Reduced exercise time in competitive simulations consequent to low level ozone exposure

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

Schelegle, E.S.; Adams, W.C.

Ten highly trained endurance athletes were studied to determine the effects of exposure to low ozone (O/sub 3/) concentrations on simulated competitive endurance performance and associated physiological and subjective symptom responses. Each subject was randomly exposed to filtered air (FA), and to 0.12, 0.18, and 0.24 ppm O/sub 3/ while performing a 1 h competitive simulation protocol on a bicycle ergometer. Endurance performance was evaluated by the number of subjects unable to complete rides (last 30 min at an intense work load of approximately 86% VO/sub 2/max). All subjects completed the FA exposure, whereas one, five, and seven subjects didmore » not complete the 0.12, 0.18, and 0.24 ppm O/sub 3/ exposures, respectively. Statistical analysis indicated a significant (P less than 0.05) increase in the inability of subjects to complete the competitive simulations with increasing O/sub 3/ concentration, including a significant difference between the 0.24 ppm O/sub 3/ and FA exposure. Significant decreases (P less than 0.05) were also observed following the 0.18 and 0.24 ppm O/sub 3/ exposures, respectively, in forced vital capacity (-7.8 and -9.9%), and forced expiratory volume in 1 s (-5.8 and -10.5%). No significant O/sub 3/ effect was observed for exercise respiratory metabolism or ventilatory pattern responses. However, the number of reported subjective symptoms increased significantly following the 0.18 and 0.24 ppm O/sub 3/ protocols. These data demonstrate significant decrements in simulated competitive endurance performance and in pulmonary function, with accompanying enhanced subjective symptoms, following exposure to low O/sub 3/ levels commonly observed in numerous metropolitan environments during the summer months.« less

Low Thrust Orbital Maneuvers Using Ion Propulsion

NASA Astrophysics Data System (ADS)

Ramesh, Eric

2011-10-01

Low-thrust maneuver options, such as electric propulsion, offer specific challenges within mission-level Modeling, Simulation, and Analysis (MS&A) tools. This project seeks to transition techniques for simulating low-thrust maneuvers from detailed engineering level simulations such as AGI's Satellite ToolKit (STK) Astrogator to mission level simulations such as the System Effectiveness Analysis Simulation (SEAS). Our project goals are as follows: A) Assess different low-thrust options to achieve various orbital changes; B) Compare such approaches to more conventional, high-thrust profiles; C) Compare computational cost and accuracy of various approaches to calculate and simulate low-thrust maneuvers; D) Recommend methods for implementing low-thrust maneuvers in high-level mission simulations; E) prototype recommended solutions.

Molecular-Level Simulations of the Turbulent Taylor-Green Flow

NASA Astrophysics Data System (ADS)

Gallis, M. A.; Bitter, N. P.; Koehler, T. P.; Plimpton, S. J.; Torczynski, J. R.; Papadakis, G.

2017-11-01

The Direct Simulation Monte Carlo (DSMC) method, a statistical, molecular-level technique that provides accurate solutions to the Boltzmann equation, is applied to the turbulent Taylor-Green vortex flow. The goal of this work is to investigate whether DSMC can accurately simulate energy decay in a turbulent flow. If so, then simulating turbulent flows at the molecular level can provide new insights because the energy decay can be examined in detail from molecular to macroscopic length scales, thereby directly linking molecular relaxation processes to macroscopic transport processes. The DSMC simulations are performed on half a million cores of Sequoia, the 17 Pflop platform at Lawrence Livermore National Laboratory, and the kinetic-energy dissipation rate and the energy spectrum are computed directly from the molecular velocities. The DSMC simulations are found to reproduce the Kolmogorov -5/3 law and to agree with corresponding Navier-Stokes simulations obtained using a spectral method. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Influence of mill scale and rust layer on the corrosion resistance of low-alloy steel in simulated concrete pore solution

NASA Astrophysics Data System (ADS)

Shi, Jin-jie; Ming, Jing

2017-01-01

Electrochemical impedance spectroscopy, cyclic potentiodynamic polarization measurements, and scanning electron microscopy in conjunction with energy-dispersive X-ray spectroscopy were used to investigate the influence of mill scale and rust layer on the passivation capability and chloride-induced corrosion behaviors of conventional low-carbon (LC) steel and low-alloy (LA) steel in simulated concrete pore solution. The results show that mill scale exerts different influences on the corrosion resistance of both steels at various electrochemical stages. We propose that the high long-term corrosion resistance of LA steel is mainly achieved through the synergistic effect of a gradually formed compact, adherent and well-distributed Cr-enriched inner rust layer and the physical barrier protection effect of mill scale.

An easy-to-build, low-budget point-of-care ultrasound simulator: from Linux to a web-based solution.

PubMed

Damjanovic, Domagoj; Goebel, Ulrich; Fischer, Benedikt; Huth, Martin; Breger, Hartmut; Buerkle, Hartmut; Schmutz, Axel

2017-12-01

Hands-on training in point-of-care ultrasound (POC-US) should ideally comprise bedside teaching, as well as simulated clinical scenarios. High-fidelity phantoms and portable ultrasound simulation systems are commercially available, however, at considerable costs. This limits their suitability for medical schools. A Linux-based software for Emergency Department Ultrasound Simulation (edus2TM) was developed by Kulyk and Olszynski in 2011. Its feasibility for POC-US education has been well-documented, and shows good acceptance. An important limitation to an even more widespread use of edus2, however, may be due to the need for a virtual machine for WINDOWS ® systems. Our aim was to adapt the original software toward an HTML-based solution, thus making it affordable and applicable in any simulation setting. We created an HTML browser-based ultrasound simulation application, which reads the input of different sensors, triggering an ultrasound video to be displayed on a respective device. RFID tags, NFC tags, and QR Codes™ have been integrated into training phantoms or were attached to standardized patients. The RFID antenna was hidden in a mock ultrasound probe. The application is independent from the respective device. Our application was used successfully with different trigger/scanner combinations and mounted readily into simulated training scenarios. The application runs independently from operating systems or electronic devices. This low-cost, browser-based ultrasound simulator is easy-to-build, very adaptive, and independent from operating systems. It has the potential to facilitate POC-US training throughout the world, especially in resource-limited areas.

Numerical simulations of a transverse indirect circulation and low-level jet in the exit region of an upper-level jet

NASA Technical Reports Server (NTRS)

Brill, K. F.; Uccellini, L. W.; Burkhart, R. P.; Warner, T. T.; Anthes, R. A.

1985-01-01

A numerical study was performed of a severe weather event (tornado) which occurred on May 10, 1973 in the Ohio region. The situation was modeled with a primitive equation mesoscale dynamic formulation. Account was taken of precipitation, the planetary boundary layer parameters as bulk quantities, the vertical pressure gradient, and lateral boundary conditions based on radiosonde data. Two 12-hr simulations, adiabatic and nondivergent, respectively, were analyzed for relationships between upper and lower level jets. In the adiabatic formulation, a transverse circulation with a low level jet formed at the exit region of the upper level jet. The nondivergent situation led to similar, but weaker, phenomena. Both forms suggest that indirect circulation in the exit zone of an upper level jet is strongly influenced by the initial structure of the jet.

A digital retina-like low-level vision processor.

PubMed

Mertoguno, S; Bourbakis, N G

2003-01-01

This correspondence presents the basic design and the simulation of a low level multilayer vision processor that emulates to some degree the functional behavior of a human retina. This retina-like multilayer processor is the lower part of an autonomous self-organized vision system, called Kydon, that could be used on visually impaired people with a damaged visual cerebral cortex. The Kydon vision system, however, is not presented in this paper. The retina-like processor consists of four major layers, where each of them is an array processor based on hexagonal, autonomous processing elements that perform a certain set of low level vision tasks, such as smoothing and light adaptation, edge detection, segmentation, line recognition and region-graph generation. At each layer, the array processor is a 2D array of k/spl times/m hexagonal identical autonomous cells that simultaneously execute certain low level vision tasks. Thus, the hardware design and the simulation at the transistor level of the processing elements (PEs) of the retina-like processor and its simulated functionality with illustrative examples are provided in this paper.

Low level vapor verification of monomethyl hydrazine

NASA Technical Reports Server (NTRS)

Mehta, Narinder

1990-01-01

The vapor scrubbing system and the coulometric test procedure for the low level vapor verification of monomethyl hydrazine (MMH) are evaluated. Experimental data on precision, efficiency of the scrubbing liquid, instrument response, detection and reliable quantitation limits, stability of the vapor scrubbed solution, and interference were obtained to assess the applicability of the method for the low ppb level detection of the analyte vapor in air. The results indicated that the analyte vapor scrubbing system and the coulometric test procedure can be utilized for the quantitative detection of low ppb level vapor of MMH in air.

Dielectric spectroscopy in aqueous solutions of oligosaccharides: Experiment meets simulation

NASA Astrophysics Data System (ADS)

Weingärtner, Hermann; Knocks, Andrea; Boresch, Stefan; Höchtl, Peter; Steinhauser, Othmar

2001-07-01

We report the frequency-dependent complex dielectric permittivity of aqueous solutions of the homologous saccharides D(+)-glucose, maltose, and maltotriose in the frequency range 200 MHz⩽ν⩽20 GHz. For each solute, solutions having concentrations between 0.01 and 1 mol dm-3 were studied. In all measured spectra two dispersion/loss regions could be discerned. With the exception of the two most concentrated maltotriose solutions, a good description of the spectra by the superposition of two Debye processes was possible. The amplitudes and correlation times of the glucose and maltose solutions determined from fits of the experimental data were compared to those obtained in an earlier molecular dynamics study of such systems; the overall agreement between experiment and simulation is quite satisfactory. A dielectric component analysis of the simulation results permitted a more detailed assignment of the relaxation processes occurring on the molecular level. The physical picture emerging from this analysis is compared with traditional hydration models used in the interpretation of measured dielectric data. It is shown that the usual standard models do not capture an important contribution arising from cross terms due to dipolar interactions between solute and water, as well as between hydration water and bulk water. This finding suggests that conventional approaches to determine molecular dipole moments of the solutes may be problematic. This is certainly the case for solutes with small molecular dipole moments, but strong solute-solvent interactions, such as the saccharides studied here.

Molecular Simulation Uncovers the Conformational Space of the λ Cro Dimer in Solution

PubMed Central

Ahlstrom, Logan S.; Miyashita, Osamu

2011-01-01

The significant variation among solved structures of the λ Cro dimer suggests its flexibility. However, contacts in the crystal lattice could have stabilized a conformation which is unrepresentative of its dominant solution form. Here we report on the conformational space of the Cro dimer in solution using replica exchange molecular dynamics in explicit solvent. The simulated ensemble shows remarkable correlation with available x-ray structures. Network analysis and a free energy surface reveal the predominance of closed and semi-open dimers, with a modest barrier separating these two states. The fully open conformation lies higher in free energy, indicating that it requires stabilization by DNA or crystal contacts. Most NMR models are found to be unstable conformations in solution. Intersubunit salt bridging between Arg4 and Glu53 during simulation stabilizes closed conformations. Because a semi-open state is among the low-energy conformations sampled in simulation, we propose that Cro-DNA binding may not entail a large conformational change relative to the dominant dimer forms in solution. PMID:22098751

Molecular dynamics simulations of aqueous solutions of ethanolamines.

PubMed

López-Rendón, Roberto; Mora, Marco A; Alejandre, José; Tuckerman, Mark E

2006-08-03

We report on molecular dynamics simulations performed at constant temperature and pressure to study ethanolamines as pure components and in aqueous solutions. A new geometric integration algorithm that preserves the correct phase space volume is employed to study molecules having up to three ethanol chains. The most stable geometry, rotational barriers, and atomic charges were obtained by ab initio calculations in the gas phase. The calculated dipole moments agree well with available experimental data. The most stable conformation, due to intramolecular hydrogen bonding interactions, has a ringlike structure in one of the ethanol chains, leading to high molecular stability. All molecular dynamics simulations were performed in the liquid phase. The interaction parameters are the same for the atoms in the ethanol chains, reducing the number of variables in the potential model. Intermolecular hydrogen bonding is also analyzed, and it is shown that water associates at low water mole fractions. The force field reproduced (within 1%) the experimental liquid densities at different temperatures of pure components and aqueous solutions at 313 K. The excess and partial molar volumes are analyzed as a function of ethanolamine concentration.

Real-time cavity simulator-based low-level radio-frequency test bench and applications for accelerators

NASA Astrophysics Data System (ADS)

Qiu, Feng; Michizono, Shinichiro; Miura, Takako; Matsumoto, Toshihiro; Liu, Na; Wibowo, Sigit Basuki

2018-03-01

A Low-level radio-frequency (LLRF) control systems is required to regulate the rf field in the rf cavity used for beam acceleration. As the LLRF system is usually complex, testing of the basic functions or control algorithms of this system in real time and in advance of beam commissioning is strongly recommended. However, the equipment necessary to test the LLRF system, such as superconducting cavities and high-power rf sources, is very expensive; therefore, we have developed a field-programmable gate array (FPGA)-based cavity simulator as a substitute for real rf cavities. Digital models of the cavity and other rf systems are implemented in the FPGA. The main components include cavity baseband models for the fundamental and parasitic modes, a mechanical model of the Lorentz force detuning, and a model of the beam current. Furthermore, in our simulator, the disturbance model used to simulate the power-supply ripples and microphonics is also carefully considered. Based on the presented cavity simulator, we have established an LLRF system test bench that can be applied to different cavity operational conditions. The simulator performance has been verified by comparison with real cavities in KEK accelerators. In this paper, the development and implementation of this cavity simulator is presented first, and the LLRF test bench based on the presented simulator is constructed. The results are then compared with those for KEK accelerators. Finally, several LLRF applications of the cavity simulator are illustrated.

A low-rank control variate for multilevel Monte Carlo simulation of high-dimensional uncertain systems

NASA Astrophysics Data System (ADS)

Fairbanks, Hillary R.; Doostan, Alireza; Ketelsen, Christian; Iaccarino, Gianluca

2017-07-01

Multilevel Monte Carlo (MLMC) is a recently proposed variation of Monte Carlo (MC) simulation that achieves variance reduction by simulating the governing equations on a series of spatial (or temporal) grids with increasing resolution. Instead of directly employing the fine grid solutions, MLMC estimates the expectation of the quantity of interest from the coarsest grid solutions as well as differences between each two consecutive grid solutions. When the differences corresponding to finer grids become smaller, hence less variable, fewer MC realizations of finer grid solutions are needed to compute the difference expectations, thus leading to a reduction in the overall work. This paper presents an extension of MLMC, referred to as multilevel control variates (MLCV), where a low-rank approximation to the solution on each grid, obtained primarily based on coarser grid solutions, is used as a control variate for estimating the expectations involved in MLMC. Cost estimates as well as numerical examples are presented to demonstrate the advantage of this new MLCV approach over the standard MLMC when the solution of interest admits a low-rank approximation and the cost of simulating finer grids grows fast.

The structure of aqueous sodium hydroxide solutions: a combined solution x-ray diffraction and simulation study.

PubMed

Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás; Radnai, Tamás; Bakó, Imre; Sipos, Pál

2008-01-28

To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.

An adaptive multi-level simulation algorithm for stochastic biological systems

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

Lester, C., E-mail: lesterc@maths.ox.ac.uk; Giles, M. B.; Baker, R. E.

2015-01-14

Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms (SSA) to estimate system statistics. The Gillespie algorithm is exact, but computationally costly as it simulates every single reaction. As such, approximate stochastic simulation algorithms such as the tau-leap algorithm are often used. Potentially computationally more efficient, the system statistics generated suffer from significant bias unless tau is relatively small, in which case the computational time can be comparable to that of the Gillespie algorithm. The multi-level method [Anderson and Higham, “Multi-level Montemore » Carlo for continuous time Markov chains, with applications in biochemical kinetics,” SIAM Multiscale Model. Simul. 10(1), 146–179 (2012)] tackles this problem. A base estimator is computed using many (cheap) sample paths at low accuracy. The bias inherent in this estimator is then reduced using a number of corrections. Each correction term is estimated using a collection of paired sample paths where one path of each pair is generated at a higher accuracy compared to the other (and so more expensive). By sharing random variables between these paired paths, the variance of each correction estimator can be reduced. This renders the multi-level method very efficient as only a relatively small number of paired paths are required to calculate each correction term. In the original multi-level method, each sample path is simulated using the tau-leap algorithm with a fixed value of τ. This approach can result in poor performance when the reaction activity of a system changes substantially over the timescale of interest. By introducing a novel adaptive time-stepping approach where τ is chosen according to the stochastic behaviour of each sample path, we extend the applicability of the multi-level method to such cases. We

Simulation study on combination of GRACE monthly gravity field solutions

NASA Astrophysics Data System (ADS)

Jean, Yoomin; Meyer, Ulrich; Jäggi, Adrian

2016-04-01

The GRACE monthly gravity fields from different processing centers are combined in the frame of the project EGSIEM. This combination is done on solution level first to define weights which will be used for a combination on normal equation level. The applied weights are based on the deviation of the individual gravity fields from the arithmetic mean of all involved gravity fields. This kind of weighting scheme relies on the assumption that the true gravity field is close to the arithmetic mean of the involved individual gravity fields. However, the arithmetic mean can be affected by systematic errors in individual gravity fields, which consequently results in inappropriate weights. For the future operational scientific combination service of GRACE monthly gravity fields, it is necessary to examine the validity of the weighting scheme also in possible extreme cases. To investigate this, we make a simulation study on the combination of gravity fields. Firstly, we show how a deviated gravity field can affect the combined solution in terms of signal and noise in the spatial domain. We also show the impact of systematic errors in individual gravity fields on the resulting combined solution. Then, we investigate whether the weighting scheme still works in the presence of outliers. The result of this simulation study will be useful to understand and validate the weighting scheme applied to the combination of the monthly gravity fields.

Low GDP Solution and Glucose-Sparing Strategies for Peritoneal Dialysis.

PubMed

Szeto, Cheuk Chun; Johnson, David W

2017-01-01

Long-term exposure to a high glucose concentration in conventional peritoneal dialysis (PD) solution has a number of direct and indirect (via glucose degradation products [GDP]) detrimental effects on the peritoneal membrane, as well as systemic metabolism. Glucose- or GDP-sparing strategies often are hypothesized to confer clinical benefits to PD patients. Icodextrin (glucose polymer) solution improves peritoneal ultrafiltration and reduces the risk of fluid overload, but these beneficial effects are probably the result of better fluid removal rather than being glucose sparing. Although frequently used for glucose sparing, the role of amino acid-based solution in this regard has not been tested thoroughly. When glucose-free solutions are used in a combination regimen, published studies showed that glycemic control was improved significantly in diabetic PD patients, and there probably are beneficial effects on peritoneal function. However, the long-term effects of glucose-free solutions, used either alone or as a combination regimen, require further studies. On the other hand, neutral pH-low GDP fluids have been shown convincingly to preserve residual renal function and urine volume. The cost effectiveness of these solutions supports the regular use of neutral pH-low GDP solutions. Nevertheless, further studies are required to determine whether neutral pH-low GDP solutions exert beneficial effects on patient-level outcomes, such as peritonitis, technique survival, and patient survival. Copyright © 2017 Elsevier Inc. All rights reserved.

Biocorrosion properties of antibacterial Ti-10Cu sintered alloy in several simulated biological solutions.

PubMed

Liu, Cong; Zhang, Erlin

2015-03-01

Ti-10Cu sintered alloy has shown strong antibacterial properties against S. aureus and E. coli and good cell biocompatibility, which displays potential application in dental application. The corrosion behaviors of the alloy in five different simulated biological solutions have been investigated by electrochemical technology, surface observation, roughness measurement and immersion test. Five different simulated solutions were chosen to simulate oral condition, oral condition with F(-) ion, human body fluids with different pH values and blood system. It has been shown that Ti-10Cu alloy exhibits high corrosion rate in Saliva pH 3.5 solution and Saliva pH 6.8 + 0.2F solution but low corrosion rate in Hank's, Tyrode's and Saliva pH 6.8 solutions. The corrosion rate of Ti-10Cu alloy was in a order of Hank's, Tyrode's, Saliva pH 6.8, Saliva-pH 3.5 and Saliva pH 6.8 + 0.2F from slow to fast. All results indicated acid and F(-) containing conditions prompt the corrosion reaction of Ti-Cu alloy. It was suggested that the Cu ion release in the biological environments, especially in the acid and F(-) containing condition would lead to high antibacterial properties without any cell toxicity, displaying wide potential application of this alloy.

Iron-phosphate ceramics for solidification of mixed low-level waste

DOEpatents

Aloy, Albert S.; Kovarskaya, Elena N.; Koltsova, Tatiana I.; Macheret, Yevgeny; Medvedev, Pavel G.; Todd, Terry

2000-01-01

A method of immobilizing mixed low-level waste is provided which uses low cost materials and has a relatively long hardening period. The method includes: forming a mixture of iron oxide powders having ratios, in mass %, of FeO:Fe.sub.2 O.sub.3 :Fe.sub.3 O.sub.4 equal to 25-40:40-10:35-50, or weighing a definite amount of magnetite powder. Metallurgical cinder can also be used as the source of iron oxides. A solution of the orthophosphoric acid, or a solution of the orthophosphoric acid and ferric oxide, is formed and a powder phase of low-level waste and the mixture of iron oxide powders or cinder (or magnetite powder) is also formed. The acid solution is mixed with the powder phase to form a slurry with the ratio of components (mass %) of waste:iron oxide powders or magnetite:acid solution=30-60:15-10:55-30. The slurry is blended to form a homogeneous mixture which is cured at room temperature to form the final product.

Molecular dynamics simulation of solute diffusion in Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Kimura, Y.; Hirota, N.

We performed a molecular dynamics (MD) simulation for a system of 5 solute molecules in 495 solvent molecules interacting through the Lennard-Jones (LJ) 12-6 potential, in order to study solvent density effects on the diffusion coefficients in supercritical fluids. The effects of the size of the solute and the strength of the solute-solvent attractive interaction on the diffusion coefficient of the solute were examined. The diffusion coefficients of the solute molecules were calculated at T = 1.5 (in the LJ reduced unit), slightly above the critical temperature, from rho = 0.1 to rho = 0.95, where rho is the number density in the LJ reduced unit. The memory function in the generalized Langevin equation was calculated, in order to know the molecular origin of the friction on a solute. The memory function is separated into fast and slow components. The former arises from the solute-solvent repulsive interaction, and is interpreted as collisional Enskog-like friction. The interaction strength dependence of the collisional friction is larger in the low- and medium-density regions, which is consistent with the 'clustering' picture, i.e., the local density enhancement due to the solute-solvent attractive interaction. However, the slow component of the memory function suppresses the effect of the local density on the diffusion coefficients, and as a result the effect of the attractive interaction is smaller on the diffusion coefficients than on the local density. Nonetheless, the solvent density dependence of the effect of the attraction on the diffusion coefficient varies with the local density, and it is concluded that the local density is the principal factor that determines the interaction strength dependence of the diffusion coefficient in the low- and medium-density regions (p < 0.6).

Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

NASA Astrophysics Data System (ADS)

Olivieri, Giorgia; Parry, Krista M.; Powell, Cedric J.; Tobias, Douglas J.; Brown, Matthew A.

2016-04-01

Over the past decade, energy-dependent ambient pressure X-ray photoelectron spectroscopy (XPS) has emerged as a powerful analytical probe of the ion spatial distributions at the vapor (vacuum)-aqueous electrolyte interface. These experiments are often paired with complementary molecular dynamics (MD) simulations in an attempt to provide a complete description of the liquid interface. There is, however, no systematic protocol that permits a straightforward comparison of the two sets of results. XPS is an integrated technique that averages signals from multiple layers in a solution even at the lowest photoelectron kinetic energies routinely employed, whereas MD simulations provide a microscopic layer-by-layer description of the solution composition near the interface. Here, we use the National Institute of Standards and Technology database for the Simulation of Electron Spectra for Surface Analysis (SESSA) to quantitatively interpret atom-density profiles from MD simulations for XPS signal intensities using sodium and potassium iodide solutions as examples. We show that electron inelastic mean free paths calculated from a semi-empirical formula depend strongly on solution composition, varying by up to 30% between pure water and concentrated NaI. The XPS signal thus arises from different information depths in different solutions for a fixed photoelectron kinetic energy. XPS signal intensities are calculated using SESSA as a function of photoelectron kinetic energy (probe depth) and compared with a widely employed ad hoc method. SESSA simulations illustrate the importance of accounting for elastic-scattering events at low photoelectron kinetic energies (<300 eV) where the ad hoc method systematically underestimates the preferential enhancement of anions over cations. Finally, some technical aspects of applying SESSA to liquid interfaces are discussed.

Effect of precursor solutions stirring on deep level defects concentration and spatial distribution in low temperature aqueous chemical synthesis of zinc oxide nanorods

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

Alnoor, Hatim, E-mail: hatim.alnoor@liu.se; Chey, Chan Oeurn; Pozina, Galia

Hexagonal c-axis oriented zinc oxide (ZnO) nanorods (NRs) with 120-300 nm diameters are synthesized via the low temperature aqueous chemical route at 80 °C on silver-coated glass substrates. The influence of varying the precursor solutions stirring durations on the concentration and spatial distributions of deep level defects in ZnO NRs is investigated. Room temperature micro-photoluminesnce (μ-PL) spectra were collected for all samples. Cathodoluminescence (CL) spectra of the as-synthesized NRs reveal a significant change in the intensity ratio of the near band edge emission (NBE) to the deep-level emission (DLE) peaks with increasing stirring durations. This is attributed to the variation inmore » the concentration of the oxygen-deficiency with increasing stirring durations as suggested from the X-ray photoelectron spectroscopy analysis. Spatially resolved CL spectra taken along individual NRs revealed that stirring the precursor solutions for relatively short duration (1-3 h), which likely induced high super saturation under thermodynamic equilibrium during the synthesis process, is observed to favor the formation of point defects moving towards the tip of the NRs. In contrary, stirring for longer duration (5-15 h) will induce low super saturation favoring the formation of point defects located at the bottom of the NRs. These findings demonstrate that it is possible to control the concentration and spatial distribution of deep level defects in ZnO NRs by varying the stirring durations of the precursor solutions.« less

From single Debye-Hückel chains to polyelectrolyte solutions: Simulation results

NASA Astrophysics Data System (ADS)

Kremer, Kurt

1996-03-01

This lecture will present results from simulations of single weakly charged flexible chains, where the electrostatic part of the interaction is modeled by a Debye-Hückel potential,( with U. Micka, IFF, Forschungszentrum Jülich, 52425 Jülich, Germany) as well as simulations of polyelectrolyte solutions, where the counterions are explicitly taken into account( with M. J. Stevens, Sandia Nat. Lab., Albuquerque, NM 87185-1111) ( M. J. Stevens, K. Kremer, JCP 103), 1669 (1995). The first set of the simulations is meant to clear a recent contoversy on the dependency of the persistence length LP on the screening length Γ. While the analytic theories give Lp ~ Γ^x with either x=1 or x=2, the simulations find for all experimentally accessible chain lengths a varying exponent, which is significantly smaller than 1. This causes serious doubts on the applicability of this model for weakly charged polyelectrolytes in general. The second part deals with strongly charged flexible polyelectrolytes in salt free solution. These simulations are performed for multichain systems. The full Coulomb interactions of the monomers and counterions are treated explicitly. Experimental measurements of the osmotic pressure and the structure factor are reproduced and extended. The simulations reveal a new picture of the chain structure based on calculations of the structure factor, persistence length, end-to-end distance, etc. Even at very low density, the chains show significant bending. Furthermore, the chains contract significantly before they start to overlap. We also show that counterion condensation dramatically alters the chain structure, even for a good solvent backbone.

Numerical simulations of mechanical and ignition-deflagration responses for PBXs under low-to-medium-level velocity impact loading.

PubMed

Yang, Kun; Wu, Yanqing; Huang, Fenglei; Li, Ming

2017-09-05

An effective computational model is required to accurately predict the dynamic responses in accidental initiations of explosives. The present work uses a series of two-dimensional mechanical-chemical simulations performed via a hydrodynamic-code, DREXH-2D, to efficiently describe the mechanical and ignition-deflagration responses of cased cylindrical polymer-bonded explosives (PBXs) undergoing a low-to-medium-level impact (70-350m/s) in longitudinal direction. The ignition response was predicted based on an ignition criterion of effective plastic work. Slow burning and its growth to deflagration were described through a pressure-dependent reaction rate equation. The extreme value of effective plastic work was found to be useful to determine the ignition threshold velocity for PBXs. For low-level velocity impact, the incident stress wave reflection from lateral surfaces contributed to the formation of ignition regions. After the ignition, the deflagration was induced in the medium-level impact, and its violence was related to the shock strength. However, the low-strength stress wave only induced reaction at local regions, and sequent burning was no longer sensitive to the strength of incident wave. The predicted pressure and temperature results of PBXs were consistent with the medium-level impact tests performed by China Academy of Engineering Physics. Copyright © 2017 Elsevier B.V. All rights reserved.

Prediction of Solution Properties of Flexible-Chain Polymers: A Computer Simulation Undergraduate Experiment

ERIC Educational Resources Information Center

de la Torre, Jose Garcia; Cifre, Jose G. Hernandez; Martinez, M. Carmen Lopez

2008-01-01

This paper describes a computational exercise at undergraduate level that demonstrates the employment of Monte Carlo simulation to study the conformational statistics of flexible polymer chains, and to predict solution properties. Three simple chain models, including excluded volume interactions, have been implemented in a public-domain computer…

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells.

PubMed

Lee, Cheng-Kuang; Pao, Chun-Wei

2016-08-17

Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies.

