when this dipeptide is in the trans conformation than in the cis conformation. The high rotational energy barrier observed for the conformational change from experimental and computational studies permits delineation of the activation mechanism.

Alkaline hydrothermal liquefaction of swine carcasses to bio-oil

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

Zheng, Ji-Lu, E-mail: triace@163.com; Zhu, Ming-Qiang; Wu, Hai-tang

Highlights: • Swine carcasses can be converted to bio-oil by alkaline hydrothermal liquefaction. • It seems that the use of the bio-oil for heat or CHP is technically suitable. • Some valuable chemicals were found in the bio-oils. • The bio-oil and the solid residue constituted an energy efficiency of 93.63% for the feedstock. • The solid residue can be used as a soil amendment, to sequester C and for preparing activated carbon. - Abstract: It is imperative that swine carcasses are disposed of safely, practically and economically. Alkaline hydrothermal liquefaction of swine carcasses to bio-oil was performed. Firstly, themore » effects of temperature, reaction time and pH value on the yield of each liquefaction product were determined. Secondly, liquefaction products, including bio-oil and solid residue, were characterized. Finally, the energy recovery ratio (ERR), which was defined as the energy of the resultant products compared to the energy input of the material, was investigated. Our experiment shows that reaction time had certain influence on the yield of liquefaction products, but temperature and pH value had bigger influence on the yield of liquefaction products. Yields of 62.2 wt% bio-oil, having a high heating value of 32.35 MJ/kg and a viscosity of 305cp, and 22 wt% solid residue were realized at a liquefaction temperature of 250 °C, a reaction time of 60 min and a pH value of 9.0. The bio-oil contained up to hundreds of different chemical components that may be classified according to functional groups. Typical compound classes in the bio-oil were hydrocarbons, organic acids, esters, ketones and heterocyclics. The energy recovery ratio (ERR) reached 93.63%. The bio-oil is expected to contribute to fossil fuel replacement in stationary applications, including boilers and furnaces, and upgrading processes for the bio-oil may be used to obtain liquid transport fuels.« less

A Predictive Model of Daily Seismic Activity Induced by Mining, Developed with Data Mining Methods

NASA Astrophysics Data System (ADS)

Jakubowski, Jacek

2014-12-01

The article presents the development and evaluation of a predictive classification model of daily seismic energy emissions induced by longwall mining in sector XVI of the Piast coal mine in Poland. The model uses data on tremor energy, basic characteristics of the longwall face and mined output in this sector over the period from July 1987 to March 2011. The predicted binary variable is the occurrence of a daily sum of tremor seismic energies in a longwall that is greater than or equal to the threshold value of 105 J. Three data mining analytical methods were applied: logistic regression,neural networks, and stochastic gradient boosted trees. The boosted trees model was chosen as the best for the purposes of the prediction. The validation sample results showed its good predictive capability, taking the complex nature of the phenomenon into account. This may indicate the applied model's suitability for a sequential, short-term prediction of mining induced seismic activity.

Predicting green: really radical (plant) predictive processing

PubMed Central

Friston, Karl

2017-01-01

In this article we account for the way plants respond to salient features of their environment under the free-energy principle for biological systems. Biological self-organization amounts to the minimization of surprise over time. We posit that any self-organizing system must embody a generative model whose predictions ensure that (expected) free energy is minimized through action. Plants respond in a fast, and yet coordinated manner, to environmental contingencies. They pro-actively sample their local environment to elicit information with an adaptive value. Our main thesis is that plant behaviour takes place by way of a process (active inference) that predicts the environmental sources of sensory stimulation. This principle, we argue, endows plants with a form of perception that underwrites purposeful, anticipatory behaviour. The aim of the article is to assess the prospects of a radical predictive processing story that would follow naturally from the free-energy principle for biological systems; an approach that may ultimately bear upon our understanding of life and cognition more broadly. PMID:28637913

Kinetic characterization of the deproteinization of trabecular and cortical bovine femur bones.

PubMed

Castro-Ceseña, Ana B; Sánchez-Saavedra, M Pilar; Novitskaya, Ekaterina E; Chen, Po-Yu; Hirata, Gustavo A; McKittrick, Joanna

2013-12-01

The present study proposes an interpretation of the mechanism of bone deproteinization. Cortical and trabecular bovine femur bones were deproteinized using 6% NaOCl (37, 50, 60°C). The kinetic parameters (rate constant and activation energy) were calculated, and the surface area of each type of bone was considered. A statistical analysis of the rate constants shows that cortical bone deproteinizes at a lower rate than trabecular. The activation energy is higher for trabecular than cortical bone, and no significant differences are found in the protein concentration values for both bones. Therefore, although trabecular bone deproteinizes at a higher rate than cortical, trabecular bone requires more energy for the deproteinization reaction to take place. Considering that both types of bones are constituted by mineral, protein, and water; the present work shows that the individual inner matrix architecture of trabecular and cortical bones, along with characteristics such as the mineral concentration and its bonding with collagen fibers, may be the responsible factors that control protein depletion. © 2013.

Thermochemical investigations in the system Cd–Gd

PubMed Central

Reichmann, Thomas L.; Ganesan, Rajesh; Ipser, Herbert

2014-01-01

Vapour pressure measurements were performed in terms of a non-isothermal isopiestic method to determine vapour pressures of Cd in the system Cd–Gd between 693 and 1045 K. From these results thermodynamic activities of Cd were derived as a function of temperature for the composition range 52–86 at.% Cd. By employing an adapted Gibbs–Helmholtz equation, partial molar enthalpies of mixing of Cd were obtained for the corresponding composition range, which were used to convert the activity values of Cd to a common average sample temperature of 773 K. The relatively large variation of the activity across the homogeneity ranges of the phases Cd2Gd and Cd45Gd11 indicates that they probably belong to the most stable intermetallic compounds in this system. An activity value of Gd for the two phase field Cd6Gd+L was available from literature and served as an integration constant for a Gibbs–Duhem integration. Integral Gibbs energies are presented between 51 and 100 at.% Cd at 773 K, referred to Cd(l) and α-Gd(s) as standard states. Gibbs energies of formation for the exact stoichiometric compositions of the phases Cd58Gd13, Cd45Gd11, Cd3Gd and Cd2Gd were obtained at 773 K as about −19.9, −21.1, −24.8, and −30.0 kJ g atom−1, respectively. PMID:25328283

'Her shape' intervention programme for obese women with high breast adiposity.

PubMed

Juliana, Norsham; Shahar, Suzana; Sahar, Mohd Azmani; Ghazali, Ahmad Rohi; Manaf, Zahara Abdul; Noah, Rahim Md

2017-03-01

Nutrition and physical activity interventions is beneficial in reversing obesity. However far too little attention has been paid to the effect of these interventions on breast tissues. Thus, the aim of this study was to explore the effect of a home-based dietary and physical activity intervention (the Her Shape Program) on metabolic parameters, blood biomarkers and adiposity at the breast. A randomized controlled study was conducted on obese women with high breast adiposity (<0.1 Sm-1), aged 40-60 years in Klang Valley, Malaysia. Subjects were assigned to intervention (n=16) and control group (n=15). Intervention group received a home based health education package with close monitoring weekly, personal diet consultation and physical training in group. Assessment was ascertained at three time points; baseline, weeks 8 and 16. Outcome measures were the energy intake, physical activity, body composition, blood tests, blood biomarkers and electrical impedance tomography (EIT) quantitative values. Analyses were done using 2-way repeated measures ANOVA. All subjects completed the program without any drop-out. The HSI group had 100% compliance towards the intervention program; their energy intake was reduced for approximately 35% and their activity score was increased for approximately 11%. A significant interaction effect was found in body weight, body mass index (BMI), total cholesterol/HDL, vitamin C intake and matrix metallopeptidase 9 (MMP-9) (p<0.05). Interestingly, their EIT extremum values were also significantly increased indicating a reduction of breast adiposity. The intervention program was successful in improving body composition, physical activities, MMP9 and breast adipose tissue composition.