Modeling of pilot's visual behavior for low-level flight

NASA Astrophysics Data System (ADS)

Schulte, Axel; Onken, Reiner

1995-06-01

Developers of synthetic vision systems for low-level flight simulators deal with the problem to decide which features to incorporate in order to achieve most realistic training conditions. This paper supports an approach to this problem on the basis of modeling the pilot's visual behavior. This approach is founded upon the basic requirement that the pilot's mechanisms of visual perception should be identical in simulated and real low-level flight. Flight simulator experiments with pilots were conducted for knowledge acquisition. During the experiments video material of a real low-level flight mission containing different situations was displayed to the pilot who was acting under a realistic mission assignment in a laboratory environment. Pilot's eye movements could be measured during the replay. The visual mechanisms were divided into rule based strategies for visual navigation, based on the preflight planning process, as opposed to skill based processes. The paper results in a model of the pilot's planning strategy of a visual fixing routine as part of the navigation task. The model is a knowledge based system based upon the fuzzy evaluation of terrain features in order to determine the landmarks used by pilots. It can be shown that a computer implementation of the model selects those features, which were preferred by trained pilots, too.

Process for measuring low cadmium levels in blood and other biological specimens

DOEpatents

Peterson, David P.; Huff, Edmund A.; Bhattacharyya, Maryka H.

1994-01-01

A process for measuring low levels of cadmium in blood and other biological specimens is provided without interference from high levels of alkali metal contaminants by forming an aqueous solution and without contamination by environmental cadmium absent the proteins from the specimen, selectively removing cadmium from the aqueous solution on an anion exchange resin, thereby removing the alkali metal contaminants, resolubilizing cadmium from the resin to form a second solution and analyzing the second solution for cadmium, the process being carried out in a cadmium-free environment.

Process for measuring low cadmium levels in blood and other biological specimens

DOEpatents

Peterson, David P.; Huff, Edmund A.; Bhattacharyya, Maryka H.

1994-05-03

A process for measuring low levels of cadmium in blood and other biological specimens is provided without interference from high levels of alkali metal contaminants by forming an aqueous solution and without contamination by environmental cadmium absent the proteins from the specimen, selectively removing cadmium from the aqueous solution on an anion exchange resin, thereby removing the alkali metal contaminants, resolubilizing cadmium from the resin to form a second solution and analyzing the second solution for cadmium, the process being carried out in a cadmium-free environment.

Nonisothermal Analysis of Solution Kinetics by Spreadsheet Simulation

ERIC Educational Resources Information Center

de Levie, Robert

2012-01-01

A fast and generally applicable alternative solution to the problem of determining the useful shelf life of medicinal solutions is described. It illustrates the power and convenience of the combination of numerical simulation and nonlinear least squares with a practical pharmaceutical application of chemical kinetics and thermodynamics, validated…

A dual-porosity model for simulating solute transport in oil shale

USGS Publications Warehouse

Glover, K.C.

1987-01-01

A model is described for simulating three-dimensional groundwater flow and solute transport in oil shale and associated geohydrologic units. The model treats oil shale as a dual-porosity medium by simulating flow and transport within fractures using the finite-element method. Diffusion of solute between fractures and the essentially static water of the shale matrix is simulated by including an analytical solution that acts as a source-sink term to the differential equation of solute transport. While knowledge of fracture orientation and spacing is needed to effectively use the model, it is not necessary to map the locations of individual fractures. The computer program listed in the report incorporates many of the features of previous dual-porosity models while retaining a practical approach to solving field problems. As a result the theory of solute transport is not extended in any appreciable way. The emphasis is on bringing together various aspects of solute transport theory in a manner that is particularly suited to the unusual groundwater flow and solute transport characteristics of oil shale systems. (Author 's abstract)

Molecular Dynamics Simulation of the Titration of Polyoxocations in Aqueous Solution

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

Rustad, James R.

The aqueous complex ion Al30O8(OH)56(H2O)26 18+(Al30) has a variety of bridging and terminal amphoteric surface functional groups which deprotonate over a pH range of 4–7. Their relative degree of protonation is calculated here from a series of molecular dynamics simulations in what appear to be the first molecular dynamics simulations of an acidometric titration. In these simulations, a model M30O8(OH)56(H2O)26 18+ ion is embedded in aqueous solution and titrated with hydroxide ions in the presence of a charge-compensating background of perchlorate ions. Comparison with titration of a model M13O4(OH)24(H2O)12 7+ reveals that the M30 ion is more acidic than themore » M13 ion due to the presence of acidic nH2O functional groups. The higher acidities of the functional groups on the M30 ion appear to result from enhanced hydration. Metal–oxygen bond lengths are calculated for the ion in solution, an isolated ion in the gas phase, and in its crystalline hydrate sulfate salt. Gas-phase and crystalline bond lengths do not correlate well with those calculated in solution. The acidities do not relate in any simple way to the number of metals coordinating the surface functional group or the M-O bond length. Moreover, the calculated acidity in solution does not correlate with proton affinities calculated for the isolated ion in the absence of solvent. It is concluded that the search for simple indicators of structure–reactivity relationships at the level of individual reactive sites faces major limitations, unless specific information on the hydration states of the functional groups is available.« less

Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations

NASA Astrophysics Data System (ADS)

Ahlstrand, Emma; Zukerman Schpector, Julio; Friedman, Ran

2017-11-01

When proteins are solvated in electrolyte solutions that contain alkali ions, the ions interact mostly with carboxylates on the protein surface. Correctly accounting for alkali-carboxylate interactions is thus important for realistic simulations of proteins. Acetates are the simplest carboxylates that are amphipathic, and experimental data for alkali acetate solutions are available and can be compared with observables obtained from simulations. We carried out molecular dynamics simulations of alkali acetate solutions using polarizable and non-polarizable forcefields and examined the ion-acetate interactions. In particular, activity coefficients and association constants were studied in a range of concentrations (0.03, 0.1, and 1M). In addition, quantum-mechanics (QM) based energy decomposition analysis was performed in order to estimate the contribution of polarization, electrostatics, dispersion, and QM (non-classical) effects on the cation-acetate and cation-water interactions. Simulations of Li-acetate solutions in general overestimated the binding of Li+ and acetates. In lower concentrations, the activity coefficients of alkali-acetate solutions were too high, which is suggested to be due to the simulation protocol and not the forcefields. Energy decomposition analysis suggested that improvement of the forcefield parameters to enable accurate simulations of Li-acetate solutions can be achieved but may require the use of a polarizable forcefield. Importantly, simulations with some ion parameters could not reproduce the correct ion-oxygen distances, which calls for caution in the choice of ion parameters when protein simulations are performed in electrolyte solutions.

Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

PubMed

Lue, Leo; Linse, Per

2011-12-14

Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. © 2011 American Institute of Physics

Improving sea level simulation in Mediterranean regional climate models

NASA Astrophysics Data System (ADS)

Adloff, Fanny; Jordà, Gabriel; Somot, Samuel; Sevault, Florence; Arsouze, Thomas; Meyssignac, Benoit; Li, Laurent; Planton, Serge

2017-08-01

For now, the question about future sea level change in the Mediterranean remains a challenge. Previous climate modelling attempts to estimate future sea level change in the Mediterranean did not meet a consensus. The low resolution of CMIP-type models prevents an accurate representation of important small scales processes acting over the Mediterranean region. For this reason among others, the use of high resolution regional ocean modelling has been recommended in literature to address the question of ongoing and future Mediterranean sea level change in response to climate change or greenhouse gases emissions. Also, it has been shown that east Atlantic sea level variability is the dominant driver of the Mediterranean variability at interannual and interdecadal scales. However, up to now, long-term regional simulations of the Mediterranean Sea do not integrate the full sea level information from the Atlantic, which is a substantial shortcoming when analysing Mediterranean sea level response. In the present study we analyse different approaches followed by state-of-the-art regional climate models to simulate Mediterranean sea level variability. Additionally we present a new simulation which incorporates improved information of Atlantic sea level forcing at the lateral boundary. We evaluate the skills of the different simulations in the frame of long-term hindcast simulations spanning from 1980 to 2012 analysing sea level variability from seasonal to multidecadal scales. Results from the new simulation show a substantial improvement in the modelled Mediterranean sea level signal. This confirms that Mediterranean mean sea level is strongly influenced by the Atlantic conditions, and thus suggests that the quality of the information in the lateral boundary conditions (LBCs) is crucial for the good modelling of Mediterranean sea level. We also found that the regional differences inside the basin, that are induced by circulation changes, are model-dependent and thus not

Water-Balance Model to Simulate Historical Lake Levels for Lake Merced, California

NASA Astrophysics Data System (ADS)

Maley, M. P.; Onsoy, S.; Debroux, J.; Eagon, B.

2009-12-01

Lake Merced is a freshwater lake located in southwestern San Francisco, California. In the late 1980s and early 1990s, an extended, severe drought impacted the area that resulted in significant declines in Lake Merced lake levels that raised concerns about the long-term health of the lake. In response to these concerns, the Lake Merced Water Level Restoration Project was developed to evaluate an engineered solution to increase and maintain Lake Merced lake levels. The Lake Merced Lake-Level Model was developed to support the conceptual engineering design to restore lake levels. It is a spreadsheet-based water-balance model that performs monthly water-balance calculations based on the hydrological conceptual model. The model independently calculates each water-balance component based on available climate and hydrological data. The model objective was to develop a practical, rule-based approach for the water balance and to calibrate the model results to measured lake levels. The advantage of a rule-based approach is that once the rules are defined, they enhance the ability to then adapt the model for use in future-case simulations. The model was calibrated to historical lake levels over a 70-year period from 1939 to 2009. Calibrating the model over this long historical range tested the model over a variety of hydrological conditions including wet, normal and dry precipitation years, flood events, and periods of high and low lake levels. The historical lake level range was over 16 feet. The model calibration of historical to simulated lake levels had a residual mean of 0.02 feet and an absolute residual mean of 0.42 feet. More importantly, the model demonstrated the ability to simulate both long-term and short-term trends with a strong correlation of the magnitude for both annual and seasonal fluctuations in lake levels. The calibration results demonstrate an improved conceptual understanding of the key hydrological factors that control lake levels, reduce uncertainty

Raptor responses to low-level jet aircraft and sonic booms

USGS Publications Warehouse

Ellis, David H.; Ellis, Catherine H.; Mindell, David P.

1991-01-01

We estimated effects of low-level military jet aircraft and mid- to high-altitude sonic booms (actual and simulated) on nesting peregrine falcons (Falco peregrinus) and seven other raptors by observing their responses to test stimuli, determining nesting success for the test year, and evaluating site reoccupancy rates for the year following the tests. Frequent and nearby jet aircraft passes: (1) sometimes noticeably alarmed birds, (2) occasionally caused birds to fly from perches or eyries, (3) most often evoked only minimal responses, and (4) were never associated with reproductive failure. Similarly, responses to real and simulated mid- to high-altitude sonic booms were often minimal and never appeared productivity limiting. Eighteen (95%) of 19 nest sites subjected to low-level jet flights and/or simulated sonic booms in 1980 fledged young during that year. Eighteen (95%) of 19 sites disturbed in 1980 were reoccupied by pairs or lone birds of the same species in 1981.We subjected four pairs of prairie falcons (Falco mexicanus) to low-level aircraft at ad libitum levels during the courtship and incubation phases when adults were most likely to abandon: all four eyries fledged young. From heart rate (HR) data taken via a telemetering egg at another prairie falcon eyrie, we determined that stimulus-induced HR alterations were comparable to rate changes for birds settling to incubate following flight.While encouraging, our findings cannot be taken as conclusive evidence that jet flights and/or sonic booms will have no long-term negative effects for other raptor species or for other areas. In addition, we did not experiment with totally naive wild adults, rotary-winged aircraft, or low-level sonic booms.

Validation of a low dose simulation technique for computed tomography images.

PubMed

Muenzel, Daniela; Koehler, Thomas; Brown, Kevin; Zabić, Stanislav; Fingerle, Alexander A; Waldt, Simone; Bendik, Edgar; Zahel, Tina; Schneider, Armin; Dobritz, Martin; Rummeny, Ernst J; Noël, Peter B

2014-01-01

Evaluation of a new software tool for generation of simulated low-dose computed tomography (CT) images from an original higher dose scan. Original CT scan data (100 mAs, 80 mAs, 60 mAs, 40 mAs, 20 mAs, 10 mAs; 100 kV) of a swine were acquired (approved by the regional governmental commission for animal protection). Simulations of CT acquisition with a lower dose (simulated 10-80 mAs) were calculated using a low-dose simulation algorithm. The simulations were compared to the originals of the same dose level with regard to density values and image noise. Four radiologists assessed the realistic visual appearance of the simulated images. Image characteristics of simulated low dose scans were similar to the originals. Mean overall discrepancy of image noise and CT values was -1.2% (range -9% to 3.2%) and -0.2% (range -8.2% to 3.2%), respectively, p>0.05. Confidence intervals of discrepancies ranged between 0.9-10.2 HU (noise) and 1.9-13.4 HU (CT values), without significant differences (p>0.05). Subjective observer evaluation of image appearance showed no visually detectable difference. Simulated low dose images showed excellent agreement with the originals concerning image noise, CT density values, and subjective assessment of the visual appearance of the simulated images. An authentic low-dose simulation opens up opportunity with regard to staff education, protocol optimization and introduction of new techniques.

Irradiation of Frozen Solutions of Ferrous Sulphate as Dosimeter for Low Temperature Irradiations

NASA Astrophysics Data System (ADS)

Sánchez-Mejorada, G.; Frias, D.

2006-09-01

A theoretical model is presented for the evaluation of the energy transferred during the interaction of high energy radiation with icy bodies. Numerical simulations of the chemical reaction system reproduce the behavior of the icy systems (frozen solution of iron salts) after its interaction with the gamma radiation. Simulation experiments of extraterrestrial bodies are useful for space research, where low temperature dosimetry is necessary, especially in trips with humans or in the International Space Station (ISS) where humans are exposed to high radiation doses. The results showed that theoretical model applied for the irradiated system for different doses (from 10 to 2500Gy) and at different temperature (from 77 to 298 °K). The system under study was frozen solutions of iron salts and were analyzed (after Melting) by UV-spectroscopy. The systems were irradiates with gamma radiation. It is also shown that the response of the system is a function of the temperature and it was linear with as a function of dose.

Preconditioning for Numerical Simulation of Low Mach Number Three-Dimensional Viscous Turbomachinery Flows

NASA Technical Reports Server (NTRS)

Tweedt, Daniel L.; Chima, Rodrick V.; Turkel, Eli

1997-01-01

A preconditioning scheme has been implemented into a three-dimensional viscous computational fluid dynamics code for turbomachine blade rows. The preconditioning allows the code, originally developed for simulating compressible flow fields, to be applied to nearly-incompressible, low Mach number flows. A brief description is given of the compressible Navier-Stokes equations for a rotating coordinate system, along with the preconditioning method employed. Details about the conservative formulation of artificial dissipation are provided, and different artificial dissipation schemes are discussed and compared. The preconditioned code was applied to a well-documented case involving the NASA large low-speed centrifugal compressor for which detailed experimental data are available for comparison. Performance and flow field data are compared for the near-design operating point of the compressor, with generally good agreement between computation and experiment. Further, significant differences between computational results for the different numerical implementations, revealing different levels of solution accuracy, are discussed.

Numerical Simulation of the Freeze-Thaw Behavior of Mortar Containing Deicing Salt Solution

PubMed Central

Esmaeeli, Hadi S.; Farnam, Yaghoob; Bentz, Dale P.; Zavattieri, Pablo D.; Weiss, Jason

2016-01-01

This paper presents a one-dimensional finite difference model that is developed to describe the freeze-thaw behavior of an air-entrained mortar containing deicing salt solution. A phenomenological model is used to predict the temperature and the heat flow for mortar specimens during cooling and heating. Phase transformations associated with the freezing/melting of water/ice or transition of the eutectic solution from liquid to solid are included in this phenomenological model. The lever rule is used to calculate the quantity of solution that undergoes the phase transformation, thereby simulating the energy released/absorbed during phase transformation. Undercooling and pore size effects are considered in the numerical model. To investigate the effect of pore size distribution, this distribution is considered using the Gibbs-Thomson equation in a saturated mortar specimen. For an air-entrained mortar, the impact of considering pore size (and curvature) on freezing was relatively insignificant; however the impact of pore size is much more significant during melting. The fluid inside pores smaller than 5 nm (i.e., gel pores) has a relatively small contribution in the macroscopic freeze-thaw behavior of mortar specimens within the temperature range used in this study (i.e., +24 °C to −35 °C), and can therefore be neglected for the macroscopic freeze-thaw simulations. A heat sink term is utilized to simulate the heat dissipation during phase transformations. Data from experiments performed using a low-temperature longitudinal guarded comparative calorimeter (LGCC) on mortar specimens fully saturated with various concentration NaCl solutions or partially saturated with water is compared to the numerical results and a promising agreement is generally obtained. PMID:28082830

Numerical Simulation of the Freeze-Thaw Behavior of Mortar Containing Deicing Salt Solution.

PubMed

Esmaeeli, Hadi S; Farnam, Yaghoob; Bentz, Dale P; Zavattieri, Pablo D; Weiss, Jason

2017-02-01

This paper presents a one-dimensional finite difference model that is developed to describe the freeze-thaw behavior of an air-entrained mortar containing deicing salt solution. A phenomenological model is used to predict the temperature and the heat flow for mortar specimens during cooling and heating. Phase transformations associated with the freezing/melting of water/ice or transition of the eutectic solution from liquid to solid are included in this phenomenological model. The lever rule is used to calculate the quantity of solution that undergoes the phase transformation, thereby simulating the energy released/absorbed during phase transformation. Undercooling and pore size effects are considered in the numerical model. To investigate the effect of pore size distribution, this distribution is considered using the Gibbs-Thomson equation in a saturated mortar specimen. For an air-entrained mortar, the impact of considering pore size (and curvature) on freezing was relatively insignificant; however the impact of pore size is much more significant during melting. The fluid inside pores smaller than 5 nm (i.e., gel pores) has a relatively small contribution in the macroscopic freeze-thaw behavior of mortar specimens within the temperature range used in this study (i.e., +24 °C to -35 °C), and can therefore be neglected for the macroscopic freeze-thaw simulations. A heat sink term is utilized to simulate the heat dissipation during phase transformations. Data from experiments performed using a low-temperature longitudinal guarded comparative calorimeter (LGCC) on mortar specimens fully saturated with various concentration NaCl solutions or partially saturated with water is compared to the numerical results and a promising agreement is generally obtained.

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions.

PubMed

Li, Hui; Li, Wei; Li, Shuhua; Ma, Jing

2008-06-12

Molecular fragmentation quantum mechanics (QM) calculations have been combined with molecular mechanics (MM) to construct the fragmentation QM/MM method for simulations of dilute solutions of macromolecules. We adopt the electrostatics embedding QM/MM model, where the low-cost generalized energy-based fragmentation calculations are employed for the QM part. Conformation energy calculations, geometry optimizations, and Born-Oppenheimer molecular dynamics simulations of poly(ethylene oxide), PEO(n) (n = 6-20), and polyethylene, PE(n) ( n = 9-30), in aqueous solution have been performed within the framework of both fragmentation and conventional QM/MM methods. The intermolecular hydrogen bonding and chain configurations obtained from the fragmentation QM/MM simulations are consistent with the conventional QM/MM method. The length dependence of chain conformations and dynamics of PEO and PE oligomers in aqueous solutions is also investigated through the fragmentation QM/MM molecular dynamics simulations.

Validation of a Low Dose Simulation Technique for Computed Tomography Images

PubMed Central

Muenzel, Daniela; Koehler, Thomas; Brown, Kevin; Žabić, Stanislav; Fingerle, Alexander A.; Waldt, Simone; Bendik, Edgar; Zahel, Tina; Schneider, Armin; Dobritz, Martin; Rummeny, Ernst J.; Noël, Peter B.

2014-01-01

Purpose Evaluation of a new software tool for generation of simulated low-dose computed tomography (CT) images from an original higher dose scan. Materials and Methods Original CT scan data (100 mAs, 80 mAs, 60 mAs, 40 mAs, 20 mAs, 10 mAs; 100 kV) of a swine were acquired (approved by the regional governmental commission for animal protection). Simulations of CT acquisition with a lower dose (simulated 10–80 mAs) were calculated using a low-dose simulation algorithm. The simulations were compared to the originals of the same dose level with regard to density values and image noise. Four radiologists assessed the realistic visual appearance of the simulated images. Results Image characteristics of simulated low dose scans were similar to the originals. Mean overall discrepancy of image noise and CT values was −1.2% (range −9% to 3.2%) and −0.2% (range −8.2% to 3.2%), respectively, p>0.05. Confidence intervals of discrepancies ranged between 0.9–10.2 HU (noise) and 1.9–13.4 HU (CT values), without significant differences (p>0.05). Subjective observer evaluation of image appearance showed no visually detectable difference. Conclusion Simulated low dose images showed excellent agreement with the originals concerning image noise, CT density values, and subjective assessment of the visual appearance of the simulated images. An authentic low-dose simulation opens up opportunity with regard to staff education, protocol optimization and introduction of new techniques. PMID:25247422

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

NASA Astrophysics Data System (ADS)

Andreoni, Wanda; Pietrucci, Fabio

2016-12-01

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has also motivated a number of computational approaches over the last decade. However, a deeper level of understanding of the relevant chemical reactions in solution is required so as to contribute to this effort. We present here a brief critical overview of the most recent applications of computer simulations using ab initio methods. Comparison of their outcome shows a strong dependence on the structural models employed to represent the molecular systems in solution and on the strategy used to simulate the reactions. In particular, the results of very recent ab initio molecular dynamics augmented with metadynamics are summarized, showing the crucial role of water, which has been so far strongly underestimated both in the calculations and in the interpretation of experimental data. Indications are given for advances in computational approaches that are necessary if meant to contribute to the rational design of new solvents.

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization.

PubMed

Gao, Liang; Bu, Yuxiang

2017-05-31

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution. Two different configurations of histidine (imidazole group protonated or not) are considered to reflect its different existing forms in neutral or slightly acidic surroundings. The simulation results indicate that localizations of EEs in different aqueous histidine solutions are quite different and are strongly affected by protonation of the side chain imidazole group and are thus pH-controlled. In neutral aqueous histidine solution, an EE localizes onto the carboxyl anionic group of the amino acid backbone after a relatively lengthy diffuse state, performing just like in an aliphatic amino acid solution. But in weakly acidic solution in which the side chain imidazole group is protonated, an EE undergoes a short lifetime diffuse state and finally localizes on the protonated imidazole group. We carefully examine these two different localization dynamics processes and analyze the competition between different dominating groups in their corresponding electron localization mechanisms. To explain the difference, we investigate the frontier molecular orbitals of these two systems and find that their energy levels and compositions are important to determine these differences. These findings can provide helpful information to understand the interaction mechanisms of low energy EEs with amino acids and even oligopeptides, especially with aromatic rings.

Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations

PubMed Central

Zhou, Shenggao; Sun, Hui; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J. Andrew

2016-01-01

Recent years have seen the initial success of a variational implicit-solvent model (VISM), implemented with a robust level-set method, in capturing efficiently different hydration states and providing quantitatively good estimation of solvation free energies of biomolecules. The level-set minimization of the VISM solvation free-energy functional of all possible solute-solvent interfaces or dielectric boundaries predicts an equilibrium biomolecular conformation that is often close to an initial guess. In this work, we develop a theory in the form of Langevin geometrical flow to incorporate solute-solvent interfacial fluctuations into the VISM. Such fluctuations are crucial to biomolecular conformational changes and binding process. We also develop a stochastic level-set method to numerically implement such a theory. We describe the interfacial fluctuation through the “normal velocity” that is the solute-solvent interfacial force, derive the corresponding stochastic level-set equation in the sense of Stratonovich so that the surface representation is independent of the choice of implicit function, and develop numerical techniques for solving such an equation and processing the numerical data. We apply our computational method to study the dewetting transition in the system of two hydrophobic plates and a hydrophobic cavity of a synthetic host molecule cucurbit[7]uril. Numerical simulations demonstrate that our approach can describe an underlying system jumping out of a local minimum of the free-energy functional and can capture dewetting transitions of hydrophobic systems. In the case of two hydrophobic plates, we find that the wavelength of interfacial fluctuations has a strong influence to the dewetting transition. In addition, we find that the estimated energy barrier of the dewetting transition scales quadratically with the inter-plate distance, agreeing well with existing studies of molecular dynamics simulations. Our work is a first step toward the

Salt weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures

NASA Astrophysics Data System (ADS)

Aly, Nevin; Gomez-Heras, Miguel; Hamed, Ayman; Alvarez de Buergo, Monica

2013-04-01

weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures Nevin Aly Mohamed (1), Miguel Gomez - Heras(2), Ayman Hamed Ahmed (1), and Monica Alvarez de Buergo(2). (1) Faculty of Pet. & Min. Engineering- Suez Canal University, Suez, Egypt, (2) Instituto de Geociencias (CSIC-UCM) Madrid. Spain. Limestone is one of the most frequent building stones in Egypt and is used since the time of ancient Egyptians and salt weathering is one of the main threats to its conservation. Most of the limestone used in historical monuments in Cairo is a biomicrite extracted from the Mid-Eocene Mokattam Group. During this work, cylindrical samples (2.4 cm diameter and approx. 4.8 cm length) were subjected, in a purpose-made simulation chamber, to simulated laboratory weathering tests with fixed salt concentration (10% weight NaCl solution), at different temperatures, which were kept constant throughout each test (10, 20, 30, 40 oC). During each test, salt solutions flowed continuously imbibing samples by capilarity. Humidity within the simulation chamber was reduced using silica gel to keep it low and constant to increase evaporation rate. Temperature, humidity inside the simulation chamber and samples weight were digitally monitored during each test. Results show the advantages of the proposed experimental methodology using a continuous flow of salt solutions and shed light on the effect of temperature on the dynamics of salt crystallization on and within samples. Research funded by mission sector of high education ministry, Egypt and Geomateriales S2009/MAT-1629.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: polyampholyte and polyelectrolyte solutions.

PubMed

Jiang, Hao; Adidharma, Hertanto

2014-11-07

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

Managing the financial risk of low water levels in Great Lakes with index-based contracts

NASA Astrophysics Data System (ADS)

Meyer, E.; Characklis, G. W.; Brown, C. M.; Moody, P.

2014-12-01

Low water levels in the Great Lakes have recently had significant financial impacts on the region's commercial shipping, responsible for transporting millions of dollars' worth of bulk goods each year. Low lake levels can significantly affect shipping firms, as cargo capacity is a function of draft, or the distance between water level and the ship's bottom. Draft increases with weight, and lower lake levels force ships to reduce cargo to prevent running aground in shallow harbors, directly impacting the finances of shipping companies. Risk transfer instruments may provide adaptable, yet unexplored, alternatives for managing these financial risks, at significantly less expense than more traditional solutions (e.g., dredging). Index-based financial instruments can be particularly attractive as contract payouts are directly linked to well-defined transparent metrics (e.g., lake levels), eliminating the need for subjective adjustors, as well as concerns over moral hazard. In developing such instruments, a major challenge is identifying an index that is well correlated with financial losses, and thus a contract that reliably pays out when losses are experienced (low basis risk). In this work, a relationship between lake levels and shipping revenues is developed, and actuarial analyses of the frequency and magnitude of revenue losses is completed using this relationship and synthetic water level data. This analysis is used to develop several types of index-based contracts. A standardized suite of binary contracts is developed, with each indexed to lake levels and priced according to predefined thresholds. These are combined to form portfolios with different objectives (e.g. options, collars), with optimal portfolio structure and length of coverage determined by limiting basis risk and contract cost, using simulations over the historic dataset. Results suggest that portfolios of these binary contracts can substantially reduce the risk of financial losses during periods of

Verification of low-Mach number combustion codes using the method of manufactured solutions

NASA Astrophysics Data System (ADS)

Shunn, Lee; Ham, Frank; Knupp, Patrick; Moin, Parviz

2007-11-01

Many computational combustion models rely on tabulated constitutive relations to close the system of equations. As these reactive state-equations are typically multi-dimensional and highly non-linear, their implications on the convergence and accuracy of simulation codes are not well understood. In this presentation, the effects of tabulated state-relationships on the computational performance of low-Mach number combustion codes are explored using the method of manufactured solutions (MMS). Several MMS examples are developed and applied, progressing from simple one-dimensional configurations to problems involving higher dimensionality and solution-complexity. The manufactured solutions are implemented in two multi-physics hydrodynamics codes: CDP developed at Stanford University and FUEGO developed at Sandia National Laboratories. In addition to verifying the order-of-accuracy of the codes, the MMS problems help highlight certain robustness issues in existing variable-density flow-solvers. Strategies to overcome these issues are briefly discussed.

Large-eddy simulations of wind-farm wake characteristics associated with a low-level jet

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

Na, Ji Sung; Koo, Eunmo; Jin, Emilia Kyung

Here, we performed a suite of flow simulations for a 12-wind-turbine array with varying inflow conditions and lateral spacings, and compared the impacts of the flow on velocity deficit and wake recovery. We imposed both laminar inflow and turbulent inflows, which contain turbulence for the Ekman layer and a low-level jet (LLJ) in the stable boundary layer. To solve the flow through the wind turbines and their wakes, we used a large-eddy simulation technique with an actuator-line method. We compared the time series for the velocity deficit at the first and rear columns to observe the temporal change in velocitymore » deficit for the entire wind farm. The velocity deficit at the first column for LLJ inflow was similar to that for laminar inflow. However, the magnitude of velocity deficit at the rear columns for the case with LLJ inflow was 11.9% greater because of strong wake recovery, which was enhanced by the vertical flux of kinetic energy associated with the LLJ. In order to observe the spatial transition and characteristics of wake recovery, we performed statistical analyses of the velocity at different locations for both the laminar and LLJ inflows. These studies indicated that strong wake recovery was present, and a kurtosis analysis showed that the probability density function for the streamwise velocity followed a Gaussian distribution. In a quadrant analysis of the Reynolds stress, we found that the ejection and sweep motions for the LLJ inflow case were greater than those for the laminar inflow case.« less

How well do CMIP5 models simulate the low-level jet in western Colombia?