Enclosure for thermoelectric refrigerator and method

NASA Technical Reports Server (NTRS)

Park, Brian V. (Inventor); McGrath, Ralph D. (Inventor)

1997-01-01

An enclosed structure is provided for use with a refrigerator having a door assembly. The enclosed structure preferably contains superinsulation materials and a plurality of matching drawers. The enclosed structure preferably includes corner joints which minimize thermal energy transfer between adjacent superinsulation panels. The refrigerator may include a cooling system having a thermoelectric device for maintaining the temperature within the refrigerator at selected values. If desired, a fluid cooling system and an active gasket may also be provided between the door assembly and the enclosed structure. The fluid cooling system preferably includes a second thermoelectric device to maintain the temperature of fluid flowing through the active gasket at a selected value. The drawers associated with the refrigerator may be used for gathering, processing, shipping and storing food or other perishable items.

Investigation of epi-thermal shape-parameter needed for precision analysis of activation

NASA Astrophysics Data System (ADS)

Elmaghraby, Elsayed K.

2017-06-01

The present work aims to expose factors that alter the isotope's effective resonance energy and its resonance integral in order to have consistency between the experimental observation of integral experiments and the prediction of the reaction rate. The investigation is based on disclosing the interference among resonances in Breit-Wigner and Reich-Moore representations to make the investigation of the statistical nature of resonances possible. The shape-parameter influence on the isotope's behavior in epi-thermal neutron field was investigated in the range from -0.1 to 0.1. Evaluated resonance data given in Evaluated Nuclear Data Files (ENDF/B VII.1) and temperature-dependent cross-sections of Point2015 are used. Only resolved resonances are considered in the present assessment. Tabulated values of resonance integrals and effective resonance energies with their moments are given for the majority of ENDF's isotopes. The reported data can be used, directly, to compute the integral parameters for any value of shape-parameter without the need to use numerical software tools. Correlations among effective resonance energy, experimental level spacing and resonance integral are discussed.

Extracting ligands from receptors by reversed targeted molecular dynamics.

PubMed

Wolf, Romain M

2015-11-01

Short targeted MD trajectories are used to expel ligands from binding sites. The expulsion is governed by a linear increase of the target RMSD value, growing from zero to an arbitrary chosen final RMSD that forces the ligand to a selected distance outside of the receptor. The RMSD lag (i.e., the difference between the imposed and the actual RMSD) can be used to follow barriers encountered by the ligand during its way out of the receptor. The force constant used for the targeted MD can transform the RMSD lag into a strain energy. Integration of the (time-dependent) strain energy over time yields a value with the dimensions of "action" (i.e, energy multiplied by time) and can serve as a measure for the overall effort required to extract the ligand from its binding site. Possibilities to compare (numerically and graphically) the randomly detected exit pathways are discussed. As an example, the method is tested on the exit of bisphenol A from the human estrogen-related receptor [Formula: see text] and of GW0072 from the peroxysome proliferator activated receptor.

Low validity of the Sensewear Pro3 activity monitor compared to indirect calorimetry during simulated free living in patients with osteoarthritis of the hip

PubMed Central

2014-01-01

Background To validate physical activity estimates by the Sensewear Pro3 activity monitor compared with indirect calorimetry during simulated free living in patients diagnosed with osteoarthritis of the hip pre or post total hip arthroplasty. Methods Twenty patients diagnosed with hip osteoarthritis (10 pre- and 10 post total hip arthroplasty; 40% female; age: 63.3 ± 9.0; BMI: 23.7 ± 3.7). All patients completed a 2 hour protocol of simulated free living with 8 different typical physical activity types. Energy consumption (kcal/min) was estimated by the Sense Wear pro3 Armband activity monitor and validated against indirect calorimetry (criterion method) by means of a portable unit (Cosmed K4b2). Bias and variance was analyzed using functional ANOVA. Results Mean bias during all activities was 1.5 Kcal/min 95%CI [1.3; 1.8] corresponding to 72% (overestimation). Normal gait speed showed an overestimation of 2.8 Kcal/min, 95%CI [2.3; 3.3] (93%) while an underestimation of -1.1 Kcal/min, 95%CI [-1.8; -0.3] (-25%) was recorded during stair climb. Activities dominated by upper body movements showed large overestimation with 4.37 Kcal/min, 95%CI [3.8; 5.1] (170%) being recorded during gardening. Both bias and variance appeared to be dependent on activity type. Conclusion The activity monitor generally overestimated the energy consumption during common activities of low to medium intensity in the patient group. The size and direction of the bias was highly dependent on the activity type which indicates the activity monitor is of limited value in patients with hip osteoarthritis and that the results do not express the real energy expenditure. PMID:24552503

METs in adults while playing active video games: a metabolic chamber study.

PubMed

Miyachi, Motohiko; Yamamoto, Kenta; Ohkawara, Kazunori; Tanaka, Shigeho

2010-06-01

Active video game systems controlled through arm gestures and motions (Nintendo Wii Sports) and video games controlled through force plate (Wii Fit Plus) are becoming increasingly popular. This study was performed to determine the energy expenditure (EE) during Wii Fit Plus and Wii Sports game activities. Twelve adult men and women performed all the activities of Wii Sports (five activities: golf, bowling, tennis, baseball, and boxing) and Wii Fit Plus (63 activities classified as yoga, resistance, balance, and aerobic exercises). Each activity was continued for at least 8 min to obtain a steady-state EE. Because EE was assessed in an open-circuit indirect metabolic chamber consisting of an airtight room (20,000 or 15,000 L), subjects were freed of apparatus to collect expired gas while playing the games. MET value was calculated from resting EE and steady-state EE during activity. The mean MET values of all 68 activities were distributed over a wide range from 1.3 METs (Lotus Focus) to 5.6 METs (single-arm stand). The mean MET values in yoga, balance, resistance, and aerobic exercise of Wii Fit Plus and Wii Sports were 2.1, 2.0, 3.2, 3.4, and 3.0 METs, respectively. Forty-six activities (67%) were classified as light intensity (<3 METs), and 22 activities (33%) were classified as moderate intensity (3.0-6.0 METs). There were no vigorous-intensity activities (>6.0 METs). Time spent playing one-third of the activities supplied by motion- and gesture-controlled video games can count toward the daily amount of exercise required according to the guidelines provided by the American College of Sports Medicine and the American Heart Association, which focus on 30 min of moderate-intensity daily physical activity 5 d x wk(-1).

Rapidity gaps between jets in photoproduction at HERA

NASA Astrophysics Data System (ADS)