NASA Astrophysics Data System (ADS)

Sierra, Juan P.; Arias, Paola A.; Vieira, Sara C.; Agudelo, Jhoana

2017-11-01

The Choco jet is an important atmospheric feature of Colombian and northern South America hydro-climatology. This work assesses the ability of 26 coupled and 11 uncoupled (AMIP) global climate models (GCMs) included in the fifth phase of the Coupled Model Intercomparison Project (CMIP5) archive to simulate the climatological basic features (annual cycle, spatial distribution and vertical structure) of this jet. Using factor and cluster analysis, we objectively classify models in Best, Worst, and Intermediate groups. Despite the coarse resolution of the GCMs, this study demonstrates that nearly all models can represent the existence of the Choco low-level jet. AMIP and Best models present a more realistic simulation of jet. Worst models exhibit biases such as an anomalous southward location of the Choco jet during the whole year and a shallower jet. The model skill to represent this jet comes from their ability to reproduce some of its main causes, such as the temperature and pressure differences between particular regions in the eastern Pacific and western Colombian lands, which are non-local features. Conversely, Worst models considerably underestimate temperature and pressure differences between these key regions. We identify a close relationship between the location of the Choco jet and the Inter-tropical Convergence Zone (ITCZ), and CMIP5 models are able to represent such relationship. Errors in Worst models are related with bias in the location of the ITCZ over the eastern tropical Pacific Ocean, as well as the representation of the topography and the horizontal resolution.

Large-eddy simulations of wind-farm wake characteristics associated with a low-level jet

DOE PAGES

Na, Ji Sung; Koo, Eunmo; Jin, Emilia Kyung; ...

2017-11-17

Here, we performed a suite of flow simulations for a 12-wind-turbine array with varying inflow conditions and lateral spacings, and compared the impacts of the flow on velocity deficit and wake recovery. We imposed both laminar inflow and turbulent inflows, which contain turbulence for the Ekman layer and a low-level jet (LLJ) in the stable boundary layer. To solve the flow through the wind turbines and their wakes, we used a large-eddy simulation technique with an actuator-line method. We compared the time series for the velocity deficit at the first and rear columns to observe the temporal change in velocitymore » deficit for the entire wind farm. The velocity deficit at the first column for LLJ inflow was similar to that for laminar inflow. However, the magnitude of velocity deficit at the rear columns for the case with LLJ inflow was 11.9% greater because of strong wake recovery, which was enhanced by the vertical flux of kinetic energy associated with the LLJ. In order to observe the spatial transition and characteristics of wake recovery, we performed statistical analyses of the velocity at different locations for both the laminar and LLJ inflows. These studies indicated that strong wake recovery was present, and a kurtosis analysis showed that the probability density function for the streamwise velocity followed a Gaussian distribution. In a quadrant analysis of the Reynolds stress, we found that the ejection and sweep motions for the LLJ inflow case were greater than those for the laminar inflow case.« less

Simulation of background from low-level tritium and radon emanation in the KATRIN spectrometers

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

Leiber, B.; Collaboration: KATRIN Collaboration

The KArlsruhe TRItium Neutrino (KATRIN) experiment is a large-scale experiment for the model independent determination of the mass of electron anti-neutrinos with a sensitivity of 200 meV/c{sup 2}. It investigates the kinematics of electrons from tritium beta decay close to the endpoint of the energy spectrum at 18.6 keV. To achieve a good signal to background ratio at the endpoint, a low background rate below 10{sup −2} counts per second is required. The KATRIN setup thus consists of a high luminosity windowless gaseous tritium source (WGTS), a magnetic electron transport system with differential and cryogenic pumping for tritium retention, andmore » electro-static retarding spectrometers (pre-spectrometer and main spectrometer) for energy analysis, followed by a segmented detector system for counting transmitted beta-electrons. A major source of background comes from magnetically trapped electrons in the main spectrometer (vacuum vessel: 1240 m{sup 3}, 10{sup −11} mbar) produced by nuclear decays in the magnetic flux tube of the spectrometer. Major contributions are expected from short-lived radon isotopes and tritium. Primary electrons, originating from these decays, can be trapped for hours, until having lost almost all their energy through inelastic scattering on residual gas particles. Depending on the initial energy of the primary electron, up to hundreds of low energetic secondary electrons can be produced. Leaving the spectrometer, these electrons will contribute to the background rate. This contribution describes results from simulations for the various background sources. Decays of {sup 219}Rn, emanating from the main vacuum pump, and tritium from the WGTS that reaches the spectrometers are expected to account for most of the background. As a result of the radon alpha decay, electrons are emitted through various processes, such as shake-off, internal conversion and the Auger deexcitations. The corresponding simulations were done using the

Theoretical investigation of interaction of sorbitol molecules with alcohol dehydrogenase in aqueous solution using molecular dynamics simulation.

PubMed

Bahrami, Homayoon; Zahedi, Mansour; Moosavi-Movahedi, Ali Akbar; Azizian, Homa; Amanlou, Massoud

2011-03-01

The nature of protein-sorbitol-water interaction in solution at the molecular level, has been investigated using molecular dynamics simulations. In order to do this task, two molecular dynamics simulations of the protein ADH in solution at room temperature have been carried out, one in the presence (about 0.9 M) and another in the absence of sorbitol. The results show that the sorbitol molecules cluster and move toward the protein, and form hydrogen bonds with protein. Also, coating by sorbitol reduces the conformational fluctuations of the protein compared to the sorbitol-free system. Thus, it is concluded that at moderate concentration of sorbitol solution, sorbitol molecules interact with ADH via many H-bonds that prevent the protein folding. In fact, at more concentrated sorbitol solution, water and sorbitol molecules accumulate around the protein surface and form a continuous space-filling network to reduce the protein flexibility. Namely, in such solution, sorbitol molecules can stabilize a misfolded state of ADH, and prevent the protein from folding to its native structure.

Simulators' validation study: Problem solution logic

NASA Technical Reports Server (NTRS)

Schoultz, M. B.

1974-01-01

A study was conducted to validate the ground based simulators used for aircraft environment in ride-quality research. The logic to the approach for solving this problem is developed. The overall problem solution flow chart is presented. The factors which could influence the human response to the environment on board the aircraft are analyzed. The mathematical models used in the study are explained. The steps which were followed in conducting the validation tests are outlined.

Hanford's Simulated Low Activity Waste Cast Stone Processing

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

Kim, Young

2013-08-20

Cast Stone is undergoing evaluation as the supplemental treatment technology for Hanford’s (Washington) high activity waste (HAW) and low activity waste (LAW). This report will only cover the LAW Cast Stone. The programs used for this simulated Cast Stone were gradient density change, compressive strength, and salt waste form phase identification. Gradient density changes show a favorable outcome by showing uniformity even though it was hypothesized differently. Compressive strength exceeded the minimum strength required by Hanford and greater compressive strength increase seen between the uses of different salt solution The salt waste form phase is still an ongoing process asmore » this time and could not be concluded.« less

The Effect of Low-GDP Solution on Ultrafiltration and Solute Transport in Continuous Ambulatory Peritoneal Dialysis Patients

PubMed Central

Cho, Kyu-Hyang; Do, Jun-Young; Park, Jong-Won; Yoon, Kyung-Woo; Kim, Yong-Lim

2013-01-01

♦ Background: Several studies have reported benefits for human peritoneal mesothelial cell function of a neutral-pH dialysate low in glucose degradation products (GDPs). However, the effects of low-GDP solution on ultrafiltration (UF), transport of solutes, and control of body water remain elusive. We therefore investigated the effect of low-GDP solution on UF, solute transport, and control of body water. ♦ Methods: Among 79 new continuous ambulatory peritoneal dialysis (CAPD) patients, 60 completed a 12-month protocol (28 in a lactate-based high-GDP solution group, 32 in a lactate-based low-GDP solution group). Clinical indices—including 24-hour UF volume (UFV), 24-hour urine volume (UV), residual renal function, and dialysis adequacy—were measured at months 1, 6, and 12. At months 1, 6, and 12, UFV, glucose absorption, 4-hour dialysate-to-plasma (D/P) creatinine, and 1-hour D/P Na+ were assessed during a modified 4.25% peritoneal equilibration test (PET). Body composition by bioelectric impedance analysis was measured at months 1 and 12 in 26 CAPD patients. ♦ Results: Daily UFV was lower in the low-GDP group. Despite similar solute transport and aquaporin function, the low-GDP group also showed lower UFV and higher glucose absorption during the PET. Factors associated with UFV during the PET were lactate-based high-GDP solution and 1-hour D/P Na+. No differences in volume status and obesity at month 12 were observed, and improvements in hypervolemia were equal in both groups. ♦ Conclusions: Compared with the high-GDP group, the low-GDP group had a lower UFV during a PET and a lower daily UFV during the first year after peritoneal dialysis initiation. Although the low-GDP group had a lower daily UFV, no difficulties in controlling edema were encountered. PMID:23284074

The effect of low-GDP solution on ultrafiltration and solute transport in continuous ambulatory peritoneal dialysis patients.

PubMed

Cho, Kyu-Hyang; Do, Jun-Young; Park, Jong-Won; Yoon, Kyung-Woo; Kim, Yong-Lim

2013-01-01

Several studies have reported benefits for human peritoneal mesothelial cell function of a neutral-pH dialysate low in glucose degradation products (GDPs). However, the effects of low-GDP solution on ultrafiltration (UF), transport of solutes, and control of body water remain elusive. We therefore investigated the effect of low-GDP solution on UF, solute transport, and control of body water. Among 79 new continuous ambulatory peritoneal dialysis (CAPD) patients, 60 completed a 12-month protocol (28 in a lactate-based high-GDP solution group, 32 in a lactate-based low-GDP solution group). Clinical indices--including 24-hour UF volume (UFV), 24-hour urine volume (UV), residual renal function, and dialysis adequacy--were measured at months 1, 6, and 12. At months 1, 6, and 12, UFV, glucose absorption, 4-hour dialysate-to-plasma (D/P) creatinine, and 1-hour D/P Na(+) were assessed during a modified 4.25% peritoneal equilibration test (PET). Body composition by bioelectric impedance analysis was measured at months 1 and 12 in 26 CAPD patients. Daily UFV was lower in the low-GDP group. Despite similar solute transport and aquaporin function, the low-GDP group also showed lower UFV and higher glucose absorption during the PET. Factors associated with UFV during the PET were lactate-based high-GDP solution and 1-hour D/P Na(+). No differences in volume status and obesity at month 12 were observed, and improvements in hypervolemia were equal in both groups. Compared with the high-GDP group, the low-GDP group had a lower UFV during a PET and a lower daily UFV during the first year after peritoneal dialysis initiation. Although the low-GDP group had a lower daily UFV, no difficulties in controlling edema were encountered.

Stabilization and disposal of Argonne-West low-level mixed wastes in ceramicrete waste forms.

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

Barber, D. B.; Singh, D.; Strain, R. V.

1998-02-17

The technology of room-temperature-setting phosphate ceramics or Ceramicrete{trademark} technology, developed at Argonne National Laboratory (ANL)-East is being used to treat and dispose of low-level mixed wastes through the Department of Energy complex. During the past year, Ceramicrete{trademark} technology was implemented for field application at ANL-West. Debris wastes were treated and stabilized: (a) Hg-contaminated low-level radioactive crushed light bulbs and (b) low-level radioactive Pb-lined gloves (part of the MWIR {number_sign} AW-W002 waste stream). In addition to hazardous metals, these wastes are contaminated with low-level fission products. Initially, bench-scale waste forms with simulated and actual waste streams were fabricated by acid-base reactionsmore » between mixtures of magnesium oxide powders and an acid phosphate solution, and the wastes. Size reduction of Pb-lined plastic glove waste was accomplished by cryofractionation. The Ceramicrete{trademark} process produces dense, hard ceramic waste forms. Toxicity Characteristic Leaching Procedure (TCLP) results showed excellent stabilization of both Hg and Pb in the waste forms. The principal advantage of this technology is that immobilization of contaminants is the result of both chemical stabilization and subsequent microencapsulation of the reaction products. Based on bench-scale studies, Ceramicrete{trademark} technology has been implemented in the fabrication of 5-gal waste forms at ANL-West. Approximately 35 kg of real waste has been treated. The TCLP is being conducted on the samples from the 5-gal waste forms. It is expected that because the waste forms pass the limits set by the EPAs Universal Treatment Standard, they will be sent to a radioactive-waste disposal facility.« less

A rare case of low-solute hyponatremia in a nonalcoholic person.

PubMed

Srisung, Weeraporn; Mankongpaisarnrung, Charoen; Anaele, Cyriacus; Dumrongmongcolgul, Nat; Ahmed, Vaqar

2015-01-01

Low-solute hyponatremia is a relatively uncommon entity of euvolemic hyponatremia. Classic cases were described in alcoholics as beer potomania, which is characterized by hyponatremia in the setting of low-solute intake due to heavy beer drinking. We report a case of low-solute hyponatremia in a nonalcoholic person who was given a solute load, and, subsequently, had excessive diuresis with the resultant rapid increase in serum sodium concentration.

Simulation of macromolecule self-assembly in solution: A multiscale approach

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

Lavino, Alessio D., E-mail: alessiodomenico.lavino@studenti.polito.it; Barresi, Antonello A., E-mail: antonello.barresi@polito.it; Marchisio, Daniele L., E-mail: daniele.marchisio@polito.it

2015-12-17

One of the most common processes to produce polymer nanoparticles is to induce self-assembly by using the solvent-displacement method, in which the polymer is dissolved in a “good” solvent and the solution is then mixed with an “anti-solvent”. The polymer ability to self-assemble in solution is therefore determined by its structural and transport properties in solutions of the pure solvents and at the intermediate compositions. In this work, we focus on poly-ε-caprolactone (PCL) which is a biocompatible polymer that finds widespread application in the pharmaceutical and biomedical fields, performing simulation at three different scales using three different computational tools: fullmore » atomistic molecular dynamics (MD), population balance modeling (PBM) and computational fluid dynamics (CFD). Simulations consider PCL chains of different molecular weight in solution of pure acetone (good solvent), of pure water (anti-solvent) and their mixtures, and mixing at different rates and initial concentrations in a confined impinging jets mixer (CIJM). Our MD simulations reveal that the nano-structuring of one of the solvents in the mixture leads to an unexpected identical polymer structure irrespectively of the concentration of the two solvents. In particular, although in pure solvents the behavior of the polymer is, as expected, very different, at intermediate compositions, the PCL chain shows properties very similar to those found in pure acetone as a result of the clustering of the acetone molecules in the vicinity of the polymer chain. We derive an analytical expression to predict the polymer structural properties in solution at different solvent compositions and use it to formulate an aggregation kernel to describe the self-assembly in the CIJM via PBM and CFD. Simulations are eventually validated against experiments.« less

Simulation of hydrodynamics and solute transport in the Pamlico River estuary, North Carolina

USGS Publications Warehouse

Bales, Jerad; Robbins, Jeanne C.

1995-01-01

An investigation was conducted to characterize flow, circulation, and solute transport in the Pamlico River estuary, North Carolina. The study included a detailed field-measurement program and the calibration, validation, and application of a physically realistic numerical model of hydro- dynamics and transport. Water level, salinity, water temperature, wind speed and direction, and current data were collected during March 1988 through September 1992, and were used to characterize physical conditions in the estuary. Data from pre- existing streamflow gaging stations and meteoro- logical stations were also used. A two-dimensional vertically averaged hydrodynamic and solute transport model was applied to the 48-kilometer study reach. The model domain was discretized into 5,620 separate 200- by 200-meter computational cells. Model calibration was achieved through adjustment of parameters for June 14-30, 1991. Data from selected periods in 1989 and 1991 were used for model validation. Water levels used for model calibration and validation ranged from -0.052 to 0.698 meter; salinities ranged from 0.1 to 13.1 parts per thousand; and wind speeds ranged from calm to 22 meters per second. The model was tested for stratified and unstratified conditions. Simulated and observed data were used to evaluate model performance. The calibrated model was applied for selected periods in 1989 and 1991. Instantaneous flows were simulated at each boundary and at mid- estuary. Circulation patterns were characterized using vector plots, particle tracking, and solute transport. Particle tracks showed that materials released at mid-estuary may remain in the system for 25 days or longer.

Contribution of piezometric measurement on knowledge and management of low water levels

NASA Astrophysics Data System (ADS)

Bessiere, Hélène; Stollsteiner, Philippe; Allier, Delphine; Nicolas, Jérôme; Gourcy, Laurence

2014-05-01

This article is based on a BRGM study on piezometric indicators, threshold values of discharges and groundwater levels for the assessment of potentially pumpable volumes of chalky watersheds. A method for estimating low water levels from groundwater levels is presented from three examples of chalk aquifer; the first one is located in Picardy and the two other in the Champagne Ardennes region. Piezometers with "annual" cycles, used in these examples, are supposed to be representative of the aquifer hydrodynamics. The analysis leads to relatively precise and satisfactory relationships between groundwater levels and observed discharges for this chalky context. These relationships may be useful for monitoring, validation, extension or reconstruction of the low water flow. On the one hand, they allow defining the piezometric levels corresponding to the different alert thresholds of river discharges. On the other hand, they clarify the distribution of low water flow from runoff or the draining of the aquifer. Finally, these correlations give an assessment of the minimum flow for the coming weeks using of the rate of draining of the aquifer. Nevertheless the use of these correlations does not allow to optimize the value of pumpable volumes because it seems to be difficult to integrate the amount of the effective rainfall that may occur during the draining period. In addition, these relationships cannot be exploited for multi-annual cycle systems. In these cases, the solution seems to lie on the realization of a rainfall-runoff-piezometric level model. Therefore, two possibilities are possible. The first one is to achieve each year, on a given date, a forecast for the days or months to come with various frequential distributions rainfalls. However, the forecast must be reiterated each year depending on climatic conditions. The principle of the second method is to simulate forecasts for different rainfall intensities and following different initial conditions. The results

Efficient field-theoretic simulation of polymer solutions

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

Villet, Michael C.; Fredrickson, Glenn H., E-mail: ghf@mrl.ucsb.edu; Department of Materials, University of California, Santa Barbara, California 93106

2014-12-14

We present several developments that facilitate the efficient field-theoretic simulation of polymers by complex Langevin sampling. A regularization scheme using finite Gaussian excluded volume interactions is used to derive a polymer solution model that appears free of ultraviolet divergences and hence is well-suited for lattice-discretized field theoretic simulation. We show that such models can exhibit ultraviolet sensitivity, a numerical pathology that dramatically increases sampling error in the continuum lattice limit, and further show that this pathology can be eliminated by appropriate model reformulation by variable transformation. We present an exponential time differencing algorithm for integrating complex Langevin equations for fieldmore » theoretic simulation, and show that the algorithm exhibits excellent accuracy and stability properties for our regularized polymer model. These developments collectively enable substantially more efficient field-theoretic simulation of polymers, and illustrate the importance of simultaneously addressing analytical and numerical pathologies when implementing such computations.« less

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include methods that 1) explicitly model the three-dimensional geometry of pore spaces and 2) those that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of class 1, based on direct numerical simulation using computational fluid dynamics (CFD) codes, against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of class 1 based on the immersed-boundary method (IMB),more » lattice Boltzmann method (LBM), smoothed particle hydrodynamics (SPH), as well as a model of class 2 (a pore-network model or PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results with previously reported experimental observations. Experimental observations are limited to measured pore-scale velocities, so solute transport comparisons are made only among the various models. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations).« less

Implementation of a low-cost Interim 21CFR11 compliance solution for laboratory environments.

PubMed

Greene, Jack E

2003-01-01

In the recent past, compliance with 21CFR11 has become a major buzzword within the pharmaceutical and biotechnology industries. While commercial solutions exist, implementation and validation are expensive and cumbersome. Frequent implementation of new features via point releases further complicates purchasing decisions by making it difficult to weigh the risk of non-compliance against the costs of too frequent upgrades. This presentation discusses a low-cost interim solution to the problem. While this solution does not address 100% of the issues raised by 21CFR11, it does implement and validate: (1) computer system security; (2) backup and restore ability on the electronic records store; and (3) an automated audit trail mechanism that captures the date, time and user identification whenever electronic records are created, modified or deleted. When coupled with enhanced procedural controls, this solution provides an acceptable level of compliance at extremely low cost.

Steady and Unsteady Nozzle Simulations Using the Conservation Element and Solution Element Method

NASA Technical Reports Server (NTRS)

Friedlander, David Joshua; Wang, Xiao-Yen J.

2014-01-01

This paper presents results from computational fluid dynamic (CFD) simulations of a three-stream plug nozzle. Time-accurate, Euler, quasi-1D and 2D-axisymmetric simulations were performed as part of an effort to provide a CFD-based approach to modeling nozzle dynamics. The CFD code used for the simulations is based on the space-time Conservation Element and Solution Element (CESE) method. Steady-state results were validated using the Wind-US code and a code utilizing the MacCormack method while the unsteady results were partially validated via an aeroacoustic benchmark problem. The CESE steady-state flow field solutions showed excellent agreement with solutions derived from the other methods and codes while preliminary unsteady results for the three-stream plug nozzle are also shown. Additionally, a study was performed to explore the sensitivity of gross thrust computations to the control surface definition. The results showed that most of the sensitivity while computing the gross thrust is attributed to the control surface stencil resolution and choice of stencil end points and not to the control surface definition itself.Finally, comparisons between the quasi-1D and 2D-axisymetric solutions were performed in order to gain insight on whether a quasi-1D solution can capture the steady and unsteady nozzle phenomena without the cost of a 2D-axisymmetric simulation. Initial results show that while the quasi-1D solutions are similar to the 2D-axisymmetric solutions, the inability of the quasi-1D simulations to predict two dimensional phenomena limits its accuracy.

Effective calculation of power system low-voltage solutions

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

Overbye, T.J.; Klump, R.P.

1996-02-01

This paper develops a method for reliably determining the set of low-voltage solutions which are closest to the operable power flow solution. These solutions are often used in conjunction with techniques such as energy methods and the voltage instability proximity index (VIPI) for assessing system voltage stability. This paper presents an algorithm which provides good initial guesses for these solutions. The results are demonstrated on a small system and on larger systems with up to 2,000 buses.

Low glucose level and low pH alter the electrochemical function of human parietal pleura.

PubMed

Kouritas, V K; Hatzoglou, C; Foroulis, C N; Hevas, A; Gourgoulianis, K I; Molyvdas, P A

2007-08-01

The aim of the present study was to investigate whether low glucose and pH level, which are usually measured in complicated pleural effusions, alter the electrochemical function of healthy human parietal pleura. Parietal pleural pieces were stripped from 66 patients during thoracic surgery and were mounted in Ussing chambers. Krebs' solutions containing different glucose levels (0, 40 and 100 mg) and balanced at different pH levels (7.4, 7.3 and 7.2) were added to the pleural cavity surface of the pieces. Transmesothelial potential difference was measured at various time-points as an electrophysiological variable and transmesothelial resistance (R(TM)) was calculated using Ohm's law. When normal-glucose Krebs at pH 7.45 was used, R(TM) remained unchanged over time, but when low-glucose Krebs was used, R(TM) decreased. Krebs without glucose caused the greatest decrease in R(TM). Use of low-pH Krebs decreased R(TM). The lower the pH of the Krebs, the faster the decrease in R(TM) and the greater the effect. The decrease in R(TM) was greater with low-pH than with low-glucose Krebs. Low glucose and low pH caused an additive decrease in R(TM). Low glucose concentration and low pH cause alteration of the electrochemical function of human parietal pleura and could act as agents that lead to further exudate progression.

Development of solute transport models in YMPYRÄ framework to simulate solute migration in military shooting and training areas

NASA Astrophysics Data System (ADS)

Warsta, L.; Karvonen, T.

2017-12-01

There are currently 25 shooting and training areas in Finland managed by The Finnish Defence Forces (FDF), where military activities can cause contamination of open waters and groundwater reservoirs. In the YMPYRÄ project, a computer software framework is being developed that combines existing open environmental data and proprietary information collected by FDF with computational models to investigate current and prevent future environmental problems. A data centric philosophy is followed in the development of the system, i.e. the models are updated and extended to handle available data from different areas. The results generated by the models are summarized as easily understandable flow and risk maps that can be opened in GIS programs and used in environmental assessments by experts. Substances investigated with the system include explosives and metals such as lead, and both surface and groundwater dominated areas can be simulated. The YMPYRÄ framework is composed of a three dimensional soil and groundwater flow model, several solute transport models and an uncertainty assessment system. Solute transport models in the framework include particle based, stream tube and finite volume based approaches. The models can be used to simulate solute dissolution from source area, transport in the unsaturated layers to groundwater and finally migration in groundwater to water extraction wells and springs. The models can be used to simulate advection, dispersion, equilibrium adsorption on soil particles, solubility and dissolution from solute phase and dendritic solute decay chains. Correct numerical solutions were confirmed by comparing results to analytical 1D and 2D solutions and by comparing the numerical solutions to each other. The particle based and stream tube type solute transport models were useful as they could complement the traditional finite volume based approach which in certain circumstances produced numerical dispersion due to piecewise solution of the

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

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

Jiang, Hao; Adidharma, Hertanto, E-mail: adidharm@uwyo.edu

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must thereforemore » be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.« less

Etch Profile Simulation Using Level Set Methods

NASA Technical Reports Server (NTRS)

Hwang, Helen H.; Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

1997-01-01

Etching and deposition of materials are critical steps in semiconductor processing for device manufacturing. Both etching and deposition may have isotropic and anisotropic components, due to directional sputtering and redeposition of materials, for example. Previous attempts at modeling profile evolution have used so-called "string theory" to simulate the moving solid-gas interface between the semiconductor and the plasma. One complication of this method is that extensive de-looping schemes are required at the profile corners. We will present a 2D profile evolution simulation using level set theory to model the surface. (1) By embedding the location of the interface in a field variable, the need for de-looping schemes is eliminated and profile corners are more accurately modeled. This level set profile evolution model will calculate both isotropic and anisotropic etch and deposition rates of a substrate in low pressure (10s mTorr) plasmas, considering the incident ion energy angular distribution functions and neutral fluxes. We will present etching profiles of Si substrates in Ar/Cl2 discharges for various incident ion energies and trench geometries.

Computer simulations and experimental study on crash box of automobile in low speed collision

NASA Astrophysics Data System (ADS)

Liu, Yanjie; Ding, Lin; Yan, Shengyuan; Yang, Yongsheng

2008-11-01

Based on the problems of energy-absorbing components in the automobile low speed collision process, according to crash box frontal crash test in low speed as the example, the simulation analysis of crash box impact process was carried out by Hyper Mesh and LS-DYNA. Each parameter on the influence modeling was analyzed by mathematics analytical solution and test comparison, which guaranteed that the model was accurate. Combination of experiment and simulation result had determined the weakness part of crash box structure crashworthiness aspect, and improvement method of crash box crashworthiness was discussed. Through numerical simulation of the impact process of automobile crash box, the obtained analysis result was used to optimize the design of crash box. It was helpful to improve the vehicles structure and decrease the collision accident loss at most. And it was also provided a useful method for the further research on the automobile collision.

Simulated water-level and water-quality changes in the bolson-fill aquifer, Post Headquarters area, White Sands Missile Range, New Mexico

USGS Publications Warehouse

Risser, D.W.

1988-01-01

The quantity of freshwater available in the Post Headquarters well field, White Sand Missile Range, New Mexico, is limited and its quality is threatened by saltwater enroachment. A three-dimensional, finite-difference, groundwater flow model and a cross-sectional, density-dependent solute-transport model were constructed to simulate possible future water level declines and water quality changes in the Post Headquarters well field. A six-layer flow model was constructed using hydraulic-conductivity values in the upper 600 ft of saturated aquifer ranging from 0.1 to 10 ft/day, specific yield of 0.15, and average recharge of about 1,590 acre-ft/yr. Water levels simulated by the model closely matched measured water levels for 1948-82. Possible future water level changes for 1983-2017 were simulated using rates of groundwater withdrawal of 1,033 and 2 ,066 acre-ft/year and wastewater return flow of 0 or 30% of the groundwater withdrawal rate. The cross-sectional solute-transport model indicated that the freshwater zone is about 1,500 to 2,000 ft thick beneath the well field. Transient simulations show that solutes probably will move laterally toward the well field rather than from beneath the well field. (USGS)

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions.

PubMed

Kann, Z R; Skinner, J L

2014-09-14

Non-polarizable models for ions and water quantitatively and qualitatively misrepresent the salt concentration dependence of water diffusion in electrolyte solutions. In particular, experiment shows that the water diffusion coefficient increases in the presence of salts of low charge density (e.g., CsI), whereas the results of simulations with non-polarizable models show a decrease of the water diffusion coefficient in all alkali halide solutions. We present a simple charge-scaling method based on the ratio of the solvent dielectric constants from simulation and experiment. Using an ion model that was developed independently of a solvent, i.e., in the crystalline solid, this method improves the water diffusion trends across a range of water models. When used with a good-quality water model, e.g., TIP4P/2005 or E3B, this method recovers the qualitative behaviour of the water diffusion trends. The model and method used were also shown to give good results for other structural and dynamic properties including solution density, radial distribution functions, and ion diffusion coefficients.

Sensitivity of the southern West African mean atmospheric state to variations in low-level cloud cover as simulated by ICON

NASA Astrophysics Data System (ADS)

Kniffka, Anke; Knippertz, Peter; Fink, Andreas

2017-04-01

This contribution presents first results of numerical sensitivity experiments that are carried out in the framework of the project DACCIWA (Dynamics-Aerosol-Chemistry-Cloud Interactions in West Africa). DACCIWA aims to investigate the impact of the drastic increase in anthropogenic emissions in West Africa on the local weather and climate, for example through cloud-aerosol interactions or impacts on radiation and stability. DACCIWA organised a major international field campaign in West Africa in June-July 2016 and involves a wide range of modelling activities. Several studies have shown - and first results of the DACCIWA campaign confirm - that extensive ultra-low stratus clouds form in the southern parts of West Africa (8°W-8°E, 5-10°N) at night in connection with strong nocturnal low-level jets. The clouds persist long after sunrise and have therefore a substantial impact on the surface radiation budget and consequently on the diurnal evolution of the daytime, convectively mixed boundary layer. The objective of this study is to investigate the sensitivity of the West African monsoon system and its diurnal cycle to the radiative effects of these low clouds. The study is based on a series of daily 5-day sensitivity simulations using ICON, the operational numerical weather prediction model of the German Weather Service during the months July - September 2006. In these simulations, low clouds are made transparent, by artificially lowering the optical thickness information passed on to the model's radiation scheme. Results reveal a noticeable influence of the low-level cloud cover on the atmospheric mean state of our region of interest and beyond. Also the diurnal development of the convective boundary layer is influenced by the cloud modification. In the transparent-cloud experiments, the cloud deck tends to break up later in the day and is shifted to a higher altitude, thereby causing a short-lived intensification around 11 LT. The average rainfall patterns are

Comparison of High-Order and Low-Order Methods for Large-Eddy Simulation of a Compressible Shear Layer

NASA Technical Reports Server (NTRS)

Mankbadi, Mina R.; Georgiadis, Nicholas J.; DeBonis, James R.

2015-01-01

The objective of this work is to compare a high-order solver with a low-order solver for performing Large-Eddy Simulations (LES) of a compressible mixing layer. The high-order method is the Wave-Resolving LES (WRLES) solver employing a Dispersion Relation Preserving (DRP) scheme. The low-order solver is the Wind-US code, which employs the second-order Roe Physical scheme. Both solvers are used to perform LES of the turbulent mixing between two supersonic streams at a convective Mach number of 0.46. The high-order and low-order methods are evaluated at two different levels of grid resolution. For a fine grid resolution, the low-order method produces a very similar solution to the highorder method. At this fine resolution the effects of numerical scheme, subgrid scale modeling, and filtering were found to be negligible. Both methods predict turbulent stresses that are in reasonable agreement with experimental data. However, when the grid resolution is coarsened, the difference between the two solvers becomes apparent. The low-order method deviates from experimental results when the resolution is no longer adequate. The high-order DRP solution shows minimal grid dependence. The effects of subgrid scale modeling and spatial filtering were found to be negligible at both resolutions. For the high-order solver on the fine mesh, a parametric study of the spanwise width was conducted to determine its effect on solution accuracy. An insufficient spanwise width was found to impose an artificial spanwise mode and limit the resolved spanwise modes. We estimate that the spanwise depth needs to be 2.5 times larger than the largest coherent structures to capture the largest spanwise mode and accurately predict turbulent mixing.

Comparison of High-Order and Low-Order Methods for Large-Eddy Simulation of a Compressible Shear Layer

NASA Technical Reports Server (NTRS)

Mankbadi, M. R.; Georgiadis, N. J.; DeBonis, J. R.

2015-01-01

The objective of this work is to compare a high-order solver with a low-order solver for performing large-eddy simulations (LES) of a compressible mixing layer. The high-order method is the Wave-Resolving LES (WRLES) solver employing a Dispersion Relation Preserving (DRP) scheme. The low-order solver is the Wind-US code, which employs the second-order Roe Physical scheme. Both solvers are used to perform LES of the turbulent mixing between two supersonic streams at a convective Mach number of 0.46. The high-order and low-order methods are evaluated at two different levels of grid resolution. For a fine grid resolution, the low-order method produces a very similar solution to the high-order method. At this fine resolution the effects of numerical scheme, subgrid scale modeling, and filtering were found to be negligible. Both methods predict turbulent stresses that are in reasonable agreement with experimental data. However, when the grid resolution is coarsened, the difference between the two solvers becomes apparent. The low-order method deviates from experimental results when the resolution is no longer adequate. The high-order DRP solution shows minimal grid dependence. The effects of subgrid scale modeling and spatial filtering were found to be negligible at both resolutions. For the high-order solver on the fine mesh, a parametric study of the spanwise width was conducted to determine its effect on solution accuracy. An insufficient spanwise width was found to impose an artificial spanwise mode and limit the resolved spanwise modes. We estimate that the spanwise depth needs to be 2.5 times larger than the largest coherent structures to capture the largest spanwise mode and accurately predict turbulent mixing.

Spatial distribution of solute leaching with snowmelt and irrigation: measurements and simulations

NASA Astrophysics Data System (ADS)

Schotanus, D.; van der Ploeg, M. J.; van der Zee, S. E. A. T. M.

2013-04-01

Transport of a tracer and a degradable solute in a heterogeneous soil was measured in the field, and simulated with several transient and steady state infiltration rates. Leaching surfaces were used to investigate the solute leaching in space and time simultaneously. In the simulations, a random field for the scaling factor in the retention curve was used for the heterogeneous soil, which was based on the spatial distribution of drainage in an experiment with a multi-compartment sampler. As a criterion to compare the results from simulations and observations, the sorted and cumulative total drainage in a cell was used. The effect of the ratio of the infiltration rate over the degradation rate on leaching of degradable solutes was investigated. Furthermore, the spatial distribution of the leaching of degradable and non-degradable solutes was compared. The infiltration rate determines the amount of leaching of the degradable solute. This can be partly explained by a decreasing travel time with an increasing infiltration rate. The spatial distribution of the leaching also depends on the infiltration rate. When the infiltration rate is high compared to the degradation rate, the leaching of the degradable solute is similar as for the tracer. The fraction of the pore space of the soil that contributes to solute leaching increases with an increasing infiltration rate. This fraction is similar for a tracer and a degradable solute. With increasing depth, the leaching becomes more homogeneous, as a result of dispersion. The spatial distribution of the solute leaching is different under different transient infiltration rates, therefore, also the amount of leaching is different. With independent stream tube approaches, this effect would be ignored.

Spatial distribution of solute leaching with snowmelt and irrigation: measurements and simulations

NASA Astrophysics Data System (ADS)

Schotanus, D.; van der Ploeg, M. J.; van der Zee, S. E. A. T. M.

2012-12-01

Transport of a tracer and a degradable solute in a heterogeneous soil was measured in the field, and simulated with several transient and steady state infiltration rates. Leaching surfaces were used to investigate the solute leaching in space and time simultaneously. In the simulations, a random field for the scaling factor in the retention curve was used for the heterogeneous soil, which was based on the spatial distribution of drainage in an experiment with a multi-compartment sampler. As a criterion to compare the results from simulations and observations, the sorted and cumulative total drainage in a cell was used. The effect of the ratio of the infiltration rate over the degradation rate on leaching of degradable solutes was investigated. Furthermore, the spatial distribution of the leaching of degradable and non-degradable solutes was compared. The infiltration rate determines the amount of leaching of the degradable solute. This can be partly explained by a decreasing travel time with an increasing infiltration rate. The spatial distribution of the leaching also depends on the infiltration rate. When the infiltration rate is high compared to the degradation rate, the leaching of the degradable solute is similar as for the tracer. The fraction of the soil that contributes to solute leaching increases with an increasing infiltration rate. This fraction is similar for a tracer and a degradable solute. With increasing depth, the leaching becomes more homogeneous, as a result of dispersion. The spatial distribution of the solute leaching is different under different transient infiltration rates, therefore also the amount of leaching is different. With independent stream tube approaches, this effect would be ignored.

NOVA: A new multi-level logic simulator

NASA Technical Reports Server (NTRS)

Miles, L.; Prins, P.; Cameron, K.; Shovic, J.

1990-01-01

A new logic simulator that was developed at the NASA Space Engineering Research Center for VLSI Design was described. The simulator is multi-level, being able to simulate from the switch level through the functional model level. NOVA is currently in the Beta test phase and was used to simulate chips designed for the NASA Space Station and the Explorer missions. A new algorithm was devised to simulate bi-directional pass transistors and a preliminary version of the algorithm is presented. The usage of functional models in NOVA is also described and performance figures are presented.

Structural Solutions for Low-Cost Bamboo Frames: Experimental Tests and Constructive Assessments

PubMed Central

Sassu, Mauro; De Falco, Anna; Giresini, Linda; Puppio, Mario Lucio

2016-01-01

Experimental tests and constructive assessments are presented for a simple bamboo framed structure with innovative low-cost and low technology joints, specifically conceived for small buildings in developing countries. Two full scale one-storey bamboo frames have been designed by using the simplest joints solution among three different tested typologies. The entire building process is based on low-technology and natural materials: bamboo canes, wooden cylinders, plywood plates and canapé rods. The first full scale specimen (Unit A) is a one-storey single deck truss structure subjected to monotonic collapse test; the second full scale specimen (Unit B) is a one-storey double deck truss structure used to evaluate the construction time throughout assembling tests. The first full scale specimen showed ductility in collapse and ease in strengthening; the second one showed remarkable ease and speed in assembling structural elements. Finally several constructive solutions are suggested for the design of simple one-storey buildings; they are addressed to four purposes (housing, school, chapel, health center) by the composition of the proposed full scale bamboo frames. Ease of use and maintenance with a low level of technology contribute to application in developing countries although not exclusively. PMID:28773472

Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution.

PubMed

Tomé, Luciana I N; Jorge, Miguel; Gomes, José R B; Coutinho, João A P

2012-02-16

Although the understanding of the influence of ionic liquids (ILs) on the solubility behavior of biomolecules in aqueous solutions is relevant for the design and optimization of novel biotechnological processes, the underlying molecular-level mechanisms are not yet consensual or clearly elucidated. In order to contribute to the understanding of the molecular interactions established between amino acids and ILs in aqueous media, classical molecular dynamics (MD) simulations were performed for aqueous solutions of five amino acids with different structural characteristics (glycine, alanine, valine, isoleucine, and glutamic acid) in the presence of 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl imide. The results from MD simulations enable to relate the properties of the amino acids, namely their hydrophobicity, to the type and strength of their interactions with ILs in aqueous solutions and provide an explanation for the direction and magnitude of the solubility phenomena observed in [IL + amino acid + water] systems by a mechanism governed by a balance between competitive interactions of the IL cation, IL anion, and water with the amino acids.

Comparison of simulation and experimental results for a model aqueous tert-butanol solution

NASA Astrophysics Data System (ADS)

Overduin, S. D.; Patey, G. N.

2017-07-01

Molecular dynamics simulations are used to investigate the behavior of aqueous tert-butanol (TBA) solutions for a range of temperatures, using the CHARMM generalized force field (CGenFF) to model TBA and the TIP4P/2005 or TIP4P-Ew water model. Simulation results for the density, isothermal compressibility, constant pressure heat capacity, and self-diffusion coefficients are in good accord with experimental measurements. Agreement with the experiment is particularly good at low TBA concentration, where experiments have revealed anomalies in a number of thermodynamic properties. Importantly, the CGenFF model does not exhibit liquid-liquid demixing at temperatures between 290 and 320 K (for systems of 32 000 molecules), in contrast with the situation for several other common TBA models [R. Gupta and G. N. Patey, J. Chem. Phys. 137, 034509 (2012)]. However, whereas real water and TBA are miscible at all temperatures where the liquid is stable, we observe some evidence of demixing at 340 K and above. To evaluate the structural properties at low concentrations, we compare with both neutron scattering and recent spectroscopic measurements. This reveals that while the CGenFF model is a definite improvement over other models that have been considered, the TBA molecules still exhibit a tendency to associate at low concentrations that is somewhat stronger than that indicated by experiments. Finally, we discuss the range and decay times of the long-range correlations, providing an indication of the system size and simulation times that are necessary in order to obtain reliable results for certain properties.

Flight in low-level wind shear

NASA Technical Reports Server (NTRS)

Frost, W.

1983-01-01

Results of studies of wind shear hazard to aircraft operation are summarized. Existing wind shear profiles currently used in computer and flight simulator studies are reviewed. The governing equations of motion for an aircraft are derived incorporating the variable wind effects. Quantitative discussions of the effects of wind shear on aircraft performance are presented. These are followed by a review of mathematical solutions to both the linear and nonlinear forms of the governing equations. Solutions with and without control laws are presented. The application of detailed analysis to develop warning and detection systems based on Doppler radar measuring wind speed along the flight path is given. A number of flight path deterioration parameters are defined and evaluated. Comparison of computer-predicted flight paths with those measured in a manned flight simulator is made. Some proposed airborne and ground-based wind shear hazard warning and detection systems are reviewed. The advantages and disadvantages of both types of systems are discussed.

Future changes in the climatology of the Great Plains low-level jet derived from fine resolution multi-model simulations

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

Tang, Ying; Winkler, Julie; Zhong, Shiyuan

The southerly Great Plains low-level jet (GPLLJ) is one of the most significant circulation features of the central U.S. linking large-scale atmospheric circulation with the regional climate. GPLLJs transport heat and moisture, contribute to thunderstorm and severe weather formation, provide a corridor for the springtime migration of birds and insects, enhance wind energy availability, and disperse air pollution. We also assess future changes in GPLLJ frequency using an eight member ensemble of dynamically-downscaled climate simulations for the mid-21st century. Nocturnal GPLLJ frequency is projected to increase in the southern plains in spring and in the central plains in summer, whereasmore » current climatological patterns persist into the future for daytime and cool season GPLLJs. The relationship between future GPLLJ frequency and the extent and strength of anticyclonic airflow over eastern North America varies with season. Most simulations project a westward shift of anticyclonic airflow in summer, but uncertainty is larger for spring with only half of the simulations suggesting a westward expansion. Furthemore, the choice of regional climate model and the driving lateral boundary conditions have a large influence on the projected future changes in GPLLJ frequency and highlight the importance of multi-model ensembles to estimate the uncertainty surrounding the future GPLLJ climatology.« less

Future changes in the climatology of the Great Plains low-level jet derived from fine resolution multi-model simulations.

PubMed

Tang, Ying; Winkler, Julie; Zhong, Shiyuan; Bian, Xindi; Doubler, Dana; Yu, Lejiang; Walters, Claudia

2017-07-10

The southerly Great Plains low-level jet (GPLLJ) is one of the most significant circulation features of the central U.S. linking large-scale atmospheric circulation with the regional climate. GPLLJs transport heat and moisture, contribute to thunderstorm and severe weather formation, provide a corridor for the springtime migration of birds and insects, enhance wind energy availability, and disperse air pollution. We assess future changes in GPLLJ frequency using an eight member ensemble of dynamically-downscaled climate simulations for the mid-21st century. Nocturnal GPLLJ frequency is projected to increase in the southern plains in spring and in the central plains in summer, whereas current climatological patterns persist into the future for daytime and cool season GPLLJs. The relationship between future GPLLJ frequency and the extent and strength of anticyclonic airflow over eastern North America varies with season. Most simulations project a westward shift of anticyclonic airflow in summer, but uncertainty is larger for spring with only half of the simulations suggesting a westward expansion. The choice of regional climate model and the driving lateral boundary conditions have a large influence on the projected future changes in GPLLJ frequency and highlight the importance of multi-model ensembles to estimate the uncertainty surrounding the future GPLLJ climatology.

Future changes in the climatology of the Great Plains low-level jet derived from fine resolution multi-model simulations

DOE PAGES

Tang, Ying; Winkler, Julie; Zhong, Shiyuan; ...

2017-07-10

The southerly Great Plains low-level jet (GPLLJ) is one of the most significant circulation features of the central U.S. linking large-scale atmospheric circulation with the regional climate. GPLLJs transport heat and moisture, contribute to thunderstorm and severe weather formation, provide a corridor for the springtime migration of birds and insects, enhance wind energy availability, and disperse air pollution. We also assess future changes in GPLLJ frequency using an eight member ensemble of dynamically-downscaled climate simulations for the mid-21st century. Nocturnal GPLLJ frequency is projected to increase in the southern plains in spring and in the central plains in summer, whereasmore » current climatological patterns persist into the future for daytime and cool season GPLLJs. The relationship between future GPLLJ frequency and the extent and strength of anticyclonic airflow over eastern North America varies with season. Most simulations project a westward shift of anticyclonic airflow in summer, but uncertainty is larger for spring with only half of the simulations suggesting a westward expansion. Furthemore, the choice of regional climate model and the driving lateral boundary conditions have a large influence on the projected future changes in GPLLJ frequency and highlight the importance of multi-model ensembles to estimate the uncertainty surrounding the future GPLLJ climatology.« less

The Validity and Incremental Validity of Knowledge Tests, Low-Fidelity Simulations, and High-Fidelity Simulations for Predicting Job Performance in Advanced-Level High-Stakes Selection

ERIC Educational Resources Information Center

Lievens, Filip; Patterson, Fiona

2011-01-01

In high-stakes selection among candidates with considerable domain-specific knowledge and experience, investigations of whether high-fidelity simulations (assessment centers; ACs) have incremental validity over low-fidelity simulations (situational judgment tests; SJTs) are lacking. Therefore, this article integrates research on the validity of…

Advanced biologically plausible algorithms for low-level image processing

NASA Astrophysics Data System (ADS)

Gusakova, Valentina I.; Podladchikova, Lubov N.; Shaposhnikov, Dmitry G.; Markin, Sergey N.; Golovan, Alexander V.; Lee, Seong-Whan

1999-08-01

At present, in computer vision, the approach based on modeling the biological vision mechanisms is extensively developed. However, up to now, real world image processing has no effective solution in frameworks of both biologically inspired and conventional approaches. Evidently, new algorithms and system architectures based on advanced biological motivation should be developed for solution of computational problems related to this visual task. Basic problems that should be solved for creation of effective artificial visual system to process real world imags are a search for new algorithms of low-level image processing that, in a great extent, determine system performance. In the present paper, the result of psychophysical experiments and several advanced biologically motivated algorithms for low-level processing are presented. These algorithms are based on local space-variant filter, context encoding visual information presented in the center of input window, and automatic detection of perceptually important image fragments. The core of latter algorithm are using local feature conjunctions such as noncolinear oriented segment and composite feature map formation. Developed algorithms were integrated into foveal active vision model, the MARR. It is supposed that proposed algorithms may significantly improve model performance while real world image processing during memorizing, search, and recognition.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE PAGES

Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; ...

2015-09-28

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for

Simulating the injection of micellar solutions to recover diesel in a sand column.

PubMed

Bernardez, Letícia A; Therrien, René; Lefebvre, René; Martel, Richard

2009-01-26

This paper presents numerical simulations of laboratory experiments where diesel, initially present at 18% residual saturation in a sand column, was recovered by injecting a micellar solution containing the surfactant Hostapur SAS-60 (SAS), and two alcohols, n-butanol (n-BuOH), and n-pentanol (n-PeOH). The micellar solution was developed and optimized for diesel recovery using phase diagrams and soil column experiments. Numerical simulations with the compositional simulator UTCHEM agree with the experimental results and show that the entire residual diesel in the sand column was recovered after the downward injection of 5 pore volumes of the micellar solution. Recovery of diesel occurs by enhanced solubility in the microemulsion phase and by mobilization. An additional series of simulations investigated the effects of phase transfer, alcohol partitioning, and component segregation on diesel recovery. These simulations indicate that diesel can be accurately represented in the model by a single component, but that the pseudo-component approach for active matter and the assumption of local phase equilibrium leads to an underestimation of diesel mobilization.

Simulating the injection of micellar solutions to recover diesel in a sand column

NASA Astrophysics Data System (ADS)

Bernardez, Letícia A.; Therrien, René; Lefebvre, René; Martel, Richard

2009-01-01

This paper presents numerical simulations of laboratory experiments where diesel, initially present at 18% residual saturation in a sand column, was recovered by injecting a micellar solution containing the surfactant Hostapur SAS-60 (SAS), and two alcohols, n-butanol ( n-BuOH), and n-pentanol ( n-PeOH). The micellar solution was developed and optimized for diesel recovery using phase diagrams and soil column experiments. Numerical simulations with the compositional simulator UTCHEM agree with the experimental results and show that the entire residual diesel in the sand column was recovered after the downward injection of 5 pore volumes of the micellar solution. Recovery of diesel occurs by enhanced solubility in the microemulsion phase and by mobilization. An additional series of simulations investigated the effects of phase transfer, alcohol partitioning, and component segregation on diesel recovery. These simulations indicate that diesel can be accurately represented in the model by a single component, but that the pseudo-component approach for active matter and the assumption of local phase equilibrium leads to an underestimation of diesel mobilization.

Analytical solution and numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe

NASA Astrophysics Data System (ADS)

Cai, Haibing; Xu, Liuxun; Yang, Yugui; Li, Longqi

2018-05-01

Artificial liquid nitrogen freezing technology is widely used in urban underground engineering due to its technical advantages, such as simple freezing system, high freezing speed, low freezing temperature, high strength of frozen soil, and absence of pollution. However, technical difficulties such as undefined range of liquid nitrogen freezing and thickness of frozen wall gradually emerge during the application process. Thus, the analytical solution of the freezing-temperature field of a single pipe is established considering the freezing temperature of soil and the constant temperature of freezing pipe wall. This solution is then applied in a liquid nitrogen freezing project. Calculation results show that the radius of freezing front of liquid nitrogen is proportional to the square root of freezing time. The radius of the freezing front also decreases with decreased the freezing temperature, and the temperature gradient of soil decreases with increased distance from the freezing pipe. The radius of cooling zone in the unfrozen area is approximately four times the radius of the freezing front. Meanwhile, the numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe is conducted using the Abaqus finite-element program. Results show that the numerical simulation of soil temperature distribution law well agrees with the analytical solution, further verifies the reliability of the established analytical solution of the liquid nitrogen freezing-temperature field of a single pipe.

Dynamic simulation of concentrated macromolecular solutions with screened long-range hydrodynamic interactions: Algorithm and limitations

PubMed Central

Ando, Tadashi; Chow, Edmond; Skolnick, Jeffrey

2013-01-01

Hydrodynamic interactions exert a critical effect on the dynamics of macromolecules. As the concentration of macromolecules increases, by analogy to the behavior of semidilute polymer solutions or the flow in porous media, one might expect hydrodynamic screening to occur. Hydrodynamic screening would have implications both for the understanding of macromolecular dynamics as well as practical implications for the simulation of concentrated macromolecular solutions, e.g., in cells. Stokesian dynamics (SD) is one of the most accurate methods for simulating the motions of N particles suspended in a viscous fluid at low Reynolds number, in that it considers both far-field and near-field hydrodynamic interactions. This algorithm traditionally involves an O(N3) operation to compute Brownian forces at each time step, although asymptotically faster but more complex SD methods are now available. Motivated by the idea of hydrodynamic screening, the far-field part of the hydrodynamic matrix in SD may be approximated by a diagonal matrix, which is equivalent to assuming that long range hydrodynamic interactions are completely screened. This approximation allows sparse matrix methods to be used, which can reduce the apparent computational scaling to O(N). Previously there were several simulation studies using this approximation for monodisperse suspensions. Here, we employ newly designed preconditioned iterative methods for both the computation of Brownian forces and the solution of linear systems, and consider the validity of this approximation in polydisperse suspensions. We evaluate the accuracy of the diagonal approximation method using an intracellular-like suspension. The diffusivities of particles obtained with this approximation are close to those with the original method. However, this approximation underestimates intermolecular correlated motions, which is a trade-off between accuracy and computing efficiency. The new method makes it possible to perform large-scale and

Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

Direct simulation Monte Carlo prediction of on-orbit contaminant deposit levels for HALOE

NASA Technical Reports Server (NTRS)

Woronowicz, Michael S.; Rault, Didier F. G.

1994-01-01

A three-dimensional version of the direct simulation Monte Carlo method is adapted to assess the contamination environment surrounding a highly detailed model of the Upper Atmosphere Research Satellite. Emphasis is placed on simulating a realistic, worst-case set of flow field and surface conditions and geometric orientations for the satellite in order to estimate an upper limit for the cumulative level of volatile organic molecular deposits at the aperture of the Halogen Occultation Experiment. A detailed description of the adaptation of this solution method to the study of the satellite's environment is also presented. Results pertaining to the satellite's environment are presented regarding contaminant cloud structure, cloud composition, and statistics of simulated molecules impinging on the target surface, along with data related to code performance. Using procedures developed in standard contamination analyses, along with many worst-case assumptions, the cumulative upper-limit level of volatile organic deposits on HALOE's aperture over the instrument's 35-month nominal data collection period is estimated at about 13,350 A.

Biochemical process of low level radioactive liquid simulation waste containing detergent

NASA Astrophysics Data System (ADS)

Kundari, Noor Anis; Putra, Sugili; Mukaromah, Umi

2015-12-01

Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10-5 Ci/m3. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod's model and the decreasing of COD and BOD were first order with the rate constant of 0.01 hour-1.

Biochemical process of low level radioactive liquid simulation waste containing detergent

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

Kundari, Noor Anis, E-mail: nooranis@batan.go.id; Putra, Sugili; Mukaromah, Umi

Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive elementmore » in the waste was thorium with activity of 5.10{sup −5} Ci/m{sup 3}. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod’s model and the decreasing of COD and BOD were first order with the rate constant of

Water and Solute Flux Simulation Using Hydropedology Survey Data in South African Catchments

NASA Astrophysics Data System (ADS)

Lorentz, Simon; van Tol, Johan; le Roux, Pieter

2017-04-01

Hydropedology surveys include linking soil profile information in hillslope transects in order to define dominant subsurface flow mechanisms and pathways. This information is useful for deriving hillslope response functions, which aid storage and travel time estimates of water and solute movement in the sub-surface. In this way, the "soft" data of the hydropedological survey can be included in simple hydrological models, where detailed modelling of processes and pathways is prohibitive. Hydropedology surveys were conducted in two catchments and the information used to improve the prediction of water and solute responses. Typical hillslope response functions are then derived using a 2-D finite element model of the hydropedological features. Similar response types are mapped. These mapped response units are invoked in a simple SCS based, hydrological and solute transport model to yield water and solute fluxes at the catchment outlets. The first catchment (1.6 km2) comprises commercial forestry in a sedimentary geology of sandstone and mudstone formation while the second catchment (6.1 km2) includes mine waste impoundments in a granitic geology. In this paper, we demonstrate the method of combining hydropedological interpretation with catchment hydrology and solute transport simulation. The forested catchment, with three dominant hillslope response types, have solute response times in excess of 90 days, whereas the granitic responses occur within 10 days. The use of the hydropedological data improves the solute distribution response and storage simulation, compared to simulations without the hydropedology interpretation. The hydrological responses are similar, with and without the use of the hydropedology data, but the simulated distribution of water in the catchment is improved using the techniques demonstrated.

Molecular-dynamics simulations of urea nucleation from aqueous solution

PubMed Central

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-01

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete. PMID:25492932

Molecular-dynamics simulations of urea nucleation from aqueous solution.

PubMed

Salvalaglio, Matteo; Perego, Claudio; Giberti, Federico; Mazzotti, Marco; Parrinello, Michele

2015-01-06

Despite its ubiquitous character and relevance in many branches of science and engineering, nucleation from solution remains elusive. In this framework, molecular simulations represent a powerful tool to provide insight into nucleation at the molecular scale. In this work, we combine theory and molecular simulations to describe urea nucleation from aqueous solution. Taking advantage of well-tempered metadynamics, we compute the free-energy change associated to the phase transition. We find that such a free-energy profile is characterized by significant finite-size effects that can, however, be accounted for. The description of the nucleation process emerging from our analysis differs from classical nucleation theory. Nucleation of crystal-like clusters is in fact preceded by large concentration fluctuations, indicating a predominant two-step process, whereby embryonic crystal nuclei emerge from dense, disordered urea clusters. Furthermore, in the early stages of nucleation, two different polymorphs are seen to compete.

PHYSICAL EFFECTS OCCURRING DURING GENERATION AND AMPLIFICATION OF LASER RADIATION: Efficient solutions for low-temperature singlet-oxygen generators

NASA Astrophysics Data System (ADS)

Igoshin, Valerii I.; Karyshev, V. D.; Katulin, V. A.; Kirilin, A. V.; Kisletsov, A. V.; Konnov, S. A.; Kupriyanov, N. L.; Medvedev, A. M.; Nadezhina, T. N.

1989-02-01

Experimental investigations were made of the physicochemical characteristics of the active solutions for a chemical generator in an oxygen-iodine laser. A strong temperature dependence of the viscosity of the solution was observed. The influence of this factor on the operation of the singlet-oxygen generator and the laser is discussed. The cyclic operation of a laser with efficient neutralization of the reagents and the addition of an alkali is simulated. It is shown that hydrogen peroxide may be 50% utilized when the temperature of the solution is no higher than - 30 °C. A method of preparing a solution for an iodine laser with a low freezing point (between - 30 °C and - 40 °C) is developed. It is shown that an aqueous solution of hydrogen peroxide with a concentration of 25-40% is suitable.

Mass change from GRACE: a simulated comparison of Level-1B analysis techniques

NASA Astrophysics Data System (ADS)

Andrews, Stuart B.; Moore, Philip; King, Matt. A.