Derrick, M.; Krakauer, D.; Magill, S.; Mikunas, D.; Musgrave, B.; Repond, J.; Stanek, R.; Talaga, R. L.; Zhang, H.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Bruni, P.; Cara Romeo, G.; Castellini, G.; Chiarini, M.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Nemoz, C.; Palmonari, F.; Polini, A.; Sartorelli, G.; Timellini, R.; Zamora Garcia, Y.; Zichichi, A.; Bornheim, A.; Crittenden, J.; Desch, K.; Diekmann, B.; Doeker, T.; Eckert, M.; Feld, L.; Frey, A.; Geerts, M.; Grothe, M.; Hartmann, H.; Heinloth, K.; Heinz, L.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mengel, S.; Mollen, J.; Paul, E.; Pfeiffer, M.; Rembser, Ch.; Schramm, D.; Stamm, J.; Wedemeyer, R.; Campbell-Robson, S.; Cassidy, A.; Cottingham, W. N.; Dyce, N.; Foster, B.; George, S.; Hayes, M. E.; Heath, G. P.; Heath, H. F.; Morgado, C. J. S.; O'Mara, J. A.; Piccioni, D.; Roff, D. G.; Tapper, R. J.; Yoshida, R.; Rau, R. R.; Arneodo, M.; Ayad, R.; Capua, M.; Garfagnini, A.; Iannotti, L.; Schioppa, M.; Susinno, G.; Bernstein, A.; Caldwell, A.; Cartiglia, N.; Parsons, J. A.; Ritz, S.; Sciulli, F.; Straub, P. B.; Wai, L.; Yang, S.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Piotrzkowski, K.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Jeleń, K.; Kisielewska, D.; Kowalski, T.; Przybycień, M.; Rulikowska-Zarȩbska, E.; Suszycki, L.; Zajaç, J.; Kotański, A.; Bauerdick, L. A. T.; Behrens, U.; Beier, H.; Bienlein, J. K.; Coldewey, C.; Deppe, O.; Desler, K.; Drews, G.; Flasiński, M.; Gilkinson, D. J.; Glasman, C.; Göttlicher, P.; Groß-Knetter, J.; Gutjahr, B.; Haas, T.; Hain, W.; Hasell, D.; Heßling, H.; Iga, Y.; Johnson, K. F.; Joos, P.; Kasemann, M.; Klanner, R.; Koch, W.; Köpke, L.; Kötz, U.; Kowalski, H.; Labs, J.; Ladage, A.; Löhr, B.; Löwe, M.; Lüke, D.; Mainusch, J.; Mańczak, O.; Monteiro, T.; Ng, J. S. T.; Nickel, S.; Notz, D.; Ohrenberg, K.; Roco, M.; Rohde, M.; Roldán, J.; Schneekloth, U.; Schulz, W.; Selonke, F.; Stiliaris, E.; Surrow, B.; Voß, T.; Westphal, D.; Wolf, G.; Youngman, C.; Zeuner, W.; Zhou, J. F.; Grabosch, H. J.; Kharchilava, A.; Leich, A.; Mari, S. M.; Mattingly, M. C. K.; Meyer, A.; Schlenstedt, S.; Wulff, N.; Barbagli, G.; Gallo, E.; Pelfer, P.; Anzivino, G.; Maccarrone, G.; De Pasquale, S.; Votano, L.; Bamberger, A.; Eisenhardt, S.; Freidhof, A.; Söldner-Rembold, S.; Schroeder, J.; Trefzger, T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Saxon, D. H.; Utley, M. L.; Wilson, A. S.; Dannemann, A.; Holm, U.; Horstmann, D.; Neumann, T.; Sinkus, R.; Wick, K.; Badura, E.; Burow, B. D.; Hagge, L.; Lohrmann, E.; Milewski, J.; Nakahata, M.; Pavel, N.; Poelz, G.; Schott, W.; Zetsche, F.; Bacon, T. C.; Bruemmer, N.; Butterworth, I.; Harris, V. L.; Hung, B. Y. H.; Long, K. R.; Miller, D. B.; Morawitz, P. P. O.; Prinias, A.; Sedgbeer, J. K.; Whitfield, A. F.; Mallik, U.; McCliment, E.; Wang, M. Z.; Wang, S. M.; Wu, J. T.; Cloth, P.; Filges, D.; An, S. H.; Hong, S. M.; Nam, S. V.; Park, S. K.; Suh, M. H.; Yon, S. H.; Imlay, R.; Kartik, S.; Kim, H.-J.; McNeil, R. R.; Metcalf, W.; Nadendla, V. K.; Barreiro, F.; Cases, G.; Fernandez, J. P.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; Martinez, M.; del Peso, J.; Puga, J.; Terron, J.; de Trocóniz, J. F.; Smith, G. R.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Matthews, C. G.; Patel, P. M.; Sinclair, L. E.; Stairs, D. G.; St. Laurent, M.; Ullmann, R.; Zacek, G.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Gladilin, L. K.; Golubkov, Yu. A.; Kobrin, V. D.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Yu.; Proskuryakov, A. S.; Savin, A. A.; Shcheglova, L. M.; Solomin, A. N.; Zotov, N. P.; Botje, M.; Chlebana, F.; Dake, A.; Engelen, J.; de Kamps, M.; Kooijman, P.; Kruse, A.; Tiecke, H.; Verkerke, W.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; van Woudenberg, R.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Gilmore, J.; Honscheid, K.; Li, C.; Ling, T. Y.; McLean, K. W.; Nylander, P.; Park, I. H.; Romanowski, T. A.; Seidlein, R.; Bailey, D. S.; Byrne, A.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Harnew, N.; Lancaster, M.; Lindemann, L.; McFall, J. D.; Nath, C.; Noyes, V. A.; Quadt, A.; Tickner, J. R.; Uijterwaal, H.; Walczak, R.; Waters, D. S.; Wilson, F. F.; Yip, T.; Abbiendi, G.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; De Giorgi, M.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Bulmahn, J.; Butterworth, J. M.; Feild, R. G.; Oh, B. Y.; Okrasinski, J. R.; Whitmore, J. J.; D'Agostini, G.; Marini, G.; Nigro, A.; Tassi, E.; Hart, J. C.; McCubbin, N. A.; Prytz, K.; Shah, T. P.; Short, T. L.; Barberis, E.; Dubbs, T.; Heusch, C.; Van Hook, M.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Williams, D. C.; Biltzinger, J.; Seifert, R. J.; Schwarzer, O.; Walenta, A. H.; Zech, G.; Abramowicz, H.; Briskin, G.; Dagan, S.; Händel-Pikielny, C.; Levy, A.; Fleck, J. I.; Hasegawa, T.; Hazumi, M.; Ishii, T.; Kuze, M.; Mine, S.; Nagasawa, Y.; Nakao, M.; Suzuki, I.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Chiba, M.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Nakamitsu, Y.; Yamauchi, K.; Cirio, R.; Costa, M.; Ferrero, M. I.; Lamberti, L.; Maselli, S.; Peroni, C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Bandyopadhyay, D.; Benard, F.; Brkic, M.; Gingrich, D. M.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Polenz, S.; Sampson, C. R.; Teuscher, R. J.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Blankenship, K.; Lu, B.; Mo, L. W.; Bogusz, W.; Charchuła, K.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprzak, M.; Krzyżanowski, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Żarnecki, A. F.; Adamus, M.; Eisenberg, Y.; Karshon, U.; Revel, D.; Zer-Zion, D.; Ali, I.; Badgett, W. F.; Behrens, B.; Dasu, S.; Fordham, C.; Foudas, C.; Goussiou, A.; Loveless, R. J.; Reeder, D. D.; Silverstein, S.; Smith, W. H.; Vaiciulis, A.; Wodarczyk, M.; Tsurugai, T.; Bhadra, S.; Cardy, M. L.; Fagerstroem, C.-P.; Frisken, W. R.; Furutani, K. M.; Khakzad, M.; Murray, W. N.; Schmidke, W. B.; ZEUS Collaboration