2015-01-01

Spherical harmonic and mascon parameters have both been successfully applied in the recovery of time-varying gravity fields from Gravity Recovery and Climate Experiment (GRACE). However, direct comparison of any mass flux is difficult with solutions generated by different groups using different codes and algorithms. It is therefore opportune to compare these methodologies, within a common software base, to understand potential limitations associated with each technique. Here we use simulations to recover a known monthly surface mass distribution from GRACE KBRR data. The ability of spherical harmonic and mascon parameters to resolve basin-level mass change is quantified with an assessment of how the noise and errors, inherent in GRACE solutions, are handled. Recovery of a noise and error free GLDAS anomaly revealed no quantifiable difference between spherical harmonic and mascon parameters. Expansion of the GLDAS anomaly to degree and order 120 shows that both spherical harmonic and mascon parameters are affected by comparable omission errors. However, the inclusion of realistic KBRR noise and errors in the simulations reveals the advantage of the mascon parameters over spherical harmonics at reducing noise and errors in the higher degree and order harmonics with an rms (cm of EWH) to the GLDAS anomaly of 10.0 for the spherical harmonic solution and 8.8 (8.6) for the 4°(2°) mascon solutions. The introduction of a constraint matrix in the mascon solution based on parameters that share geophysical similarities is shown to further reduce the signal lost at all degrees. The recovery of a simulated Antarctic mass loss signal shows that the mascon methodology is superior to spherical harmonics for this region with an rms (cm of EWH) of 8.7 for the 2° mascon solution compared to 10.0 for the spherical harmonic solution. Investigating the noise and errors for a month when the satellites were in resonance revealed both the spherical harmonic and mascon methodologies are

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

DOE PAGES

Abhyankar, Shrirang; Constantinescu, Emil M.; Smith, Barry F.; ...

2016-11-07

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including amore » real utility network, show good scalability on different computing architectures.« less

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

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

Abhyankar, Shrirang; Constantinescu, Emil M.; Smith, Barry F.

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including amore » real utility network, show good scalability on different computing architectures.« less

Rapid recovery of dilute copper from a simulated Cu-SDS solution with low-cost steel wool cathode reactor.

PubMed

Chang, Shih-Hsien; Wang, Kai-Sung; Hu, Pei-I; Lui, I-Chun

2009-04-30

Copper-surfactant wastewaters are often encountered in electroplating, printed circuit boards manufacturing, and metal finishing industries, as well as in retentates from micellar-enhanced ultrafiltration process. A low-cost three-dimensional steel wool cathode reactor was evaluated for electrolytic recovery of Cu ion from dilute copper solution (0.2mM) in the presence of sodium dodecyl sulfate (SDS), octylphenol poly (ethyleneglycol) 9.5 ether (TX), nonylphenol poly (oxyethylene) 9 ether (NP9) and polyoxyethylene (20) sorbitan monooleate (TW) and also mixed surfactants (anionic/nonionic). The reactor showed excellent copper recovery ability in comparison to a parallel-plate reactor. The reactor rapidly recovered copper with a reasonable current efficiency. 93% of copper was recovered at current density of 1 A m(-2) and pH 4 in the presence of 8.5mM SDS. Initial solution pH, cathodic current density, solution mixing condition, SDS concentration, and initial copper concentrations significantly influenced copper recovery. The copper recovery rate increased with an increase in aqueous SDS concentrations between 5 and 8.5mM. The influences of nonionic surfactants on Cu recovery from SDS-Cu solution depended not only on the type of surfactants used, but also on applied concentrations. From the copper recovery perspective, TX at 0.1mM or NP should be selected rather than TW, because they did not inhibit copper recovery from SDS-Cu solution.

Level of Automation and Failure Frequency Effects on Simulated Lunar Lander Performance

NASA Technical Reports Server (NTRS)

Marquez, Jessica J.; Ramirez, Margarita

2014-01-01

A human-in-the-loop experiment was conducted at the NASA Ames Research Center Vertical Motion Simulator, where instrument-rated pilots completed a simulated terminal descent phase of a lunar landing. Ten pilots participated in a 2 x 2 mixed design experiment, with level of automation as the within-subjects factor and failure frequency as the between subjects factor. The two evaluated levels of automation were high (fully automated landing) and low (manual controlled landing). During test trials, participants were exposed to either a high number of failures (75% failure frequency) or low number of failures (25% failure frequency). In order to investigate the pilots' sensitivity to changes in levels of automation and failure frequency, the dependent measure selected for this experiment was accuracy of failure diagnosis, from which D Prime and Decision Criterion were derived. For each of the dependent measures, no significant difference was found for level of automation and no significant interaction was detected between level of automation and failure frequency. A significant effect was identified for failure frequency suggesting failure frequency has a significant effect on pilots' sensitivity to failure detection and diagnosis. Participants were more likely to correctly identify and diagnose failures if they experienced the higher levels of failures, regardless of level of automation

Efficacy of Surgical Simulation Training in a Low-Income Country.

PubMed

Tansley, Gavin; Bailey, Jonathan G; Gu, Yuqi; Murray, Michelle; Livingston, Patricia; Georges, Ntakiyiruta; Hoogerboord, Marius

2016-11-01

Simulation training has evolved as an important component of postgraduate surgical education and has shown to be effective in teaching procedural skills. Despite potential benefits to low- and middle-income countries (LMIC), simulation training is predominately used in high-income settings. This study evaluates the effectiveness of simulation training in one LMIC (Rwanda). Twenty-six postgraduate surgical trainees at the University of Rwanda (Kigali, Rwanda) and Dalhousie University (Halifax, Canada) participated in the study. Participants attended one 3-hour simulation session using a high-fidelity, tissue-based model simulating the creation of an end ileostomy. Each participant was anonymously recorded completing the assigned task at three time points: prior to, immediately following, and 90 days following the simulation training. A single blinded expert reviewer assessed the performance using the Objective Structured Assessment of Technical Skill (OSATS) instrument. The mean OSATS score improvement for participants who completed all the assessments was 6.1 points [95 % Confidence Interval (CI) 2.2-9.9, p = 0.005]. Improvement was sustained over a 90-day period with a mean improvement of 4.1 points between the first and third attempts (95 % CI 0.3-7.9, p = 0.038). Simulation training was effective in both study sites, though most gains occurred with junior-level learners, with a mean improvement of 8.3 points (95 % CI 5.1-11.6, p < 0.001). Significant improvements were not identified for senior-level learners. This study supports the benefit for simulation in surgical training in LMICs. Skill improvements were limited to junior-level trainees. This work provides justification for investment in simulation-based curricula in Rwanda and potentially other LMICs.

Freezing point depression in model Lennard-Jones solutions

NASA Astrophysics Data System (ADS)

Koschke, Konstantin; Jörg Limbach, Hans; Kremer, Kurt; Donadio, Davide

2015-09-01

Crystallisation of liquid solutions is of uttermost importance in a wide variety of processes in materials, atmospheric and food science. Depending on the type and concentration of solutes the freezing point shifts, thus allowing control on the thermodynamics of complex fluids. Here we investigate the basic principles of solute-induced freezing point depression by computing the melting temperature of a Lennard-Jones fluid with low concentrations of solutes, by means of equilibrium molecular dynamics simulations. The effect of solvophilic and weakly solvophobic solutes at low concentrations is analysed, scanning systematically the size and the concentration. We identify the range of parameters that produce deviations from the linear dependence of the freezing point on the molal concentration of solutes, expected for ideal solutions. Our simulations allow us also to link the shifts in coexistence temperature to the microscopic structure of the solutions.

Low-Visibility Visual Simulation with Real Fog

NASA Technical Reports Server (NTRS)

Chase, Wendell D.

1982-01-01

An environmental fog simulation (EFS) attachment was developed to aid in the study of natural low-visibility visual cues and subsequently used to examine the realism effect upon the aircraft simulator visual scene. A review of the basic fog equations indicated that the two major factors must be accounted for in the simulation of low visibility-one due to atmospheric attenuation and one due to veiling luminance. These factors are compared systematically by: comparing actual measurements lo those computed from the Fog equations, and comparing runway-visual-range-related visual-scene contrast values with the calculated values. These values are also compared with the simulated equivalent equations and with contrast measurements obtained from a current electronic fog synthesizer to help identify areas in which improvements are needed. These differences in technique, the measured values, the Features of both systems, a pilot opinion survey of the EFS fog, and improvements (by combining features of both systems) that are expected to significantly increase the potential as well as flexibility for producing a very high-fidelity, low-visibility visual simulation are discussed.

Low-visibility visual simulation with real fog

NASA Technical Reports Server (NTRS)

Chase, W. D.

1981-01-01

An environmental fog simulation (EFS) attachment was developed to aid in the study of natural low-visibility visual cues and subsequently used to examine the realism effect upon the aircraft simulator visual scene. A review of the basic fog equations indicated that two major factors must be accounted for in the simulation of low visibility - one due to atmospheric attenuation and one due to veiling luminance. These factors are compared systematically by (1) comparing actual measurements to those computed from the fog equations, and (2) comparing runway-visual-range-related visual-scene contrast values with the calculated values. These values are also compared with the simulated equivalent equations and with contrast measurements obtained from a current electronic fog synthesizer to help identify areas in which improvements are needed. These differences in technique, the measured values, the features of both systems, a pilot opinion survey of the EFS fog, and improvements (by combining features of both systems) that are expected to significantly increase the potential as well as flexibility for producing a very high-fidelity low-visibility visual simulation are discussed.

Interactions of S-peptide analogue in aqueous urea and trimethylamine-N-oxide solutions: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Sarma, Rahul; Paul, Sandip

2013-07-01

The ability of the osmolyte, trimethylamine-N-oxide (TMAO), to protect proteins from deleterious effect of urea, another commonly available osmolyte, is well-established. However, the molecular mechanism of this counteraction is not understood yet. To provide a molecular level understanding of how TMAO protects proteins in highly concentrated urea solution, we report here molecular dynamics simulation results of a 15-residue model peptide in two different conformations: helix and extended. For both conformations, simulations are carried out in pure water as well as in binary and ternary aqueous solutions of urea and TMAO. Analysis of solvation characteristics reveals direct interactions of urea and TMAO with peptide residues. However, the number of TMAO molecules that enter in the first solvation shell of the peptide is significantly lower than that of urea, and, unlike water and urea, TMAO shows its inability to form hydrogen bond with backbone oxygen and negatively charged sidechains. Preferential accumulation of urea near the peptide surface and preferential exclusion of TMAO from the peptide surface are observed. Inclusion of osmolytes in the peptide solvation shell leads to dehydration of the peptide in binary and ternary solutions of urea and TMAO. Solvation of peptide residues are investigated more closely by calculating the number of hydrogen bonds between the peptide and solution species. It is found that number of hydrogen bonds formed by the peptide with solution species increases in binary urea solution (relative to pure water) and this relative enhancement in hydrogen bond number reduces upon addition of TMAO. Our simulation results also suggest that, in the ternary solution, the peptide solvation layer is better mixed in terms of water and urea as compared to binary urea solution. Implications of the results for counteraction mechanism of TMAO are discussed.

Simulation of ground-water flow and solute transport in the Glen Canyon aquifer, East-Central Utah

USGS Publications Warehouse

Freethey, Geoffrey W.; Stolp, Bernard J.

2010-01-01

, simulated water levels in the injection areas increased by 50 feet and dissolved-solids concentrations increased by 100 milligrams per liter or more. These increases are accrued into aquifer storage and do not extend to the rivers during the 36-year simulation period. The amount of change in simulated discharge and solute load to the rivers is less than the resolution accuracy of the numerical simulation and is interpreted as no significant change over the considered time period.

Three-dimensional implementation of the Low Diffusion method for continuum flow simulations

NASA Astrophysics Data System (ADS)

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

2017-11-01

Concepts of a particle-based continuum method have existed for many years. The ultimate goal is to couple such a method with the Direct Simulation Monte Carlo (DSMC) in order to bridge the gap of numerical tools in the treatment of the transitional flow regime between near-equilibrium and rarefied gas flows. For this purpose, the Low Diffusion (LD) method, introduced first by Burt and Boyd, offers a promising solution. In this paper, the LD method is revisited and the implementation in a modern particle solver named PICLas is given. The modifications of the LD routines enable three-dimensional continuum flow simulations. The implementation is successfully verified through a series of test cases: simple stationary shock, oblique shock simulation and thermal Couette flow. Additionally, the capability of this method is demonstrated by the simulation of a hypersonic nitrogen flow around a 70°-blunted cone. Overall results are in very good agreement with experimental data. Finally, the scalability of PICLas using LD on a high performance cluster is presented.

The impact of low-level cloud over the eastern subtropical Pacific on the ``Double ITCZ'' in LASG FGCM-0

NASA Astrophysics Data System (ADS)

Dai, Fushan; Yu, Rucong; Zhang, Xuehong; Yu, Yongqiang; Li, Jianglong

2003-05-01

Like many other coupled models, the Flexible coupled General Circulation Model (FGCM-0) suffers from the spurious “Double ITCZ”. In order to understand the “Double ITCZ” in FGCM-0, this study first examines the low-level cloud cover and the bulk stability of the low troposphere over the eastern subtropical Pacific simulated by the National Center for Atmospheric Research (NCAR) Community Climate Model version 3 (CCM3), which is the atmosphere component model of FGCM-0. It is found that the bulk stability of the low troposphere simulated by CCM3 is very consistent with the one derived from the National Center for Environmental Prediction (NCEP) reanalysis, but the simulated low-level cloud cover is much less than that derived from the International Satellite Cloud Climatology Project (ISCCP) D2 data. Based on the regression equations between the low-level cloud cover from the ISCCP data and the bulk stability of the low troposphere derived from the NCEP reanalysis, the parameterization scheme of low-level cloud in CCM3 is modified and used in sensitivity experiments to examine the impact of low-level cloud over the eastern subtropical Pacific on the spurious “Double ITCZ” in FGCM-0. Results show that the modified scheme causes the simulated low-level cloud cover to be improved locally over the cold oceans. Increasing the low-level cloud cover off Peru not only significantly alleviates the SST warm biases in the southeastern tropical Pacific, but also causes the equatorial cold tongue to be strengthened and to extend further west. Increasing the low-level cloud fraction off California effectively reduces the SST warm biases in ITCZ north of the equator. In order to examine the feedback between the SST and low-level cloud cover off Peru, one additional sensitivity experiment is performed in which the SST over the cold ocean off Peru is restored. It shows that decreasing the SST results in similar impacts over the wide regions from the southeastern tropical

A simple and effective solution to the constrained QM/MM simulations

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki; Kambe, Hiroyuki; Morita, Akihiro

2018-04-01

It is a promising extension of the quantum mechanical/molecular mechanical (QM/MM) approach to incorporate the solvent molecules surrounding the QM solute into the QM region to ensure the adequate description of the electronic polarization of the solute. However, the solvent molecules in the QM region inevitably diffuse into the MM bulk during the QM/MM simulation. In this article, we developed a simple and efficient method, referred to as the "boundary constraint with correction (BCC)," to prevent the diffusion of the solvent water molecules by means of a constraint potential. The point of the BCC method is to compensate the error in a statistical property due to the bias potential by adding a correction term obtained through a set of QM/MM simulations. The BCC method is designed so that the effect of the bias potential completely vanishes when the QM solvent is identical with the MM solvent. Furthermore, the desirable conditions, that is, the continuities of energy and force and the conservations of energy and momentum, are fulfilled in principle. We applied the QM/MM-BCC method to a hydronium ion(H3O+) in aqueous solution to construct the radial distribution function (RDF) of the solvent around the solute. It was demonstrated that the correction term fairly compensated the error and led the RDF in good agreement with the result given by an ab initio molecular dynamics simulation.

[Effect of simulated inorganic anion leaching solution of electroplating sludge on the bioactivity of Acidithiobacillus ferrooxidans].

PubMed

Chen, Yan; Huang, Fang; Xie, Xin-Yuan

2014-04-01

An Acidithiobacillus ferrooxidans strain WZ-1 (GenBank sequence number: JQ968461) was used as the research object. The effects of Cl-, NO3-, F- and 4 kinds of simulated inorganic anions leaching solutions of electroplating sludge on the bioactivity of Fe2+ oxidation and apparent respiratory rate of WZ-1 were investigated. The results showed that Cl-, NO3(-)- didn't have any influence on the bioactivity of WZ-1 at concentrations of 5.0 g x L(-1), 1.0 g x L(-1), respectively. WZ-1 showed tolerance to high levels of Cl- and NO3- (about 10.0 g x L(-1), 5.0 g x L(-1), respectively), but it had lower tolerance to F- (25 mg x L(-1)). Different kinds of simulated inorganic anions leaching solutions of electroplating sludge had significant differences in terms of their effects on bioactivity of WZ-1 with a sequence of Cl-/NO3(-)/F(-) > or = NO3(-)/F(-) > Cl-/F(-) > Cl(-)/NO3(-).

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures.

PubMed

Cochrane, T T; Cochrane, T A

2016-01-01

To demonstrate that the authors' new "aqueous solution vs pure water" equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. The authors experimented with their new equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of "free" water molecules per unit volume of solution, "Nf," and (c) the "t" factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate Nf was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors' equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. The provisional equations formulated to calculate Nf, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of Nf using recorded relative density data at 20 °C. They were

Recoding low-level simulator data into a record of meaningful task performance: the integrated task modeling environment (ITME).

PubMed

King, Robert; Parker, Simon; Mouzakis, Kon; Fletcher, Winston; Fitzgerald, Patrick

2007-11-01

The Integrated Task Modeling Environment (ITME) is a user-friendly software tool that has been developed to automatically recode low-level data into an empirical record of meaningful task performance. The present research investigated and validated the performance of the ITME software package by conducting complex simulation missions and comparing the task analyses produced by ITME with taskanalyses produced by experienced video analysts. A very high interrater reliability (> or = .94) existed between experienced video analysts and the ITME for the task analyses produced for each mission. The mean session time:analysis time ratio was 1:24 using video analysis techniques and 1:5 using the ITME. It was concluded that the ITME produced task analyses that were as reliable as those produced by experienced video analysts, and significantly reduced the time cost associated with these analyses.

Low magnesium level

MedlinePlus

... in the body that convert or use energy ( metabolism ). When the level of magnesium in the body drops below normal, symptoms of low magnesium may develop. Common causes of low magnesium include: Alcohol use Burns that affect a large area of ...

Low-power chip-level optical interconnects based on bulk-silicon single-chip photonic transceivers

NASA Astrophysics Data System (ADS)

Kim, Gyungock; Park, Hyundai; Joo, Jiho; Jang, Ki-Seok; Kwack, Myung-Joon; Kim, Sanghoon; Kim, In Gyoo; Kim, Sun Ae; Oh, Jin Hyuk; Park, Jaegyu; Kim, Sanggi

2016-03-01

We present new scheme for chip-level photonic I/Os, based on monolithically integrated vertical photonic devices on bulk silicon, which increases the integration level of PICs to a complete photonic transceiver (TRx) including chip-level light source. A prototype of the single-chip photonic TRx based on a bulk silicon substrate demonstrated 20 Gb/s low power chip-level optical interconnects between fabricated chips, proving that this scheme can offer compact low-cost chip-level I/O solutions and have a significant impact on practical electronic-photonic integration in high performance computers (HPC), cpu-memory interface, 3D-IC, and LAN/SAN/data-center and network applications.

Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.

PubMed

Reilly, Anthony M; Briesen, Heiko

2012-01-21

The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth from solution quantitatively, as well as to obtain transition rate constants, has been studied. The dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD is, in principle, capable of following growth behavior over large supersaturation and temperature ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The temperature dependence of the rates agrees well with the expected transition state theory behavior. © 2012 American Institute of Physics

Cycle simulation of the low-temperature triple-effect absorption chiller with vapor compression unit

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

Kim, J.S.; Lee, H.

1999-07-01

The construction of a triple-effect absorption chiller machine using the lithium bromide-water solution as a working fluid is strongly limited by corrosion problems caused by the high generator temperature. In this work, three new cycles having the additional vapor compression units were suggested in order to lower the generator temperature of a triple-effect absorption chiller. Each new cycle has one compressor located at the different position which was used to elevate the pressure of the refrigerant vapor. Computer simulations were carried out in order to examine both the basic triple-effect cycle and three new cycles. All types of triple-effect absorptionmore » chiller cycles were found to be able to lower the temperature of high-temperature generator to the more favorable operation range. The COPs of three cycles calculated by considering the additional compressor works showed a small level of decrease or increase compared with that of the basic triple-effect cycle. Consequently, a low-temperature triple-effect absorption chiller can be possibly constructed by adapting one of three new cycles. A great advantage of these new cycles over the basic one is that the conventionally used lithium bromide-water solution can be successfully used as a working fluid without the danger of corrosion.« less

A low Earth orbit molecular beam space simulation facility

NASA Technical Reports Server (NTRS)

Cross, J. B.

1984-01-01

A brief synopsis of the low Earth orbit (LEO) satellite environment is presented including neutral and ionic species. Two ground based atomic and molecular beam instruments are described which are capable of simulating the interaction of spacecraft surfaces with the LEO environment and detecting the results of these interactions. The first detects mass spectrometrically low level fluxes of reactively and nonreactively surface scattered species as a function of scattering angle and velocity while the second ultrahigh velocity (UHV) molecular beam, laser induced fluorescence apparatus is capable of measuring chemiluminescence produced by either gas phase or gas-surface interactions. A number of proposed experiments are described.

Simulation of extreme reservoir level distribution with the SCHADEX method (EXTRAFLO project)

NASA Astrophysics Data System (ADS)

Paquet, Emmanuel; Penot, David; Garavaglia, Federico

2013-04-01

The standard practice for the design of dam spillways structures and gates is to consider the maximum reservoir level reached for a given hydrologic scenario. This scenario has several components: peak discharge, flood volumes on different durations, discharge gradients etc. Within a probabilistic analysis framework, several scenarios can be associated with different return times, although a reference return level (e.g. 1000 years) is often prescribed by the local regulation rules or usual practice. Using continuous simulation method for extreme flood estimation is a convenient solution to provide a great variety of hydrological scenarios to feed a hydraulic model of dam operation: flood hydrographs are explicitly simulated by a rainfall-runoff model fed by a stochastic rainfall generator. The maximum reservoir level reached will be conditioned by the scale and the dynamics of the generated hydrograph, by the filling of the reservoir prior to the flood, and by the dam gates and spillway operation during the event. The simulation of a great number of floods will allow building a probabilistic distribution of maximum reservoir levels. A design value can be chosen at a definite return level. An alternative approach is proposed here, based on the SCHADEX method for extreme flood estimation, proposed by Paquet et al. (2006, 2013). SCHADEX is a so-called "semi-continuous" stochastic simulation method in that flood events are simulated on an event basis and are superimposed on a continuous simulation of the catchment saturation hazard using rainfall-runoff modelling. The SCHADEX process works at the study time-step (e.g. daily), and the peak flow distribution is deduced from the simulated daily flow distribution by a peak-to-volume ratio. A reference hydrograph relevant for extreme floods is proposed. In the standard version of the method, both the peak-to-volume and the reference hydrograph are constant. An enhancement of this method is presented, with variable peak

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-12-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

Coupling MD Simulations and X-ray Absorption Spectroscopy to Study Ions in Solution

NASA Astrophysics Data System (ADS)

Marcos, E. Sánchez; Beret, E. C.; Martínez, J. M.; Pappalardo, R. R.; Ayala, R.; Muñoz-Páez, A.

2007-11-01

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, X-ray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the understanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr3+, Rh3+, Ir3+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br- in acetonitrile.

Molecular-level simulations of turbulence and its decay

DOE PAGES

Gallis, M. A.; Bitter, N. P.; Koehler, T. P.; ...

2017-02-08

Here, we provide the first demonstration that molecular-level methods based on gas kinetic theory and molecular chaos can simulate turbulence and its decay. The direct simulation Monte Carlo (DSMC) method, a molecular-level technique for simulating gas flows that resolves phenomena from molecular to hydrodynamic (continuum) length scales, is applied to simulate the Taylor-Green vortex flow. The DSMC simulations reproduce the Kolmogorov –5/3 law and agree well with the turbulent kinetic energy and energy dissipation rate obtained from direct numerical simulation of the Navier-Stokes equations using a spectral method. This agreement provides strong evidence that molecular-level methods for gases can bemore » used to investigate turbulent flows quantitatively.« less

SELECTIVE REMOVAL OF STRONTIUM AND CESIUM FROM SIMULATED WASTE SOLUTION WITH TITANATE ION EXCHANGERS IN A FILTER CARTRIDGE CONFIGURATION

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

Oji, L.; Martin, K.; Hobbs, D.

2011-05-26

This report describes experimental results for the selective removal of strontium and cesium from simulated waste solutions using monosodium titanate (MST) and crystalline silicotitanate (CST)-laden filter cartridges. Four types of ion exchange cartridge media (CST and MST designed by both 3M and POROX{reg_sign}) were evaluated. In these proof-of-principle tests effective uptake of both Sr-85 and Cs-137 was observed. However, the experiments were not performed long enough to determine the saturation levels or breakthrough curve for each filter cartridge. POREX{reg_sign} MST cartridges, which by design were based on co-sintering of the active titanates with polyethylene particles, seem to perform as wellmore » as the 3M-designed MST cartridges (impregnated filter membrane design) in the uptake of strontium. At low salt simulant conditions (0.29 M Na{sup +}), the instantaneous decontamination factor (D{sub F}) for Sr-85 with the 3M-design MST cartridge measured 26, representing the removal of 96% of the Sr-85. On the other hand, the Sr-85 instantaneous D{sub F} with the POREX{reg_sign} design MST cartridge measured 40 or 98% removal of the Sr-85. Strontium removal with the 3M-design MST and CST cartridges placed in series filter arrangement produced an instantaneous decontamination factor of 41 or 97.6% removal compared to an instantaneous decontamination factor of 368 or 99.7% removal of the strontium with the POREX{reg_sign} MST and CST cartridge design placed in series. At high salt simulant conditions (5.6 M Na{sup +}), strontium removal with 3M-designed MST cartridge only and with 3M-designed MST and CST cartridges operated in a series configuration were identical. The instantaneous decontamination factor and the strontium removal efficiency, under the above configuration, averaged 8.6 and 88%, respectively. There were no POREX{reg_sign} cartridge experiments using the higher ionic strength simulant solution. At low salt simulant conditions, the uptake of Cs

Kt/Vurea and Nonurea Small Solute Levels in the Hemodialysis Study

PubMed Central

Sirich, Tammy L.; Fong, Kara D.; Plummer, Natalie S.; Shafi, Tariq; Hwang, Seungyoung; Banerjee, Tanushree; Zhu, Yunnuo; Powe, Neil R.; Hai, Xin; Hostetter, Thomas H.

2016-01-01

The Hemodialysis (HEMO) Study showed that high-dose hemodialysis providing a single-pool Kt/Vurea of 1.71 provided no benefit over a standard treatment providing a single-pool Kt/Vurea of 1.32. Here, we assessed whether the high-dose treatment used lowered plasma levels of small uremic solutes other than urea. Measurements made ≥3 months after randomization in 1281 patients in the HEMO Study showed a range in the effect of high-dose treatment compared with that of standard treatment: from no reduction in the level of p-cresol sulfate or asymmetric dimethylarginine to significant reductions in the levels of trimethylamine oxide (−9%; 95% confidence interval [95% CI], −2% to −15%), indoxyl sulfate (−11%; 95% CI, −6% to −15%), and methylguanidine (−22%; 95% CI, −18% to −27%). Levels of three other small solutes also decreased slightly; the level of urea decreased 9%. All-cause mortality did not significantly relate to the level of any of the solutes measured. Modeling indicated that the intermittency of treatment along with the presence of nondialytic clearance and/or increased solute production accounted for the limited reduction in solute levels with the higher Kt/Vurea. In conclusion, failure to achieve greater reductions in solute levels may explain the failure of high Kt/Vurea treatment to improve outcomes in the HEMO Study. Furthermore, levels of the nonurea solutes varied widely among patients in the HEMO Study, and achieved Kt/Vurea accounted for very little of this variation. These results further suggest that an index only on the basis of urea does not provide a sufficient measure of dialysis adequacy. PMID:27026365

Molecular Dynamics Simulation Studies of Caffeine Aggregation in Aqueous Solution

PubMed Central

Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E.; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W.

2011-01-01

Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly-developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions. PMID:21812485

Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.

PubMed

Tavagnacco, Letizia; Schnupf, Udo; Mason, Philip E; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W

2011-09-22

Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions.

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations

PubMed Central

Ahlstrom, Logan S.; Vorontsov, Ivan I.; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations. PMID:28107510

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations.

PubMed

Ahlstrom, Logan S; Vorontsov, Ivan I; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations.

Primitive chain network simulations for entangled DNA solutions

NASA Astrophysics Data System (ADS)

Masubuchi, Yuichi; Furuichi, Kenji; Horio, Kazushi; Uneyama, Takashi; Watanabe, Hiroshi; Ianniruberto, Giovanni; Greco, Francesco; Marrucci, Giuseppe

2009-09-01

Molecular theories for polymer rheology are based on conformational dynamics of the polymeric chain. Hence, measurements directly related to molecular conformations appear more appealing than indirect ones obtained from rheology. In this study, primitive chain network simulations are compared to experimental data of entangled DNA solutions [Teixeira et al., Macromolecules 40, 2461 (2007)]. In addition to rheological comparisons of both linear and nonlinear viscoelasticities, a molecular extension measure obtained by Teixeira et al. through fluorescent microscopy is compared to simulations, in terms of both averages and distributions. The influence of flow on conformational distributions has never been simulated for the case of entangled polymers, and how DNA molecular individualism extends to the entangled regime is not known. The linear viscoelastic response and the viscosity growth curve in the nonlinear regime are found in good agreement with data for various DNA concentrations. Conversely, the molecular extension measure shows significant departures, even under equilibrium conditions. The reason for such discrepancies remains unknown.

Challenges and solutions for realistic room simulation

NASA Astrophysics Data System (ADS)

Begault, Durand R.

2002-05-01

Virtual room acoustic simulation (auralization) techniques have traditionally focused on answering questions related to speech intelligibility or musical quality, typically in large volumetric spaces. More recently, auralization techniques have been found to be important for the externalization of headphone-reproduced virtual acoustic images. Although externalization can be accomplished using a minimal simulation, data indicate that realistic auralizations need to be responsive to head motion cues for accurate localization. Computational demands increase when providing for the simulation of coupled spaces, small rooms lacking meaningful reverberant decays, or reflective surfaces in outdoor environments. Auditory threshold data for both early reflections and late reverberant energy levels indicate that much of the information captured in acoustical measurements is inaudible, minimizing the intensive computational requirements of real-time auralization systems. Results are presented for early reflection thresholds as a function of azimuth angle, arrival time, and sound-source type, and reverberation thresholds as a function of reverberation time and level within 250-Hz-2-kHz octave bands. Good agreement is found between data obtained in virtual room simulations and those obtained in real rooms, allowing a strategy for minimizing computational requirements of real-time auralization systems.

Investigation of Mechanical Properties and Fracture Simulation of Solution-Treated AA 5754

NASA Astrophysics Data System (ADS)

Kumar, Pankaj; Singh, Akhilendra

2017-10-01

In this work, mechanical properties and fracture toughness of as-received and solution-treated aluminum alloy 5754 (AA 5754) are experimentally evaluated. Solution heat treatment of the alloy is performed at 530 °C for 2 h, and then, quenching is done in water. Yield strength, ultimate tensile strength, impact toughness, hardness, fatigue life, brittle fracture toughness (K_{Ic} ) and ductile fracture toughness (J_{Ic} ) are evaluated for as-received and solution-treated alloy. Extended finite element method has been used for the simulation of tensile and fracture behavior of material. Heaviside function and asymptotic crack tip enrichment functions are used for modelling of the crack in the geometry. Ramberg-Osgood material model coupled with fracture energy is used to simulate the crack propagation. Fracture surfaces obtained from various mechanical tests are characterized by scanning electron microscopy.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

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

Cochrane, T. T., E-mail: agteca@hotmail.com; Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz

Purpose: To demonstrate that the authors’ new “aqueous solution vs pure water” equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. Methods: The authors experimented with their newmore » equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of “free” water molecules per unit volume of solution, “N{sub f},” and (c) the “t” factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate N{sub f} was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors’ equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. Results: The provisional equations formulated to calculate N{sub f}, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of

CFD simulation of the combustion process of the low-emission vortex boiler

NASA Astrophysics Data System (ADS)

Chernov, A. A.; Maryandyshev, P. A.; Pankratov, E. V.; Lubov, V. K.

2017-11-01

Domestic heat and power engineering needs means and methods for optimizing the existing boiler plants in order to increase their technical, economic and environmental work. The development of modern computer technology, methods of numerical modeling and specialized software greatly facilitates the solution of many emerging problems. CFD simulation allows to obtaine precise results of thermochemical and aerodynamic processes taking place in the furnace of boilers in order to optimize their operation modes and develop directions for their modernization. The paper presents the results of simulation of the combustion process of a low-emission vortex coal boiler of the model E-220/100 using the software package Ansys Fluent. A hexahedral grid with a number of 2 million cells was constructed for the chosen boiler model. A stationary problem with a two-phase flow was solved. The gaseous components are air, combustion products and volatile substances. The solid phase is coal particles at different burnup stages. The Euler-Lagrange approach was taken as a basis. Calculation of the coal particles trajectories was carried out using the Discrete Phase Model which distribution of the size particle of coal dust was accounted for using the Rosin-Rammler equation. Partially Premixed combustion model was used as the combustion model which take into account elemental composition of the fuel and heat analysis. To take turbulence into account, a two-parameter k-ε model with a standard wall function was chosen. Heat transfer by radiation was calculated using the P1-approximation of the method of spherical harmonics. The system of spatial equations was numerically solved by the control volume method using the SIMPLE algorithm of Patankar and Spaulding. Comparison of data obtained during the industrial-operational tests of low-emission vortex boilers with the results of mathematical modeling showed acceptable convergence of the tasks of this level, which confirms the adequacy of the

Computer simulation of solutions of polyharmonic equations in plane domain

NASA Astrophysics Data System (ADS)

Kazakova, A. O.

2018-05-01

A systematic study of plane problems of the theory of polyharmonic functions is presented. A method of reducing boundary problems for polyharmonic functions to the system of integral equations on the boundary of the domain is given and a numerical algorithm for simulation of solutions of this system is suggested. Particular attention is paid to the numerical solution of the main tasks when the values of the function and its derivatives are given. Test examples are considered that confirm the effectiveness and accuracy of the suggested algorithm.

EnergySolution's Clive Disposal Facility Operational Research Model - 13475

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

Nissley, Paul; Berry, Joanne

2013-07-01

EnergySolutions owns and operates a licensed, commercial low-level radioactive waste disposal facility located in Clive, Utah. The Clive site receives low-level radioactive waste from various locations within the United States via bulk truck, containerised truck, enclosed truck, bulk rail-cars, rail boxcars, and rail inter-modals. Waste packages are unloaded, characterized, processed, and disposed of at the Clive site. Examples of low-level radioactive waste arriving at Clive include, but are not limited to, contaminated soil/debris, spent nuclear power plant components, and medical waste. Generators of low-level radioactive waste typically include nuclear power plants, hospitals, national laboratories, and various United States government operatedmore » waste sites. Over the past few years, poor economic conditions have significantly reduced the number of shipments to Clive. With less revenue coming in from processing shipments, Clive needed to keep its expenses down if it was going to maintain past levels of profitability. The Operational Research group of EnergySolutions were asked to develop a simulation model to help identify any improvement opportunities that would increase overall operating efficiency and reduce costs at the Clive Facility. The Clive operations research model simulates the receipt, movement, and processing requirements of shipments arriving at the facility. The model includes shipment schedules, processing times of various waste types, labor requirements, shift schedules, and site equipment availability. The Clive operations research model has been developed using the WITNESS{sup TM} process simulation software, which is developed by the Lanner Group. The major goals of this project were to: - identify processing bottlenecks that could reduce the turnaround time from shipment arrival to disposal; - evaluate the use (or idle time) of labor and equipment; - project future operational requirements under different forecasted scenarios. By

Synergistic interactions between an upper-level jet streak and diabatic processes that influence the development of a low-level jet and a secondary coastal cyclone

NASA Technical Reports Server (NTRS)

Uccellini, Louis W.; Petersen, Ralph A.; Kocin, Paul J.; Brill, Keith F.; Tuccillo, James J.

1987-01-01

A series of numerical simulations of the February 1979 Presidents Day cyclone is presented. The development of the low-level jet (LLJ) associated with the cyclone is described, and the mesoscale numerical model, initial analyses, and experimental design used in the study are discussed. Four numerical simulations are discussed and compared, including an adiabatic simulation that isolates the development of upper-level divergence along the axis of a subtropical jet streak and three other simulations that reveal the contributions of sensible and latent heat release in modifying lower-tropospheric wind fields and reducing the sea-level pressure. The formation of the LLJ is described through an evaluation of trajectories derived from the various model simulations. The effect of the LLJ on secondary cyclogenesis along the East Coast is described.

Numerical Simulation of Rolling-Airframes Using a Multi-Level Cartesian Method

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Berger, Marsha J.; Kwak, Dochan (Technical Monitor)

2002-01-01

A supersonic rolling missile with two synchronous canard control surfaces is analyzed using an automated, inviscid, Cartesian method. Sequential-static and time-dependent dynamic simulations of the complete motion are computed for canard dither schedules for level flight, pitch, and yaw maneuver. The dynamic simulations are compared directly against both high-resolution viscous simulations and relevant experimental data, and are also utilized to compute dynamic stability derivatives. The results show that both the body roll rate and canard dither motion influence the roll-averaged forces and moments on the body. At the relatively, low roll rates analyzed in the current work these dynamic effects are modest, however the dynamic computations are effective in predicting the dynamic stability derivatives which can be significant for highly-maneuverable missiles.

Solute Dynamics In Liquid Systems: Experiments and Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Rumble, Christopher A.

dependent on both solvation dynamics and solvent polarity. Using acetonitrile/propylene carbonate mixtures, which have nearly identical polarity but have solvation times that vary over an order of magnitude, we were able to demonstrate that fast solvation dynamics introduces a barrier to the reaction and slows down the proton transfer rate. In Chapter 6 the intramolecular electron transfer reaction of 9-(4-biphenyl)-10-methylacridinium (BPAc+) is studied in mixtures of an ionic liquid and acetonitrile. Using KGE and picosecond time-correlated single photon counting measurements we show that the BPAc+ electron transfer rate is highly correlated with the mixture solvation time, consistent with rates observed in conventional solvents. Finally, Chapters 7 and 8 are an exploration of solute rotational dynamics in ionic liquids (ILs). Solute rotations in these unique solvents have been shown to be non-diffusive and poorly predicted by hydrodynamic theories of friction. We set out to explore the mechanisms of solute rotation in ILs using a combination of experimental methods and molecular dynamics (MD) simulations. In Chapter 7 the rotational dynamics of benzene and the IL cation 1- ethyl-3-methylimidizolium are studied using a combination of 2H longitudinal spin relaxation (T1) measurements and MD simulations. Using the simulations for guidance, we were able to interpret T1 measurements outside of the extreme narrowing limit. After the realism of the simulations was validated, they were then used to show that benzene exhibits markedly different dynamics for 'spinning' about the C6 symmetry axis and 'tumbling' (rotation of the C6 axis), and that large amplitude jump motions and orientational caging are prominent features of benzene's rotations in ILs. Chapter 8 extends the benzene work to examine the effect of molecular size and charge distribution on solute rotational dynamics in ILs. Combining fluorescence anisotropy and T1 relaxation measurements with MD simulations of a

Verification assessment of piston boundary conditions for Lagrangian simulation of compressible flow similarity solutions

DOE PAGES

Ramsey, Scott D.; Ivancic, Philip R.; Lilieholm, Jennifer F.

2015-12-10

This work is concerned with the use of similarity solutions of the compressible flow equations as benchmarks or verification test problems for finite-volume compressible flow simulation software. In practice, this effort can be complicated by the infinite spatial/temporal extent of many candidate solutions or “test problems.” Methods can be devised with the intention of ameliorating this inconsistency with the finite nature of computational simulation; the exact strategy will depend on the code and problem archetypes under investigation. For example, self-similar shock wave propagation can be represented in Lagrangian compressible flow simulations as rigid boundary-driven flow, even if no such “piston”more » is present in the counterpart mathematical similarity solution. The purpose of this work is to investigate in detail the methodology of representing self-similar shock wave propagation as a piston-driven flow in the context of various test problems featuring simple closed-form solutions of infinite spatial/temporal extent. The closed-form solutions allow for the derivation of similarly closed-form piston boundary conditions (BCs) for use in Lagrangian compressible flow solvers. Finally, the consequences of utilizing these BCs (as opposed to directly initializing the self-similar solution in a computational spatial grid) are investigated in terms of common code verification analysis metrics (e.g., shock strength/position errors and global convergence rates).« less

Verification assessment of piston boundary conditions for Lagrangian simulation of compressible flow similarity solutions

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

Ramsey, Scott D.; Ivancic, Philip R.; Lilieholm, Jennifer F.

This work is concerned with the use of similarity solutions of the compressible flow equations as benchmarks or verification test problems for finite-volume compressible flow simulation software. In practice, this effort can be complicated by the infinite spatial/temporal extent of many candidate solutions or “test problems.” Methods can be devised with the intention of ameliorating this inconsistency with the finite nature of computational simulation; the exact strategy will depend on the code and problem archetypes under investigation. For example, self-similar shock wave propagation can be represented in Lagrangian compressible flow simulations as rigid boundary-driven flow, even if no such “piston”more » is present in the counterpart mathematical similarity solution. The purpose of this work is to investigate in detail the methodology of representing self-similar shock wave propagation as a piston-driven flow in the context of various test problems featuring simple closed-form solutions of infinite spatial/temporal extent. The closed-form solutions allow for the derivation of similarly closed-form piston boundary conditions (BCs) for use in Lagrangian compressible flow solvers. Finally, the consequences of utilizing these BCs (as opposed to directly initializing the self-similar solution in a computational spatial grid) are investigated in terms of common code verification analysis metrics (e.g., shock strength/position errors and global convergence rates).« less

Dual Function Behavior of Carbon Fiber-Reinforced Polymer in Simulated Pore Solution.

PubMed

Zhu, Ji-Hua; Guo, Guanping; Wei, Liangliang; Zhu, Miaochang; Chen, Xianchuan

2016-02-06

The mechanical and electrochemical performance of carbon fiber-reinforced polymer (CFRP) were investigated regarding a novel improvement in the load-carrying capacity and durability of reinforced concrete structures by adopting CFRP as both a structural strengthener and an anode of the impressed current cathodic protection (ICCP) system. The mechanical and anode performance of CFRP were investigated in an aqueous pore solution in which the electrolytes were available to the anode in a cured concrete structure. Accelerated polarization tests were designed with different test durations and various levels of applied currents in accordance with the international standard. The CFRP specimens were mechanically characterized after polarization. The measured feeding voltage and potential during the test period indicates CFRP have stable anode performance in a simulated pore solution. Two failure modes were observed through tensile testing. The tensile properties of the post-polarization CFRP specimens declined with an increased charge density. The CFRP demonstrated success as a structural strengthener and ICCP anode. We propose a mathematic model predicting the tensile strengths of CFRP with varied impressed charge densities.

Dual Function Behavior of Carbon Fiber-Reinforced Polymer in Simulated Pore Solution

PubMed Central

Zhu, Ji-Hua; Guo, Guanping; Wei, Liangliang; Zhu, Miaochang; Chen, Xianchuan

2016-01-01

The mechanical and electrochemical performance of carbon fiber-reinforced polymer (CFRP) were investigated regarding a novel improvement in the load-carrying capacity and durability of reinforced concrete structures by adopting CFRP as both a structural strengthener and an anode of the impressed current cathodic protection (ICCP) system. The mechanical and anode performance of CFRP were investigated in an aqueous pore solution in which the electrolytes were available to the anode in a cured concrete structure. Accelerated polarization tests were designed with different test durations and various levels of applied currents in accordance with the international standard. The CFRP specimens were mechanically characterized after polarization. The measured feeding voltage and potential during the test period indicates CFRP have stable anode performance in a simulated pore solution. Two failure modes were observed through tensile testing. The tensile properties of the post-polarization CFRP specimens declined with an increased charge density. The CFRP demonstrated success as a structural strengthener and ICCP anode. We propose a mathematic model predicting the tensile strengths of CFRP with varied impressed charge densities. PMID:28787900

Higher-level simulations of turbulent flows

NASA Technical Reports Server (NTRS)

Ferziger, J. H.

1981-01-01

The fundamentals of large eddy simulation are considered and the approaches to it are compared. Subgrid scale models and the development of models for the Reynolds-averaged equations are discussed as well as the use of full simulation in testing these models. Numerical methods used in simulating large eddies, the simulation of homogeneous flows, and results from full and large scale eddy simulations of such flows are examined. Free shear flows are considered with emphasis on the mixing layer and wake simulation. Wall-bounded flow (channel flow) and recent work on the boundary layer are also discussed. Applications of large eddy simulation and full simulation in meteorological and environmental contexts are included along with a look at the direction in which work is proceeding and what can be expected from higher-level simulation in the future.

Session 35 - Panel: Remaining US Disposition Issues for Orphan or Small Volume Low Level and Low Level Mixed Waste Streams

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

Blauvelt, Richard; Small, Ken; Gelles, Christine

2006-07-01

Faced with closure schedules as a driving force, significant progress has been made during the last 2 years on the disposition of DOE mixed waste streams thought previously to be problematic. Generators, the Department of Energy and commercial vendors have combined to develop unique disposition paths for former orphan streams. Recent successes and remaining issues will be discussed. The session will also provide an opportunity for Federal agencies to share lessons learned on low- level and mixed low-level waste challenges and identify opportunities for future collaboration. This panel discussion was organized by PAC member Dick Blauvelt, Navarro Research and Engineeringmore » Inc who served as co-chair along with Dave Eaton from INL. In addition, George Antonucci, Duratek Barnwell and Rich Conley, AFSC were invited members of the audience, prepared to contribute the Barnwell and DOD perspective to the issues as needed. Mr. Small provide information regarding the five year 20K M3 window of opportunity at the Nevada Test Site for DOE contractors to dispose of mixed waste that cannot be received at the Energy Solutions (Envirocare) site in Utah because of activity levels. He provided a summary of the waste acceptance criteria and the process sites must follow to be certified to ship. When the volume limit or time limit is met, the site will undergo a RCRA closure. Ms. Gelles summarized the status of the orphan issues, commercial options and the impact of the EM reorganization on her program. She also announced that there would be a follow-on meeting in 2006 to the very successful St. Louis meeting of last year. It will probably take place in Chicago in July. Details to be announced. Mr. McKenney discussed progress made at the Hanford Reservation regarding disposal of their mixed waste inventory. The news is good for the Hanford site but not good for the rest of the DOE complex since shipment for out of state of both low level and low level mixed waste will continue

Growth of plants in solution culture containing low levels of chromium. [Tomato, lettuce, duckweed

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

Huffman, E.W.D. Jr.; Allaway, W.H.

1973-01-01

Chromium was not required for normal growth of romaine lettuce (Lactuca sativa L. subsp. longifolia), tomato (Lycopersicon esculentum Mill.), wheat (Triticum aestivum L.), or bean (Phaseolus vulgaris L.) in solution culture containing 3.8 X 10/sup -4/ ..mu..M Cr. Plants grown on this purified nutrient solution contained an average of 22 ng Cr/g dry weight. Duckweed (Lemna sp.) grew and reproduced normally on a dilute nutrient solution containing 3.8 X 20/sup -5/ ..mu..M Cr.

Heat-induced gelation of myosin in a low ionic strength solution containing L-histidine.

PubMed

Hayakawa, T; Yoshida, Y; Yasui, M; Ito, T; Iwasaki, T; Wakamatsu, J; Hattori, A; Nishimura, T

2012-01-01

Binding properties are important for meat products and are substantially derived from the heat-induced gelation of myosin. We have shown that myosin is solubilized in a low ionic strength solution containing L-histidine. To clarify its processing characteristics, we investigated properties and structures of heat-induced gels of myosin solubilized in a low ionic strength solution containing L-histidine. Myosin in a low ionic strength solution formed transparent gels at 40-50°C, while myosin in a high ionic strength solution formed opaque gels at 60-70°C. The gel of myosin in a low ionic strength solution with L-histidine showed a fine network consisting of thin strands and its viscosity was lower than that of myosin in a high ionic strength solution at 40-50°C. The rheological properties of heat-induced gels of myosin at low ionic strength are different from those at high ionic strength. This difference might be caused by structural changes in the rod region of myosin in a low ionic strength solution containing L-histidine. Copyright © 2011 Elsevier Ltd. All rights reserved.

Noise levels from a model turbofan engine with simulated noise control measures applied

NASA Technical Reports Server (NTRS)

Hall, David G.; Woodward, Richard P.

1993-01-01

A study of estimated full-scale noise levels based on measured levels from the Advanced Ducted Propeller (ADP) sub-scale model is presented. Testing of this model was performed in the NASA Lewis Low Speed Anechoic Wind Tunnel at a simulated takeoff condition of Mach 0.2. Effective Perceived Noise Level (EPNL) estimates for the baseline configuration are documented, and also used as the control case in a study of the potential benefits of two categories of noise control. The effect of active noise control is evaluated by artificially removing various rotor-stator interaction tones. Passive noise control is simulated by applying a notch filter to the wind tunnel data. Cases with both techniques are included to evaluate hybrid active-passive noise control. The results for EPNL values are approximate because the original source data was limited in bandwidth and in sideline angular coverage. The main emphasis is on comparisons between the baseline and configurations with simulated noise control measures.

Low Tech Solutions: A Place To Begin.

ERIC Educational Resources Information Center

Ensign, Arselia S., Ed.

1992-01-01

This guide presents low tech solutions that have worked for some people with disabilities or their parents. Twenty-one ideas are offered to give children with physical disabilities more opportunities for play and art. Examples include recycling stuffed animals into puppets, punching a hole in top of playing cards to accommodate a mouth stick, and…

Space-planning and structural solutions of low-rise buildings: Optimal selection methods

NASA Astrophysics Data System (ADS)

Gusakova, Natalya; Minaev, Nikolay; Filushina, Kristina; Dobrynina, Olga; Gusakov, Alexander

2017-11-01

The present study is devoted to elaboration of methodology used to select appropriately the space-planning and structural solutions in low-rise buildings. Objective of the study is working out the system of criteria influencing the selection of space-planning and structural solutions which are most suitable for low-rise buildings and structures. Application of the defined criteria in practice aim to enhance the efficiency of capital investments, energy and resource saving, create comfortable conditions for the population considering climatic zoning of the construction site. Developments of the project can be applied while implementing investment-construction projects of low-rise housing at different kinds of territories based on the local building materials. The system of criteria influencing the optimal selection of space-planning and structural solutions of low-rise buildings has been developed. Methodological basis has been also elaborated to assess optimal selection of space-planning and structural solutions of low-rise buildings satisfying the requirements of energy-efficiency, comfort and safety, and economical efficiency. Elaborated methodology enables to intensify the processes of low-rise construction development for different types of territories taking into account climatic zoning of the construction site. Stimulation of low-rise construction processes should be based on the system of approaches which are scientifically justified; thus it allows enhancing energy efficiency, comfort, safety and economical effectiveness of low-rise buildings.

Effects of low-molecular-weight organic acids on the acute lethality, accumulation, and enzyme activity of cadmium in Eisenia fetida in a simulated soil solution.

PubMed

Liu, Hai-Long; Wang, Yu-Jun; Xuan, Liang; Dang, Fei; Zhou, Dong-Mei

2017-04-01

In the present study, the effects of low-molecular-weight organic acids (LMWOAs) on the toxicity of cadmium (Cd) to Eisenia fetida were investigated in a simulated soil solution. The LMWOAs protected E. fetida from Cd toxicity, as indicated by the increased median lethal concentration (LC50) values and the increased activity of superoxide dismutase. In addition, Cd concentrations in E. fetida decreased dramatically in the presence of LMWOAs. These results were likely because of the complexation between Cd and LMWOAs, which decreased the bioavailability and consequential toxicity of Cd to E. fetida. Notably, LMWOAs reduced Cd toxicity in decreasing order (ethylenediamine tetraacetic acid [EDTA] > citric acid > oxalic acid > malic acid > acetic acid), which was consistent with the decreasing complexation constants between LMWOAs and Cd. These results advance our understanding of the interactions between Cd and LMWOAs in soil. Environ Toxicol Chem 2017;36:1005-1011. © 2016 SETAC. © 2016 SETAC.

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.

PubMed

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y; Schwegler, Eric

2016-10-21

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. Such simulations are often performed at elevated temperatures to artificially "correct" for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. To address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na + , K + , and Cl - ions. We show that simulations at 390-400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. Our results suggest that an elevated temperature around 390-400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.

Aggregation in concentrated protein solutions: Insights from rheology, neutron scattering and molecular simulations

NASA Astrophysics Data System (ADS)

Castellanos, Maria Monica

Aggregation of therapeutic proteins is currently one of the major challenges in the bio-pharmaceutical industry, because aggregates could induce immunogenic responses and compromise the quality of the product. Current scientific efforts, both in industry and academia, are focused on developing rational approaches to screen different drug candidates and predict their stability under different conditions. Moreover, aggregation is promoted in highly concentrated protein solutions, which are typically required for subcutaneous injection. In order to gain further understanding about the mechanisms that lead to aggregation, an approach that combined rheology, neutron scattering, and molecular simulations was undertaken. Two model systems were studied in this work: Bovine Serum Albumin in surfactant-free Phosphate Buffered Saline at pH = 7.4 at concentrations from 11 mg/mL up to ˜519 mg/mL, and a monoclonal antibody in 20 mM Histidine/Histidine Hydrochloride at pH = 6.0 with 60 mg/mL trehalose and 0.2 mg/mL polysorbate-80 at concentrations from 53 mg/mL up to ˜220 mg/mL. The antibody used here has three mutations in the CH2 domain, which result in lower stability upon incubation at 40 °C with respect to the wild-type protein, based on size-exclusion chromatography assays. This temperature is below 49 °C, where unfolding of the least stable, CH2 domain occurs, according to differential scanning calorimetry. This dissertation focuses on identifying the role of aggregation on the viscosity of protein solutions. The protein solutions of this work show an increase in the low shear viscosity in the absence of surfactants, because proteins adsorb at the air/water interface forming a viscoelastic film that affects the measured rheology. Stable surfactant-laden protein solutions behave as simple Newtonian fluids. However, the surfactant-laden antibody solution also shows an increase in the low shear viscosity from bulk aggregation, after prolonged incubation at 40 °C. Small

Interannual Sea Level Variations in the Tropical Indian Ocean from Geosat and Shallow Water Simulations

NASA Technical Reports Server (NTRS)

Perigaud, Claire; Delecluse, Pascale

1993-01-01

Sea level variations of the Indian Ocean north of 20 deg S are analyzed from Geosat satellite altimeter data over April 1985-September 1989. These variations are compared and interpreted with numerical simulations derived from a reduced gravity model forced by FSU observed winds over the same period. After decomposition into complex empirical orthogonal functions, the low-frequency anomalies are described by the first two modes for observations as well as for simulations. The sums of the two modes contain 34% and 40% of the observed and simulated variances, respectively. Averaged over the basin, the observed and simulated sea level changes are correlated by 0.92 over 1985-1988. The strongest change happens during the El Ninio 1986-1987: between winter 1986 and summer 1987 the basin-averaged sea level rises by approx. 1 cm. These low-frequency variations can partly be explained by changes in the Sverdrup circulation. The southern tropical Indian Ocean between 1O deg and 20 deg S is the domain where those changes are strongest: the averaged sea level rises by approx. 4.5 cm between winter 1986 and winter 1987. There, the signal propagates southwestward across the basin at a speed similar to free Rossby waves. Sensitivity of observed anomalies is examined over 1987-1988, with different orbit ephemeris, tropospheric corrections, and error reduction processes. The uncertainty of the basin-averaged sea level estimates is mostly due to the way the orbit error is reduced and reaches approx. 1 cm. Nonetheless, spatial correlation is good between the various observations and better than between observations and simulations. Sensitivity of simulated anomalies to the wind uncertainty, examined with Former Soviet Union (FSU) and European Center for Medium-Range Weather Forecasting (ECMWF) forcings over 1985-1988, shows that the variance of the simulations driven by ECMWF is 52% smaller, as FSU winds are stronger than ECMWF. Results show that the wind strength also affects the

A new low voltage level-shifted FVF current mirror with enhanced bandwidth and output resistance

NASA Astrophysics Data System (ADS)

Aggarwal, Bhawna; Gupta, Maneesha; Gupta, Anil Kumar; Sangal, Ankur

2016-10-01

This paper proposes a new high-performance level-shifted flipped voltage follower (LSFVF) based low-voltage current mirror (CM). The proposed CM utilises the low-supply voltage and low-input resistance characteristics of a flipped voltage follower (FVF) CM. In the proposed CM, level-shifting configuration is used to obtain a wide operating current range and resistive compensation technique is employed to increase the operating bandwidth. The peaking in frequency response is reduced by using an additional large MOSFET. Moreover, a very high output resistance (in GΩ range) along with low-current transfer error is achieved through super-cascode configuration for a wide current range (0-440 µA). Small signal analysis is carried out to show the improvements achieved at each step. The proposed CM is simulated by Mentor Graphics Eldospice in TSMC 0.18 µm CMOS, BSIM3 and Level 53 technology. In the proposed CM, a bandwidth of 6.1799 GHz, 1% settling time of 0.719 ns, input and output resistances of 21.43 Ω and 1.14 GΩ, respectively, are obtained with a single supply voltage of 1 V. The layout of the proposed CM has been designed and post-layout simulation results have been shown. The post-layout simulation results for Monte Carlo and temperature analysis have also been included to show the reliability of the CM against the variations in process parameters and temperature changes.

Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study

PubMed Central

Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W.

2012-01-01

Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 molal solution of α-D-glucopyranose, at a caffeine concentration of 0.083 molal; a single caffeine in a 3 molal solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 molal solution of sucrose (table sugar). Parallel Nuclear Magnetic Resonance titration experiments were carried out on the same solutions under similar conditions. Consistent with previous thermodynamic experiments, the sugars were found to have an affinity for the caffeine molecules in both the simulations and experiments, and that the binding in these complexes occurs by face-to-face stacking of the hydrophobic triad of protons of the pyranose rings against the caffeine face, rather than by hydrogen bonding. For the disaccharide, the binding occurs via stacking of the glucose ring against the caffeine, with a lesser affinity for the fructose observed. These findings are consistent with the association being driven by hydrophobic hydration, and are similar to the previously observed binding of glucose rings to various other planar molecules, including indole, serotonin, and phenol. PMID:22897449

Caffeine and sugars interact in aqueous solutions: a simulation and NMR study.