1996-02-01

Photoproduction events which have two or more jets have been studied in the Wγp range 135 GeV < Wγp < 280 GeV with the ZEUS detector at HERA. A class of events is observed with little hadronic activity between the jets. The jets are separated by pseudorapidity intervals (Δη) of up to four units and have transverse energies greater than 6 GeV. A gap is defined as the absence between the jets of particles with transverse energy greater than 300 MeV. The fraction of events containing a gap is measured as a function of Δη. It decreases exponentially as expected for processes in which colour is exchanged between the jets, up to a value of Δη ˜ 3, then reaches a cconstant value of about 0.1. The excess above the exponential fall-off can be interpreted as evidence for hard diffractive scattering via a strongly interacting colour singlet object.

Prediction of bioavailability of selected bisphosphonates using in silico methods towards categorization into a biopharmaceutical classification system.

PubMed

Biernacka, Joanna; Betlejewska-Kielak, Katarzyna; Kłosińska-Szmurło, Ewa; Pluciński, Franciszek A; Mazurek, Aleksander P

2013-01-01

The physicochemical properties relevant to biological activity of selected bisphosphonates such as clodronate disodium salt, etidronate disodium salt, pamidronate disodium salt, alendronate sodium salt, ibandronate sodium salt, risedronate sodium salt and zoledronate disodium salt were determined using in silico methods. The main aim of our research was to investigate and propose molecular determinants thataffect bioavailability of above mentioned compounds. These determinants are: stabilization energy (deltaE), free energy of solvation (deltaG(solv)), electrostatic potential, dipole moment, as well as partition and distribution coefficients estimated by the log P and log D values. Presented values indicate that selected bisphosphonates a recharacterized by high solubility and low permeability. The calculated parameters describing both solubility and permeability through biological membranes seem to be a good bioavailability indicators of bisphosphonates examined and can be a useful tool to include into Biopharmaceutical Classification System (BCS) development.