PubMed

Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W

2012-09-27

Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 m solution of α-D-glucopyranose, at a caffeine concentration of 0.083 m, a single caffeine in a 3 m solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 m solution of sucrose (table sugar). Parallel nuclear magnetic resonance titration experiments were carried out on the same solutions under similar conditions. Consistent with previous thermodynamic experiments, the sugars were found to have an affinity for the caffeine molecules in both the simulations and experiments, and the binding in these complexes occurs by face-to-face stacking of the hydrophobic triad of protons of the pyranose rings against the caffeine face, rather than by hydrogen bonding. For the disaccharide, the binding occurs via stacking of the glucose ring against the caffeine, with a lesser affinity for the fructose observed. These findings are consistent with the association being driven by hydrophobic hydration and are similar to the previously observed binding of glucose rings to various other planar molecules, including indole, serotonin, and phenol.

LUXSim: A component-centric approach to low-background simulations

DOE PAGES

Akerib, D. S.; Bai, X.; Bedikian, S.; ...

2012-02-13

Geant4 has been used throughout the nuclear and high-energy physics community to simulate energy depositions in various detectors and materials. These simulations have mostly been run with a source beam outside the detector. In the case of low-background physics, however, a primary concern is the effect on the detector from radioactivity inherent in the detector parts themselves. From this standpoint, there is no single source or beam, but rather a collection of sources with potentially complicated spatial extent. LUXSim is a simulation framework used by the LUX collaboration that takes a component-centric approach to event generation and recording. A newmore » set of classes allows for multiple radioactive sources to be set within any number of components at run time, with the entire collection of sources handled within a single simulation run. Various levels of information can also be recorded from the individual components, with these record levels also being set at runtime. This flexibility in both source generation and information recording is possible without the need to recompile, reducing the complexity of code management and the proliferation of versions. Within the code itself, casting geometry objects within this new set of classes rather than as the default Geant4 classes automatically extends this flexibility to every individual component. No additional work is required on the part of the developer, reducing development time and increasing confidence in the results. Here, we describe the guiding principles behind LUXSim, detail some of its unique classes and methods, and give examples of usage.« less

Why is the Groundwater Level Rising? A Case Study Using HARTT to Simulate Groundwater Level Dynamic.

PubMed

Yihdego, Yohannes; Danis, Cara; Paffard, Andrew

2017-12-01

  Groundwater from a shallow unconfined aquifer at a site in coastal New South Wales has been causing recent water logging issues. A trend of rising groundwater level has been anecdotally observed over the last 10 years. It was not clear whether the changes in groundwater levels were solely natural variations within the groundwater system or whether human interference was driving the level up. Time series topographic images revealed significant surrounding land use changes and human modification to the environment of the groundwater catchment. A statistical model utilising HARTT (multiple linear regression hydrograph analysis method) simulated the groundwater level dynamics at five key monitoring locations and successfully showed a trend of rising groundwater level. Utilising hydrogeological input from field investigations, the model successfully simulated the rise in the water table over time to the present day levels, whilst taking into consideration rainfall and land changes. The underlying geological/land conditions were found to be just as significant as the impact of climate variation. The correlation coefficient for the monitoring bores (MB), excluding MB4, show that the groundwater level fluctuation can be explained by the climate variable (rainfall) with the lag time between the atypical rainfall and groundwater level ranging from 4 to 7 months. The low R2 value for MB4 indicates that there are factors missing in the model which are primarily related to human interference. The elevated groundwater levels in the affected area are the result of long term cumulative land use changes, instigated by humans, which have directly resulted in detrimental changes to the groundwater aquifer properties.

Exploration of DGVM Parameter Solution Space Using Simulated Annealing: Implications for Forecast Uncertainties

NASA Astrophysics Data System (ADS)

Wells, J. R.; Kim, J. B.

2011-12-01

Parameters in dynamic global vegetation models (DGVMs) are thought to be weakly constrained and can be a significant source of errors and uncertainties. DGVMs use between 5 and 26 plant functional types (PFTs) to represent the average plant life form in each simulated plot, and each PFT typically has a dozen or more parameters that define the way it uses resource and responds to the simulated growing environment. Sensitivity analysis explores how varying parameters affects the output, but does not do a full exploration of the parameter solution space. The solution space for DGVM parameter values are thought to be complex and non-linear; and multiple sets of acceptable parameters may exist. In published studies, PFT parameters are estimated from published literature, and often a parameter value is estimated from a single published value. Further, the parameters are "tuned" using somewhat arbitrary, "trial-and-error" methods. BIOMAP is a new DGVM created by fusing MAPSS biogeography model with Biome-BGC. It represents the vegetation of North America using 26 PFTs. We are using simulated annealing, a global search method, to systematically and objectively explore the solution space for the BIOMAP PFTs and system parameters important for plant water use. We defined the boundaries of the solution space by obtaining maximum and minimum values from published literature, and where those were not available, using +/-20% of current values. We used stratified random sampling to select a set of grid cells representing the vegetation of the conterminous USA. Simulated annealing algorithm is applied to the parameters for spin-up and a transient run during the historical period 1961-1990. A set of parameter values is considered acceptable if the associated simulation run produces a modern potential vegetation distribution map that is as accurate as one produced by trial-and-error calibration. We expect to confirm that the solution space is non-linear and complex, and that

Low-Level Detection of a Bacillus Anthracis Simulant using Love-Wave Biosensors on 36 Degree YX LiTaO3

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

BRANCH,DARREN W.; BROZIK,SUSAN M.

Crucial to low-level detection of biowarfare agents in aqueous environments is the mass sensitivity optimization of Love-wave acoustic sensors. The present work is an experimental study of 36{sup o} YX cut LiTaO{sub 3} based Love-wave devices for detection of pathogenic spores in aqueous conditions. Given that the detection limit (DL) of Love-wave based sensors is a strong function of the overlying waveguide, two waveguide materials have been investigated, which are polyimide and polystyrene. To determine the mass sensitivity of Love-wave sensor, bovine serum albumin (BSA) protein was injected into the Love-wave test cell while recording magnitude and phase shift acrossmore » each sensor. Polyimide had the lowest mass detection limit with an estimated value of 1-2 ng/cm{sup 2}, as compared to polystyrene where DL = 2.0 ng/cm{sup 2}. Suitable chemistries were used to orient antibodies on the Love-wave sensor using adsorbed protein G. The thickness of each biofilm was measured using ellipsometry from which the surface concentrations were calculated. The monoclonal antibody BD8 with a high degree of selectivity for anthrax spores was used to capture the non-pathogenic simulant B. thuringiensis B8 spores. Bacillus Subtilis spores were used as a negative control to determine whether significant non-specific binding would occur. Spore aliquots were prepared using an optical counting method, which permitted removal of background particles for consistent sample preparation. This work demonstrates that Love-wave devices can be used to detect B. anthracis simulant below reported infectious levels.« less

Simulation of water solutions of Ni 2+ at infinite dilution

NASA Astrophysics Data System (ADS)

Natália, M.; Cordeiro, D. S.; Ignaczak, Anna; Gomes, José A. N. F.

1993-10-01

A new ab initio pair potential is developed to describe the nickel—water interactions in Ni(II) aqueous solutions. Results of Monte Carlo simulations for the Ni(II)(H 2O) 200 system are presented for this pair potential with and without three-body classical polarization terms (the water—water interaction is described by the ab initio MCY potential). The structure of the solution around Ni(II) is discussed in terms of radial distribution functions, coordination numbers and thermal ellipsoids. The results show that the three-body terms have a non-negligible effect on the simulated solution. In fact, the experimental coordination number of six is reproduced with the full potential while a higher value is predicted when the simple pairwise-additive potential is used. The equilibrium NiO distance for the first hydration shell is also dependent on the use of the three-body terms. Comparison of our distribution functions with those obtained by neutron-diffraction experiments shows a reasonable quantitative agreement. Statistical pattern recognition analysis has also been applied to our simulations in order to better understand the local thermal motion of the water molecules around the metal ion. In this way, thermal ellipsoids have been computed (and graphically displayed) for each atom of the water molecules belonging to the Ni(II) first hydration shell. This analysis revealed that the twisting and bending motions are greater than the radial motion, and that the hydrogens have a higher mobility than the oxygens. In addition, a thermodynamic perturbation method has been incorporated in our Monte Carlo procedure in order to compute the free energy of hydration for the Ni(II) ion. Agreement between these results and the experimental ones is also sufficiently reasonable to demonstrate the feasibility of this new potential for the nickel—water interactions.

Ultra low-level measurements of actinides by sector field ICP-MS.

PubMed

Pointurier, F; Baglan, N; Hémet, P

2004-01-01

In the present work, a double-focusing sector field inductively coupled plasma-mass spectrometer was optimised for ultra trace and isotopic analyses of actinide long-lived isotopes in low concentration solutions of the fgml(-1) to the ngml(-1) range. Sensitivities of about 3GHz/(microgml(-1)), with as low a background as 0.1cps, were obtained for U using a conventional concentric pneumatic nebuliser. Detection limits are below the fg range for 239Pu and 240Pu. With natural U, a precision lower than 0.5% RSD is currently obtained for 235U/238U isotopic ratio at the 200pgml(-1) level.

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

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

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

DOE PAGES

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.; ...

2016-10-17

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

[Simulating measles and rubella elimination levels according to social stratification and interaction].

PubMed

Hincapié-Palacio, Doracelly; Ospina-Giraldo, Juan; Gómez-Arias, Rubén D; Uyi-Afuwape, Anthony; Chowell-Puente, Gerardo

2010-02-01

The study was aimed at comparing measles and rubella disease elimination levels in a homogeneous and heterogeneous population according to socioeconomic status with interactions amongst low- and high-income individuals and diversity in the average number of contacts amongst them. Effective reproductive rate simulations were deduced from a susceptibleinfected- recovered (SIR) mathematical model according to different immunisation rates using measles (1980 and 2005) and rubella (1998 and 2005) incidence data from Latin-America and the Caribbean. Low- and high-income individuals' social interaction and their average number of contacts were analysed by bipartite random network analysis. MAPLE 12 (Maplesoft Inc, Ontario Canada) software was used for making the simulations. The progress made in eliminating both diseases between both periods of time was reproduced in the socially-homogeneous population. Measles (2005) would be eliminated in high- and low-income groups; however, it would only be achieved in rubella (2005) if there were a high immunity rate amongst the low-income group. If the average number of contacts were varied, then rubella would not be eliminated, even with a 95 % immunity rate. Monitoring the elimination level in diseases like measles and rubella requires that socio-economic status be considered as well as the population's interaction pattern. Special attention should be paid to communities having diversity in their average number of contacts occurring in confined spaces such as displaced communities, prisons, educational establishments, or hospitals.

Role of Heavy Meromyosin in Heat-Induced Gelation in Low Ionic Strength Solution Containing L-Histidine.

PubMed

Hayakawa, Toru; Yoshida, Yuri; Yasui, Masanori; Ito, Toshiaki; Wakamatsu, Jun-ichi; Hattori, Akihito; Nishimura, Takanori

2015-08-01

The gelation of myosin has a very important role in meat products. We have already shown that myosin in low ionic strength solution containing L-histidine forms a transparent gel after heating. To clarify the mechanism of this unique gelation, we investigated the changes in the nature of myosin subfragments during heating in solutions with low and high ionic strengths with and without L-histidine. The hydrophobicity of myosin and heavy meromyosin (HMM) in low ionic strength solution containing L-histidine was lower than in high ionic strength solution. The SH contents of myosin and HMM in low ionic strength solution containing l-histidine did not change during the heating process, whereas in high ionic strength solution they decreased slightly. The heat-induced globular masses of HMM in low ionic strength solution containing L-histidine were smaller than those in high ionic strength solution. These findings suggested that the polymerization of HMM molecules by heating was suppressed in low ionic strength solution containing L-histidine, resulting in formation of the unique gel. © 2015 Institute of Food Technologists®

Low Cost Simulator for Heart Surgery Training

PubMed Central

Silva, Roberto Rocha e; Lourenção, Artur; Goncharov, Maxim; Jatene, Fabio B.

2016-01-01

Objective Introduce the low-cost and easy to purchase simulator without biological material so that any institution may promote extensive cardiovascular surgery training both in a hospital setting and at home without large budgets. Methods A transparent plastic box is placed in a wooden frame, which is held by the edges using elastic bands, with the bottom turned upwards, where an oval opening is made, "simulating" a thoracotomy. For basic exercises in the aorta, the model presented by our service in the 2015 Brazilian Congress of Cardiovascular Surgery: a silicone ice tray, where one can train to make aortic purse-string suture, aortotomy, aortorrhaphy and proximal and distal anastomoses. Simulators for the training of valve replacement and valvoplasty, atrial septal defect repair and aortic diseases were added. These simulators are based on sewage pipes obtained in construction material stores and the silicone trays and ethyl vinyl acetate tissue were obtained in utility stores, all of them at a very low cost. Results The models were manufactured using inert materials easily found in regular stores and do not present contamination risk. They may be used in any environment and maybe stored without any difficulties. This training enabled young surgeons to familiarize and train different surgical techniques, including procedures for aortic diseases. In a subjective assessment, these surgeons reported that the training period led to improved surgical techniques in the surgical field. Conclusion The model described in this protocol is effective and low-cost when compared to existing simulators, enabling a large array of cardiovascular surgery training. PMID:28076623

Low potassium level

MedlinePlus

... of low potassium level include: Medicines, such as diuretics (water pills), certain antibiotics Diarrhea or vomiting Using ... potassium through a vein (IV). If you need diuretics, your provider may: Switch you to a form ...

Staggered solution procedures for multibody dynamics simulation

NASA Technical Reports Server (NTRS)

Park, K. C.; Chiou, J. C.; Downer, J. D.

1990-01-01

The numerical solution procedure for multibody dynamics (MBD) systems is termed a staggered MBD solution procedure that solves the generalized coordinates in a separate module from that for the constraint force. This requires a reformulation of the constraint conditions so that the constraint forces can also be integrated in time. A major advantage of such a partitioned solution procedure is that additional analysis capabilities such as active controller and design optimization modules can be easily interfaced without embedding them into a monolithic program. After introducing the basic equations of motion for MBD system in the second section, Section 3 briefly reviews some constraint handling techniques and introduces the staggered stabilized technique for the solution of the constraint forces as independent variables. The numerical direct time integration of the equations of motion is described in Section 4. As accurate damping treatment is important for the dynamics of space structures, we have employed the central difference method and the mid-point form of the trapezoidal rule since they engender no numerical damping. This is in contrast to the current practice in dynamic simulations of ground vehicles by employing a set of backward difference formulas. First, the equations of motion are partitioned according to the translational and the rotational coordinates. This sets the stage for an efficient treatment of the rotational motions via the singularity-free Euler parameters. The resulting partitioned equations of motion are then integrated via a two-stage explicit stabilized algorithm for updating both the translational coordinates and angular velocities. Once the angular velocities are obtained, the angular orientations are updated via the mid-point implicit formula employing the Euler parameters. When the two algorithms, namely, the two-stage explicit algorithm for the generalized coordinates and the implicit staggered procedure for the constraint Lagrange

Low cost fiber optic sensing of sugar solution

NASA Astrophysics Data System (ADS)

Muthuraju, M. E.; Patlolla, Anurag Reddy; Vadakkapattu Canthadai, Badrinath; Pachava, Vengalrao

2015-03-01

The demand for highly sensitive and reliable sensors to assess the refractive index of liquid get many applications in chemical and biomedical areas. Indeed, the physical parameters such as concentration, pressure and density, etc., can be found using the refractive index of liquid. In contrast to the conventional refractometer for measurement, optical fiber sensor has several advantages like remote sensing, small in size, low cost, immune to EMI etc., In this paper we have discussed determination of refractive index of sugar solution using optical fiber. An intensity modulated low cost plastic fiber optic refractive index sensor has been designed for the study. The sensor is based on principle of change in angle of reflected light caused by refractive index change of the medium surrounding the fiber. The experimental results obtained for the sugar solution of different refractive indices prove that the fiber optic sensor is cable of measuring the refractive indices as well as the concentrations.

Projected Response of Low-Level Convergence and Associated Precipitation to Greenhouse Warming

NASA Astrophysics Data System (ADS)

Weller, Evan; Jakob, Christian; Reeder, Michael J.

2017-10-01

The parameterization of convection in climate models is a large source of uncertainty in projecting future precipitation changes. Here an objective method to identify organized low-level convergence lines has been used to better understand how atmospheric convection is organized and projected to change, as low-level convergence plays an important role in the processes leading to precipitation. The frequency and strength of convergence lines over both ocean and land in current climate simulations is too low compared to reanalysis data. Projections show a further reduction in the frequency and strength of convergence lines over the midlatitudes. In the tropics, the largest changes in frequency are generally associated with shifts in major low-latitude convergence zones, consistent with changes in the precipitation. Further, examining convergence lines when in the presence or absence of precipitation results in large spatial contrasts, providing a better understanding of regional changes in terms of thermodynamic and dynamic effects.

Arctic storms simulated in atmospheric general circulation models under uniform high, uniform low, and variable resolutions

NASA Astrophysics Data System (ADS)

Roesler, E. L.; Bosler, P. A.; Taylor, M.

2016-12-01

The impact of strong extratropical storms on coastal communities is large, and the extent to which storms will change with a warming Arctic is unknown. Understanding storms in reanalysis and in climate models is important for future predictions. We know that the number of detected Arctic storms in reanalysis is sensitive to grid resolution. To understand Arctic storm sensitivity to resolution in climate models, we describe simulations designed to identify and compare Arctic storms at uniform low resolution (1 degree), at uniform high resolution (1/8 degree), and at variable resolution (1 degree to 1/8 degree). High-resolution simulations resolve more fine-scale structure and extremes, such as storms, in the atmosphere than a uniform low-resolution simulation. However, the computational cost of running a globally uniform high-resolution simulation is often prohibitive. The variable resolution tool in atmospheric general circulation models permits regional high-resolution solutions at a fraction of the computational cost. The storms are identified using the open-source search algorithm, Stride Search. The uniform high-resolution simulation has over 50% more storms than the uniform low-resolution and over 25% more storms than the variable resolution simulations. Storm statistics from each of the simulations is presented and compared with reanalysis. We propose variable resolution as a cost-effective means of investigating physics/dynamics coupling in the Arctic environment. Future work will include comparisons with observed storms to investigate tuning parameters for high resolution models. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2016-7402 A

Electronic Structure of Low-Temperature Solution-Processed Amorphous Metal Oxide Semiconductors for Thin-Film Transistor Applications

PubMed Central

Socratous, Josephine; Banger, Kulbinder K; Vaynzof, Yana; Sadhanala, Aditya; Brown, Adam D; Sepe, Alessandro; Steiner, Ullrich; Sirringhaus, Henning

2015-01-01

The electronic structure of low temperature, solution-processed indium–zinc oxide thin-film transistors is complex and remains insufficiently understood. As commonly observed, high device performance with mobility >1 cm2 V−1 s−1 is achievable after annealing in air above typically 250 °C but performance decreases rapidly when annealing temperatures ≤200 °C are used. Here, the electronic structure of low temperature, solution-processed oxide thin films as a function of annealing temperature and environment using a combination of X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and photothermal deflection spectroscopy is investigated. The drop-off in performance at temperatures ≤200 °C to incomplete conversion of metal hydroxide species into the fully coordinated oxide is attributed. The effect of an additional vacuum annealing step, which is beneficial if performed for short times at low temperatures, but leads to catastrophic device failure if performed at too high temperatures or for too long is also investigated. Evidence is found that during vacuum annealing, the workfunction increases and a large concentration of sub-bandgap defect states (re)appears. These results demonstrate that good devices can only be achieved in low temperature, solution-processed oxides if a significant concentration of acceptor states below the conduction band minimum is compensated or passivated by shallow hydrogen and oxygen vacancy-induced donor levels. PMID:26190964

Electronic Structure of Low-Temperature Solution-Processed Amorphous Metal Oxide Semiconductors for Thin-Film Transistor Applications.

PubMed

Socratous, Josephine; Banger, Kulbinder K; Vaynzof, Yana; Sadhanala, Aditya; Brown, Adam D; Sepe, Alessandro; Steiner, Ullrich; Sirringhaus, Henning

2015-03-25

The electronic structure of low temperature, solution-processed indium-zinc oxide thin-film transistors is complex and remains insufficiently understood. As commonly observed, high device performance with mobility >1 cm 2 V -1 s -1 is achievable after annealing in air above typically 250 °C but performance decreases rapidly when annealing temperatures ≤200 °C are used. Here, the electronic structure of low temperature, solution-processed oxide thin films as a function of annealing temperature and environment using a combination of X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and photothermal deflection spectroscopy is investigated. The drop-off in performance at temperatures ≤200 °C to incomplete conversion of metal hydroxide species into the fully coordinated oxide is attributed. The effect of an additional vacuum annealing step, which is beneficial if performed for short times at low temperatures, but leads to catastrophic device failure if performed at too high temperatures or for too long is also investigated. Evidence is found that during vacuum annealing, the workfunction increases and a large concentration of sub-bandgap defect states (re)appears. These results demonstrate that good devices can only be achieved in low temperature, solution-processed oxides if a significant concentration of acceptor states below the conduction band minimum is compensated or passivated by shallow hydrogen and oxygen vacancy-induced donor levels.

Low-thrust solar electric propulsion navigation simulation program

NASA Technical Reports Server (NTRS)

Hagar, H. J.; Eller, T. J.

1973-01-01

An interplanetary low-thrust, solar electric propulsion mission simulation program suitable for navigation studies is presented. The mathematical models for trajectory simulation, error compensation, and tracking motion are described. The languages, input-output procedures, and subroutines are included.

Baclofen Solution for Low-Volume Therapeutic Delivery.

PubMed

Meythaler, Jay M; Peduzzi, Jean D

2017-06-01

Baclofen is a zwitterion molecule where increased ions in the excipient increase the solubility. We developed baclofen in a stable solution similar to cerebrospinal fluid (CSF) without bicarbonate and proteins to improve the solubility of the baclofen and to reduce the potential toxicity to the central nervous system (CNS) and subarachnoid space. The objective is to develop a solution of baclofen wherein baclofen is solubilized in a multivalent physiological ion solution such as artificial cerebrospinal fluid (aCSF) at a concentration from 2 mg/cc to 10 mg/cc. First, to determine the solubility of Baclofen in aCSF, solubility was determined at six different pH levels at 37°C, by the addition of aCSF to a known amount of Baclofen. The final concentrations were confirmed by high performance liquid chromatography (HPLC) analysis. Second, the stability of Baclofen at 4 mg/cc investigated in a test manufacturing batch utilizing standard methods of production of 1500 20 cc vials inverted for 18 months at 25°C at 60% humidity. The stability and purity of the baclofen was verified at 18 months by HPLC analysis. Baclofen was initially soluble between pH of 6-8 above 7 mg/cc but fell back to 6.3-5.8 mg/cc level with time. Baclofen produced in vials with inversion were noted to be stable at 4 mg/cc at 18 months with less than 2% breakdown of the baclofen in solution. Baclofen is much more soluble in artificial CSF than normal saline. The artificial CSF may also be less toxic to the subarachnoid space than saline. © 2016 International Neuromodulation Society.

Protein Carbamylation in Peritoneal Dialysis and the Effect of Low Glucose Plus Amino Acid Solutions.

PubMed

Trottier, Caitlin; Perl, Jeffrey; Freeman, Megan; Thadhani, Ravi; Berg, Anders; Kalim, Sahir

2018-01-01

Protein carbamylation is a post-translational urea-driven protein modification associated with mortality. Free amino acids (AAs) competitively inhibit protein carbamylation and parenteral AA therapy reduces carbamylation in hemodialysis (HD) patients. Peritoneal dialysis (PD) yields differences in urea clearance and AA balance compared with HD, but the influence of PD and intraperitoneal AA solutions on carbamylation is unclear. Thus, we first measured carbamylated albumin (C-Alb; a marker of carbamylation load) in 100 diabetic HD patients frequency-matched by age, sex, and race to 98 diabetic PD subjects from the IMPENDIA trial, which originally compared the metabolic effects of low-glucose PD solutions (incorporating icodextrin and AAs) to a control group (dextrose-only solutions). We then determined the effects of the AA-enriched PD solutions by measuring the 6-month change in C-Alb within the IMPENDIA cohort by treatment allocation (48 treated vs 50 controls). Peritoneal dialysis patients, when compared with HD patients, had higher baseline urea and higher C-Alb. Among IMPENDIA participants, there was no difference in C-Alb change in either arm, but treated subjects showed a trend towards increased carbamylation. Treated subjects also demonstrated an increase in urea, possibly explaining the carbamylation trend. In summary, carbamylation levels in PD patients appeared higher than in matched HD patients. A regimen of AA and low-glucose PD solutions did not reduce C-Alb in IMPENDIA subjects. Copyright © 2018 International Society for Peritoneal Dialysis.

VS2DRTI: Simulating Heat and Reactive Solute Transport in Variably Saturated Porous Media.

PubMed

Healy, Richard W; Haile, Sosina S; Parkhurst, David L; Charlton, Scott R

2018-01-29

Variably saturated groundwater flow, heat transport, and solute transport are important processes in environmental phenomena, such as the natural evolution of water chemistry of aquifers and streams, the storage of radioactive waste in a geologic repository, the contamination of water resources from acid-rock drainage, and the geologic sequestration of carbon dioxide. Up to now, our ability to simulate these processes simultaneously with fully coupled reactive transport models has been limited to complex and often difficult-to-use models. To address the need for a simple and easy-to-use model, the VS2DRTI software package has been developed for simulating water flow, heat transport, and reactive solute transport through variably saturated porous media. The underlying numerical model, VS2DRT, was created by coupling the flow and transport capabilities of the VS2DT and VS2DH models with the equilibrium and kinetic reaction capabilities of PhreeqcRM. Flow capabilities include two-dimensional, constant-density, variably saturated flow; transport capabilities include both heat and multicomponent solute transport; and the reaction capabilities are a complete implementation of geochemical reactions of PHREEQC. The graphical user interface includes a preprocessor for building simulations and a postprocessor for visual display of simulation results. To demonstrate the simulation of multiple processes, the model is applied to a hypothetical example of injection of heated waste water to an aquifer with temperature-dependent cation exchange. VS2DRTI is freely available public domain software. © 2018, National Ground Water Association.

Teaching the Low Level Achiever.

ERIC Educational Resources Information Center

Salomone, Ronald E., Ed.

1986-01-01

Intended for teachers of the English language arts, the articles in this issue offer suggestions and techniques for teaching the low level achiever. Titles and authors of the articles are as follows: (1) "A Point to Ponder" (Rachel Martin); (2) "Tracking: A Self-Fulfilling Prophecy of Failure for the Low Level Achiever" (James Christopher Davis);…

Molecular-Level Simulations of Shock Generation and Propagation in Soda-Lime Glass

DTIC Science & Technology

2012-08-01

Molecular-Level Simulations of Shock Generation and Propagation in Soda-Lime Glass M. Grujicic, W.C. Bell, B. Pandurangan, B.A. Cheeseman, C ...transparent structures with thickness approaching several inches; (b) relatively low material and manufacturing costs; and ( c ) compositional modifications... c ) models based on explicit crack representation (Ref 15, 16). Since a M. Grujicic, W.C. Bell, and B. Pandurangan, Department of Mec- hanical

Molecular dynamics simulation study of the early stages of nucleation of iron oxyhydroxide nanoparticles in aqueous solutions

DOE PAGES

Zhang, Hengzhong; Waychunas, Glenn A.; Banfield, Jillian F.

2015-07-29

Nucleation is a fundamental step in crystal growth. Of environmental and materials relevance are reactions that lead to nucleation of iron oxyhydroxides in aqueous solutions. These reactions are difficult to study experimentally due to their rapid kinetics. Here, we used classical molecular dynamics simulations to investigate nucleation of iron hydroxide/oxyhydroxide nanoparticles in aqueous solutions. Results show that in a solution containing ferric ions and hydroxyl groups, iron–hydroxyl molecular clusters form by merging ferric monomers, dimers, and other oligomers, driven by strong affinity of ferric ions to hydroxyls. When deprotonation reactions are not considered in the simulations, these clusters aggregate tomore » form small iron hydroxide nanocrystals with a six-membered ring-like layered structure allomeric to gibbsite. By comparison, in a solution containing iron chloride and sodium hydroxide, the presence of chlorine drives cluster assembly along a different direction to form long molecular chains (rather than rings) composed of Fe–O octahedra linked by edge sharing. Further, in chlorine-free solutions, when deprotonation reactions are considered, the simulations predict ultimate formation of amorphous iron oxyhydroxide nanoparticles with local atomic structure similar to that of ferrihydrite nanoparticles. Overall, our simulation results reveal that nucleation of iron oxyhydroxide nanoparticles proceeds via a cluster aggregation-based nonclassical pathway.« less

[Low Fidelity Simulation of a Zero-Y Robot

NASA Technical Reports Server (NTRS)

Sweet, Adam

2001-01-01

The item to be cleared is a low-fidelity software simulation model of a hypothetical freeflying robot designed for use in zero gravity environments. This simulation model works with the HCC simulation system that was developed by Xerox PARC and NASA Ames Research Center. HCC has been previously cleared for distribution. When used with the HCC software, the model computes the location and orientation of the simulated robot over time. Failures (such as a broken motor) can be injected into the simulation to produce simulated behavior corresponding to the failure. Release of this simulation will allow researchers to test their software diagnosis systems by attempting to diagnose the simulated failure from the simulated behavior. This model does not contain any encryption software nor can it perform any control tasks that might be export controlled.

Calcium is a key constituent for maintaining the in vitro properties of platelets suspended in the bicarbonate-containing additive solution M-sol with low plasma levels.