Excitation functions of nuclear reactions induced by alpha particles up to 42 MeV on natTi for monitoring purposes and TLA

NASA Astrophysics Data System (ADS)

Hermanne, A.; Sonck, M.; Takács, S.; Szelecsényi, F.; Tárkányi, F.

1999-05-01

Excitation functions for the reactions induced by alpha particles on natTi foils and leading to the formation of 44m,44g,46,47,48Sc; 48,51Cr and 48V were determined using the stacked foil technique for energies from the respective reaction thresholds up to 42 MeV. The new experimental values are compared to earlier literature values and generally good accordance is found. It appears that the natTi(α,x) 51Cr reaction is particularly useful for monitoring α-beams in the 10-20 MeV region while for energies above 20 MeV the natTi(α,x) 47Sc reaction or the natTi(α,x) 48V reaction are more suited. The excitation functions established can be used to determine calibration curves for thin layer activation (TLA) as well.

Polypeptide Translocation Through the Mitochondrial TOM Channel: Temperature-Dependent Rates at the Single-Molecule Level.

PubMed

Mahendran, Kozhinjampara R; Lamichhane, Usha; Romero-Ruiz, Mercedes; Nussberger, Stephan; Winterhalter, Mathias

2013-01-03

The TOM protein complex facilitates the transfer of nearly all mitochondrial preproteins across outer mitochondrial membranes. Here we characterized the effect of temperature on facilitated translocation of a mitochondrial presequence peptide pF1β. Ion current fluctuations analysis through single TOM channels revealed thermodynamic and kinetic parameters of substrate binding and allowed determining the energy profile of peptide translocation. The activation energy for the on-rate and off-rate of the presequence peptide into the TOM complex was symmetric with respect to the electric field and estimated to be about 15 and 22 kT per peptide. These values are above that expected for free diffusion of ions in water (6 kT) and reflect the stronger interaction in the channel. Both values are in the range for typical enzyme kinetics and suggest one process without involving large conformational changes within the channel protein.

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

Attia, R.M.; Gamal, R.F.

The enzymatic properties of cellulase Cx (B-14-glucan 4-glucano hydrolase, 3.2.1.4) were studied. The enzyme was obtained from a local isolate of Aspergillus niger R-1237. The reaction followed first order kinetics. The apparent temperature optimum fell at about 60 degrees Centigrade. The enthalpy of activiation of the ES-complex was calculated as about 2600 cal/mole. The Arrhenius equation is valid, and the energy of activation of the forward reaction (E) was calculated to be 12600 cal/mole. The standard free energy change (delta G) and the standard entropy change (delta G) were found to be - 102.7 cal/mole and plus 39.3 cal/mole/degree atmore » 50 degrees Centigrade. The values of thermodynamic quantities at other temperatures ranging from 30 degrees to 60 degrees Centigrade were also studied. The effect of temperatures on the two parameters, i.e. Vmax and Km values were discussed.« less

A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs.

PubMed

Remko, Milan; Remková, Anna; Broer, Ria

2016-03-19

Theoretical chemistry methods have been used to study the molecular properties of antiplatelet agents (ticlopidine, clopidogrel, prasugrel, elinogrel, ticagrelor and cangrelor) and several thiol-containing active metabolites. The geometries and energies of most stable conformers of these drugs have been computed at the Becke3LYP/6-311++G(d,p) level of density functional theory. Computed dissociation constants show that the active metabolites of prodrugs (ticlopidine, clopidogrel and prasugrel) and drugs elinogrel and cangrelor are completely ionized at pH 7.4. Both ticagrelor and its active metabolite are present at pH = 7.4 in neutral undissociated form. The thienopyridine prodrugs ticlopidine, clopidogrel and prasugrel are lipophilic and insoluble in water. Their lipophilicity is very high (about 2.5-3.5 logP values). The polar surface area, with regard to the structurally-heterogeneous character of these antiplatelet drugs, is from very large interval of values of 3-255 Ų. Thienopyridine prodrugs, like ticlopidine, clopidogrel and prasugrel, with the lowest polar surface area (PSA) values, exhibit the largest absorption. A high value of polar surface area (PSA) of cangrelor (255 Ų) results in substantial worsening of the absorption in comparison with thienopyridine drugs.