PubMed

Wagner, Stephen J; Skripchenko, Andrey; Myrup, Andrew; Thompson-Montgomery, Dedeene; Awatefe, Helen; Moroff, Gary

2010-05-01

Commercially available additive solutions (ASs) require 30% to 35% plasma for optimal storage of platelets (PLTs). PLTs suspended in M-sol, a bicarbonate-based experimental platelet additive solution (PAS), maintain in vitro PLT properties during storage with low levels of plasma (< or =5%). Four different formulations of M-sol were prepared at the optimal pH (6.1): M-sol, M-sol without calcium, M-sol without citric acid, and M-sol without calcium and citric acid. Apheresis PLT units (100% plasma) were equally divided into five 50-mL aliquots in PL732 containers, centrifuged, and resuspended to prepare units suspended in the four different PASs (95%) with 5% plasma and 1 unit in 100% plasma. Units (n = 10) were stored under standard conditions and assayed for in vitro properties on Days 1, 5, and 7. The data were analyzed by analysis of variance for repeated measures (n = 10, p < 0.001). On Day 5 of storage, PLTs suspended in the M-sol formulation containing calcium but lacking citric acid had similar pH, extent of shape change (ESC) values, and percentage of CD62-positive PLTs and greater hypotonic shock response (HSR) and percentage of discoid PLTs compared to those of PLTs suspended in 100% plasma. In contrast, PLTs suspended in the M-sol formulation lacking calcium had lesser ESC values, greater percentage of CD62-positive PLTs, and similar HSR values and percentage of discoid PLTs compared to those of PLTs suspended in 100% plasma on Day 5 (p < 0.001). Calcium plays an important role in maintaining CD62-negative PLTs and relatively high ESC in 5% plasma. The removal of citric acid from M-sol may improve PLT storage properties with low plasma levels.

Physical compatibility of various drugs with neonatal total parenteral nutrient solution during simulated Y-site administration.

PubMed

Fox, Laura M; Wilder, Alyson G; Foushee, Jaime A

2013-03-15

The physical compatibility of various drugs with neonatal total parenteral nutrient (TPN) solution during simulated Y-site administration was evaluated. Study drugs were selected based on the lack of compatibility data with them and neonatal TPN solution and the frequency of use in a local neonatal unit. These drugs included amiodarone, caffeine citrate, clindamycin, enalaprilat, epinephrine, fluconazole, fosphenytoin sodium, hydrocortisone, metoclopramide, midazolam, pentobarbital, phenobarbital, and rifampin. Equal volumes of neonatal TPN solution or sterile water for injection were combined with study drugs or sterile water for injection at concentrations used clinically in neonates. Each test was performed in triplicate. The samples were examined via turbidimetric analysis and visually against light and dark backgrounds immediately after mixing and at 0.25, 0.5, 1, 2, and 3 hours after mixing. Analysis of variance was used to determine statistically significant differences between the test and control solutions. Many of the drugs studied exhibited no visual or turbidimetric evidence of incompatibility when combined with neonatal TPN solution for up to three hours in a simulated Y-site injection. Pentobarbital, phenobarbital, and rifampin formed visible precipitation immediately after mixing with the neonatal TPN solution. Caffeine citrate, clindamycin, enalaprilat, epinephrine, fluconazole, fosphenytoin sodium, hydrocortisone, metoclopramide, and midazolam exhibited no visual or turbidimetric evidence of incompatibility when combined with a neonatal TPN solution for up to three hours in a simulated Y-site injection. Amiodarone, pentobarbital, phenobarbital, and rifampin were not compatible with the neonatal TPN solution and should not be coadministered via Y-site injection.

Lunar Dust and Lunar Simulant Activation, Monitoring, Solution and Cellular Toxicity Properties

NASA Technical Reports Server (NTRS)

Jeevarajan, A.S.; Wallace, W.T.

2009-01-01

During the Apollo missions, many undesirable situations were encountered that must be mitigated prior to returning humans to the moon. Lunar dust (that part of the lunar regolith less than 20 m in diameter) was found to produce several problems with astronaut s suits and helmets, mechanical seals and equipment, and could have conceivably produced harmful physiological effects for the astronauts. For instance, the abrasive nature of the dust was found to cause malfunctions of various joints and seals of the spacecraft and suits. Additionally, though efforts were made to exclude lunar dust from the cabin of the lunar module, a significant amount of material nonetheless found its way inside. With the loss of gravity correlated with ascent of the lunar module from the lunar surface to rendezvous with the command module, much of the major portions of the contaminating soil and dust began to float, irritating the astronaut s eyes and being inhaled into their lungs. Our goal has been to understand some of the properties of lunar dust that could lead to possible hazards for humans. Due to the lack of an atmosphere, there is nothing to protect the lunar soil from ultraviolet radiation, solar wind, and meteorite impacts. These processes could all serve to activate the soil, or produce reactive surface species. In order to understand the possible toxic effects of the reactive dust, it is necessary to reactivate the dust, as samples returned during the Apollo missions were exposed to the atmosphere of the Earth. We have used grinding and UV exposure to mimic some of the processes occurring on the Moon. The level of activation has been monitored using two methods: fluorescence spectroscopy and electron paramagnetic resonance spectroscopy (EPR). These techniques allow the monitoring of hydroxyl radical production in solution. We have found that grinding of lunar dust produces 2-3 times the concentration of hydroxyl radicals as lunar simulant and 10 times that of quartz. Exposure

Implementation and simulations of the sphere solution in FAST

NASA Astrophysics Data System (ADS)

Murgolo, F. P.; Schirone, M. G.; Lattanzi, M.; Bernacca, P. L.

1989-06-01

The details of the implementation of the sphere solution software in the Fundamental Astronomy by Space Techniques (FAST) consortium, are described. The simulation results for realistic data sets, both with and without grid-step errors are given. Expected errors on the astrometric parameters of the primary stars and the precision of the reference great circle zero points, are provided as a function of mission duration. The design matrix, the diagrams of the context processor and the processors experimental results are given.

Paleohydrological Information from Profiles in Pore Water of Holocene Low-Permeability Cores and Groundwater Flow Simulation, Lake Kasumigaura, Japan

NASA Astrophysics Data System (ADS)

Takamoto, N.; Shimada, J.

2014-12-01

The paleohydrological information can become important to predict hydrological conditions in the future. In Japan, which hydrologically is characterized by relatively small catchment scales with steep relief of topography under humid temperate climatic conditions, the residence time of the groundwater should be relatively short. Thus the paleohydrological information preserved in the groundwater aquifer should also be limited compared with the continental aquifer. However, regarding groundwater in clay and silt sediments have low-permeability characteristic, archiving the paleohydrologic information at the time of deposition is expected. 　Therefore, in this study, cores were drilled into Holocene clay and silt deposits (Site K-1 and Site K-2) in the Lake Kasumigaurain Japan, where the depositional rate 10,000 years ago was rapid and it has been affected strongly by sea level changes including transgression and regression. By using the obtained core samples and extracted pore water from the cores, paleohydrologic information was investigated, and it was tried to understand hydrologic environments at the study area during a Holocene. In addition, groundwater flow and solute transport simulation were conducted to reproduce profiles of pore water. 　Results of investigation show that the profiles of pore water contents reflect sea level change and the difference in hydrological environment at that time at each site. The content of the paleo-brackish water in the culmination of transgression was about 14,000 mg/l in Cl-, -13.0‰ in δD and -2.6‰ in δ18O. It is allowed better understanding paleohydrological information by studying not only inorganic chemistry contents and stable isotopes of pore water and also the diatom fossils and groundwater flow and solute transport simulation. We will characterize the paleohydrological information of the study area acquired by those investigations and analysis.

Low-resolution simulations of vesicle suspensions in 2D

NASA Astrophysics Data System (ADS)

Kabacaoğlu, Gökberk; Quaife, Bryan; Biros, George

2018-03-01

Vesicle suspensions appear in many biological and industrial applications. These suspensions are characterized by rich and complex dynamics of vesicles due to their interaction with the bulk fluid, and their large deformations and nonlinear elastic properties. Many existing state-of-the-art numerical schemes can resolve such complex vesicle flows. However, even when using provably optimal algorithms, these simulations can be computationally expensive, especially for suspensions with a large number of vesicles. These high computational costs can limit the use of simulations for parameter exploration, optimization, or uncertainty quantification. One way to reduce the cost is to use low-resolution discretizations in space and time. However, it is well-known that simply reducing the resolution results in vesicle collisions, numerical instabilities, and often in erroneous results. In this paper, we investigate the effect of a number of algorithmic empirical fixes (which are commonly used by many groups) in an attempt to make low-resolution simulations more stable and more predictive. Based on our empirical studies for a number of flow configurations, we propose a scheme that attempts to integrate these fixes in a systematic way. This low-resolution scheme is an extension of our previous work [51,53]. Our low-resolution correction algorithms (LRCA) include anti-aliasing and membrane reparametrization for avoiding spurious oscillations in vesicles' membranes, adaptive time stepping and a repulsion force for handling vesicle collisions and, correction of vesicles' area and arc-length for maintaining physical vesicle shapes. We perform a systematic error analysis by comparing the low-resolution simulations of dilute and dense suspensions with their high-fidelity, fully resolved, counterparts. We observe that the LRCA enables both efficient and statistically accurate low-resolution simulations of vesicle suspensions, while it can be 10× to 100× faster.

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species with Application to DSMC Simulations

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2014-01-01

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.

Simulation of solute transport through heterogeneous networks: analysis using the method of moments and the statistics of local transport characteristics.

PubMed

Li, Min; Qi, Tao; Bernabé, Yves; Zhao, Jinzhou; Wang, Ying; Wang, Dong; Wang, Zheming

2018-02-28

We used a time domain random walk approach to simulate passive solute transport in networks. In individual pores, solute transport was modeled as a combination of Poiseuille flow and Taylor dispersion. The solute plume data were interpreted via the method of moments. Analysis of the first and second moments showed that the longitudinal dispersivity increased with increasing coefficient of variation of the pore radii CV and decreasing pore coordination number Z. The third moment was negative and its magnitude grew linearly with time, meaning that the simulated dispersion was intrinsically non-Fickian. The statistics of the Eulerian mean fluid velocities [Formula: see text], the Taylor dispersion coefficients [Formula: see text] and the transit times [Formula: see text] were very complex and strongly affected by CV and Z. In particular, the probability of occurrence of negative velocities grew with increasing CV and decreasing Z. Hence, backward and forward transit times had to be distinguished. The high-τ branch of the transit-times probability curves had a power law form associated to non-Fickian behavior. However, the exponent was insensitive to pore connectivity, although variations of Z affected the third moment growth. Thus, we conclude that both the low- and high-τ branches played a role in generating the observed non-Fickian behavior.

Simulation of low pressure water hammer

NASA Astrophysics Data System (ADS)

Himr, D.; Habán, V.

2010-08-01

Numerical solution of water hammer is presented in this paper. The contribution is focused on water hammer in the area of low pressure, which is completely different than high pressure case. Little volume of air and influence of the pipe are assumed in water, which cause sound speed change due to pressure alterations. Computation is compared with experimental measurement.

Simulation of fiber optic liquid level sensor demodulation system

NASA Astrophysics Data System (ADS)

Yi, Cong-qin; Luo, Yun; Zhang, Zheng-ping

Measuring liquid level with high accuracy is an urgent requirement. This paper mainly focus on the demodulation system of fiber-optic liquid level sensor based on Fabry-Perot cavity, design and simulate the demodulation system by the single-chip simulation software.

78 FR 1155 - Low-Level Waste Disposal

Federal Register 2010, 2011, 2012, 2013, 2014

2013-01-08

... NUCLEAR REGULATORY COMMISSION 10 CFR Part 61 [NRC-2011-0012] RIN 3150-AI92 Low-Level Waste... correcting a document appearing in the Federal Register on December 7, 2012 entitled, ``Low-Level Waste... and Submitting Comments, ``Regulatory Analysis for Proposed Revisions to Low-Level Waste Disposal...

Low-Energy Impacts onto Lunar Regolith Simulant

NASA Astrophysics Data System (ADS)

Seward, Laura M.; Colwell, J.; Mellon, M.; Stemm, B.

2012-10-01

Low-Energy Impacts onto Lunar Regolith Simulant Laura M. Seward1, Joshua E. Colwell1, Michael T. Mellon2, and Bradley A. Stemm1, 1Department of Physics, University of Central Florida, Orlando, Florida, 2Southwest Research Institute, Boulder, Colorado. Impacts and cratering in space play important roles in the formation and evolution of planetary bodies. Low-velocity impacts and disturbances to planetary regolith are also a consequence of manned and robotic exploration of planetary bodies such as the Moon, Mars, and asteroids. We are conducting a program of laboratory experiments to study low-velocity impacts of 1 to 5 m/s into JSC-1 lunar regolith simulant, JSC-Mars-1 Martian regolith simulant, and silica targets under 1 g. We use direct measurement of ejecta mass and high-resolution video tracking of ejecta particle trajectories to derive ejecta mass velocity distributions. Additionally, we conduct similar experiments under microgravity conditions in a laboratory drop tower and on parabolic aircraft with velocities as low as 10 cm/s. We wish to characterize and understand the collision parameters that control the outcome of low-velocity impacts into regolith, including impact velocity, impactor mass, target shape and size distribution, regolith depth, target relative density, and crater depth, and to experimentally determine the functional dependencies of the outcomes of low-velocity collisions (ejecta mass and ejecta velocities) on the controlling parameters of the collision. We present results from our ongoing study showing the positive correlation between impact energy and ejecta mass. The total ejecta mass is also dependent on the packing density (porosity) of the regolith. We find that ejecta mass velocity fits a power-law or broken power-law distribution. Our goal is to understand the physics of ejecta production and regolith compaction in low-energy impacts and experimentally validate predictive models for dust flow and deposition. We will present our

Hypersonic low-density solutions of the Navier-Stokes equations with chemical nonequilibrium and multicomponent surface slip

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Simmonds, A. L.

1986-01-01

Solutions of the Navier-Stokes equations with chemical nonequilibrium and multicomponent surface slip are presented along the stagnation streamline under low-density hypersonic flight conditions. The conditions analyzed are those encountered by the nose region of the Space Shuttle Orbiter during reentry. A detailed comparison of the Navier-Stokes (NS) results is made with the viscous shock-layer (VSL) and Direct Simulation Monte Carlo (DSMC) predictions. With the inclusion of surface-slip boundary conditions in NS calculations, the surface heat transfer and other flow field quantities adjacent to the surface are predicted favorably with the DSMC calculations from 75 km to 115 km in altitude. Therefore, the practical range for the applicability of Navier-Stokes solutions is much wider than previously thought. This is appealing because the continuum (NS and VSL) methods are commonly used to solve the fluid flow problems and are less demanding in terms of computer resource requirements than the noncontinuum (DSMC) methods. The NS solutions agree well with the VSL results for altitudes less than 92 km. An assessment is made of the frozen flow approximation employed in the VSL calculations.

Low-frequency repetitive transcranial magnetic simulation prevents chronic epileptic seizure

PubMed Central

Wang, Yinxu; Wang, Xiaoming; Ke, Sha; Tan, Juan; Hu, Litian; Zhang, Yaodan; Cui, Wenjuan

2013-01-01

Although low-frequency repetitive transcranial magnetic simulation can potentially treat epilepsy, its underlying mechanism remains unclear. This study investigated the influence of low-frequency re-petitive transcranial magnetic simulation on changes in several nonlinear dynamic electroence-phalographic parameters in rats with chronic epilepsy and explored the mechanism underlying petitive transcranial magnetic simulation-induced antiepileptic effects. An epilepsy model was es-tablished using lithium-pilocarpine intraperitoneal injection into adult Sprague-Dawley rats, which were then treated with repetitive transcranial magnetic simulation for 7 consecutive days. Nonlinear electroencephalographic parameters were obtained from the rats at 7, 14, and 28 days post-stimulation. Results showed significantly lower mean correlation-dimension and Kolmogo-rov-entropy values for stimulated rats than for non-stimulated rats. At 28 days, the complexity and point-wise correlation dimensional values were lower in stimulated rats. Low-frequency repetitive transcranial magnetic simulation has suppressive effects on electrical activity in epileptic rats, thus explaining its effectiveness in treating epilepsy. PMID:25206567

System-Level Reuse of Space Systems Simulations

NASA Technical Reports Server (NTRS)

Hazen, Michael R.; Williams, Joseph C.

2004-01-01

One of the best ways to enhance space systems simulation fidelity is to leverage off of (reuse) existing high-fidelity simulations. But what happens when the model you would like to reuse is in a different coding language or other barriers arise that make one want to just start over with a clean sheet of paper? Three diverse system-level simulation reuse case studies are described based on experience to date in the development of NASA's Space Station Training Facility (SSTF) at the Johnson Space Center in Houston, Texas. Case studies include (a) the Boeing/Rocketdyne-provided Electrical Power Simulation (EPSIM), (b) the NASA Automation and Robotics Division-provided TRICK robotics systems model, and (c) the Russian Space Agency- provided Russian Segment Trainer. In each case, there was an initial tendency to dismiss simulation reuse candidates based on an apparent lack of suitability. A more careful examination based on a more structured assessment of architectural and requirements-oriented representations of the reuse candidates revealed significant reuse potential. Specific steps used to conduct the detailed assessments are discussed. The steps include the following: 1) Identifying reuse candidates; 2) Requirements compatibility assessment; 3) Maturity assessment; 4) Life-cycle cost determination; and 5) Risk assessment. Observations and conclusions are presented related to the real cost of system-level simulation component reuse. Finally, lessons learned that relate to maximizing the benefits of space systems simulation reuse are shared. These concepts should be directly applicable for use in the development of space systems simulations in the future.

Optical pulse characteristics of sonoluminescence at low acoustic drive levels.

PubMed

Arakeri, V H; Giri, A

2001-06-01

From a nonaqueous alkali-metal salt solution, it is possible to observe sonoluminescence (SL) at low acoustic drive levels with the ratio of the acoustic pressure amplitude to the ambient pressure being about 1. In this case, the emission has a narrowband spectral content and consists of a few flashes of light from a levitated gas bubble going through an unstable motion. A systematic statistical study of the optical pulse characteristics of this form of SL is reported here. The results support our earlier findings [Phys. Rev. E 58, R2713 (1998)], but in addition we have clearly established a variation in the optical pulse duration with certain physical parameters such as the gas thermal conductivity. Quantitatively, the SL optical pulse width is observed to vary from 10 ns to 165 ns with the most probable value being 82 ns, for experiments with krypton-saturated sodium salt ethylene glycol solution. With argon, the variation is similar to that of krypton but the most probable value is reduced to 62 ns. The range is significantly smaller with helium, being from 22 ns to 65 ns with the most probable value also being reduced to 42 ns. The observed large variation, for example with krypton, under otherwise fixed controllable experimental parameters indicates that it is an inherent property of the observed SL process, which is transient in nature. It is this feature that necessitated our statistical study. Numerical simulations of the SL process using the bubble dynamics approach of Kamath, Prosperetti, and Egolfopoulos [J. Acoust. Soc. Am. 94, 248 (1993)] suggest that a key uncontrolled parameter, namely the initial bubble radius, may be responsible for the observations. In spite of the fact that certain parameters in the numerical computations have to be fixed from a best fit to one set of experimental data, the observed overall experimental trends of optical pulse characteristics are predicted reasonably well.

Optical pulse characteristics of sonoluminescence at low acoustic drive levels

NASA Astrophysics Data System (ADS)

Arakeri, Vijay H.; Giri, Asis

2001-06-01

From a nonaqueous alkali-metal salt solution, it is possible to observe sonoluminescence (SL) at low acoustic drive levels with the ratio of the acoustic pressure amplitude to the ambient pressure being about 1. In this case, the emission has a narrowband spectral content and consists of a few flashes of light from a levitated gas bubble going through an unstable motion. A systematic statistical study of the optical pulse characteristics of this form of SL is reported here. The results support our earlier findings [Phys. Rev. E 58, R2713 (1998)], but in addition we have clearly established a variation in the optical pulse duration with certain physical parameters such as the gas thermal conductivity. Quantitatively, the SL optical pulse width is observed to vary from 10 ns to 165 ns with the most probable value being 82 ns, for experiments with krypton-saturated sodium salt ethylene glycol solution. With argon, the variation is similar to that of krypton but the most probable value is reduced to 62 ns. The range is significantly smaller with helium, being from 22 ns to 65 ns with the most probable value also being reduced to 42 ns. The observed large variation, for example with krypton, under otherwise fixed controllable experimental parameters indicates that it is an inherent property of the observed SL process, which is transient in nature. It is this feature that necessitated our statistical study. Numerical simulations of the SL process using the bubble dynamics approach of Kamath, Prosperetti, and Egolfopoulos [J. Acoust. Soc. Am. 94, 248 (1993)] suggest that a key uncontrolled parameter, namely the initial bubble radius, may be responsible for the observations. In spite of the fact that certain parameters in the numerical computations have to be fixed from a best fit to one set of experimental data, the observed overall experimental trends of optical pulse characteristics are predicted reasonably well.

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

PubMed

Sun, Lu; Li, Xin; Hede, Thomas; Tu, Yaoquan; Leck, Caroline; Ågren, Hans

2012-03-15

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy. © 2012 American Chemical Society

Can we teach core clinical obstetrics and gynaecology skills using low fidelity simulation in an interprofessional setting?

PubMed

Kumar, Arunaz; Gilmour, Carole; Nestel, Debra; Aldridge, Robyn; McLelland, Gayle; Wallace, Euan

2014-12-01

Core clinical skills acquisition is an essential component of undergraduate medical and midwifery education. Although interprofessional education is an increasingly common format for learning efficient teamwork in clinical medicine, its value in undergraduate education is less clear. We present a collaborative effort from the medical and midwifery schools of Monash University, Melbourne, towards the development of an educational package centred around a core skills-based workshop using low fidelity simulation models in an interprofessional setting. Detailed feedback on the package was positive with respect to the relevance of the teaching content, whether the topic was well taught by task trainers and simulation models used, pitch of level of teaching and perception of confidence gained in performing the skill on a real patient after attending the workshop. Overall, interprofessional core skills training using low fidelity simulation models introduced at an undergraduate level in medicine and midwifery had a good acceptance. © 2014 The Royal Australian and New Zealand College of Obstetricians and Gynaecologists.

The Sensitivity of Simulated Storm Structure and Intensity to the Temperature at the Lifted Condensation Level

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Cohen, Charles; Kirkpatrick, Cody

2004-01-01

Prior parameter space studies of simulated deep convection are extended to embrace variations in the ambient temperature at the Lifted Condensation Level (LCL). Within the context of the parameter space study design, changes in LCL temperature are roughly equivalent to changes in the ambient precipitable water. Two series of simulations are conducted, one with a warm LCL that is associated with approximately 60 mm of precipitable water, and another with LCL temperatures 8 C cooler, so that PW is reduced to roughly 30 mm. The sets of simulations include tests of the impact of changes in the buoyancy and shear profile shapes and of changes in mixed and moist layer depths, all of which have been shown to be important in prior work. Simulations discussed here feature values of bulk convective available potential energy (CAPE) of 800, 2000, or 3200 Joules per kilogram, and a single semicircular hodograph having radius of 12 meters per second, but with variable vertical shear. The simulations reveal a consistent trend toward stronger peak updraft speeds for the cooler LCL temperature (reduced PW) cases, if all other environmental parameters are held constant. Roughly comparable increases in updraft speeds are noted for all combinations of LCL and level of free convection heights. These increases in updraft strength are evidently the result of both the reduction of condensate loading aloft and the lower altitudes at which the latent heat release by freezing and deposition commences in the cooler, low-PW environments. Because the latent heat of fusion adds relatively more energy to the updrafts at low CAPE, those storms show more strengthening at low PW than do the larger CAPE storms. As expected, maximum storm precipitation rates tend to diminish as PW is decreased, but only slightly, and by amounts not proportionate to the decrease in PW. The low-PW cases thus actually feature larger environment-relative precipitation efficiency than do the high-PW cases. In addition

Factors which influence the development of a low-level jet and coastal cyclogenesis

NASA Technical Reports Server (NTRS)

Uccellini, Louis W.; Petersen, Ralph A.; Kocin, Paul J.; Brill, Keith F.; Tuccillo, James J.

1986-01-01

Mesoscale model simulations were run to examine the mechanisms which generate a low-level jet (LLJ) and the sea-level pressure decrease (SLPD) associated with secondary cyclogenesis along the East Coast of the U.S. Data collected during the Presidents' Day cyclone of February 18-19, 1979 are reviewed, including the behavior of the LLJ preceding cyclogenesis. The simulations covered adiabatic conditions, the absence and presence of latent heating, and the inclusion of all physical parameters with and without computations of boundary layer phenomena, 60-km grid-scale precipitation, and convective precipitation. The results indicate that synergistic reactions among the LLJ, latent heat release, jet-induced circulation, and boundary layer processes are necessary to account for secondary cyclogenesis and the accompanying rapidly evolving mass, momentum and moisture fields.

Impact of Low Level Clouds on radiative and turbulent surface flux in southern West Africa

NASA Astrophysics Data System (ADS)

Lohou, Fabienne; Kalthoff, Norbert; Dione, Cheikh; Lothon, Marie; Adler, Bianca; Babic, Karmen; Pedruzo-Bagazgoitia, Xabier; Vila-Guerau De Arellano, Jordi

2017-04-01

During the monsoon season in West Africa, low-level clouds form almost every night and break up between 0900 and the middle of the afternoon depending on the day. The break-up of these clouds leads to the formation of boundary-layer cumuli clouds, which can sometimes evolve into deep convection. The low-level clouds have a strong impact on the radiation and energy budget at the surface and consequently on the humidity in the boundary layer and the afternoon convection. During the DACCIWA ground campaign, which took place in June and July 2016, three supersites in Benin, Ghana, and Nigeria were instrumented to document the conditions within the lower troposphere including the cloud layers. Radiative and turbulent fluxes were measured at different places by several surface stations jointly with low-level cloud occurrence during 50 days. These datasets enable the analysis of modifications in the diurnal cycle of the radiative and turbulent surface flux induced by the formation and presence of the low-level clouds. The final objective of this study is to estimate the error made in some NWP simulations when the diurnal cycle of low-level clouds is poorly represented or not represented at all.

Limit Theorems and Their Relation to Solute Transport in Simulated Fractured Media

NASA Astrophysics Data System (ADS)

Reeves, D. M.; Benson, D. A.; Meerschaert, M. M.

2003-12-01

Solute particles that travel through fracture networks are subject to wide velocity variations along a restricted set of directions. This may result in super-Fickian dispersion along a few primary scaling directions. The fractional advection-dispersion equation (FADE), a modification of the original advection-dispersion equation in which a fractional derivative replaces the integer-order dispersion term, has the ability to model rapid, non-Gaussian solute transport. The FADE assumes that solute particle motions converge to either α -stable or operator stable densities, which are modeled by spatial fractional derivatives. In multiple dimensions, the multi-fractional dispersion derivative dictates the order and weight of differentiation in all directions, which correspond to the statistics of large particle motions in all directions. This study numerically investigates the presence of super- Fickian solute transport through simulated two-dimensional fracture networks. An ensemble of networks is gen

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

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

Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subjectmore » to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

PubMed

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H(+)/H2 level defining the standard hydrogen electrode, the OH(-)/OH(∗) level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH(∗) level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

NASA Astrophysics Data System (ADS)

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-01

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall

A Baroclinic Nocturnal Low-Level Jet over the Great Plains

NASA Astrophysics Data System (ADS)

Shapiro, A.; Gebauer, J.; Fedorovich, E.

2016-12-01

The nocturnal low-level jet (LLJ) is a warm-season atmospheric boundary layer phenomenon common to the Great Plains of the United States and other places worldwide. Low-level jets develop around sunset in fair weather conditions conducive to strong radiative cooling and reach peak intensity in the pre-dawn hours. Key precursors to their formation are the establishment of a strongly turbulent dry convective boundary layer during the afternoon and a rapid cessation of the turbulence during the early evening transition. The two main physical mechanisms underpinning the generation of nocturnal low-level jets over the Great Plains are associated with diurnal variations in turbulent mixing (Blackadar mechanism) and in heating/cooling of the gently sloping terrain (Holton mechanism). These two mechanisms were recently combined within a single unified theory (Shapiro et al. 2016) in which analytical solutions of the Boussinesq equations of motion and thermal energy were obtained. In the present study we apply the unified theory to the case where the free-atmosphere geostrophic wind is zero, and there is strong daytime heating of the slope. When appropriately tuned, the analytical model predicts the low elevation (jet nose within 250 m of the ground) and strong wind maximum (> 15 m/s) characteristic of the strongly baroclinic jet observed over northern Kansas on 10 June 2015 during Intensive Observing Period 7 of the Plains Elevated Convection at Night (PECAN) field experiment. Although there is generally good agreement between the tuned model and observations (including soundings and aircraft data), our main interest is in investigating the profound roles of the free-atmosphere stratification, daytime heating, and daytime/nighttime mixing on jet strength and structure.

Laser-induced fluorescence spectrometer based on tunable color center laser for low-impurity-solution diagnostic and analysis

NASA Astrophysics Data System (ADS)

Basiev, Tasoltan T.; Fedorov, Vladimir V.; Karasik, Alexander Y.; Lin'kov, S. I.; Orlovskii, Yurii V.; Osiko, Vyacheslav V.; Panov, Vitaly A.; Prokhorov, Alexander M.; Vorob'ev, Ivan N.; Zverev, Peter G.

1996-11-01

Solid state (SS) tunable LiF:F2 color center laser with second and fourth harmonic generation for visible and ultra violet spectral ranges was developed for the laser induced fluorescence spectroscopy (LIFS). The construction and properties of excitation, registration and flame atomization systems for water solution diagnostic are discussed. The testing experiment with low iron concentrated water sample exhibits ultrahigh sensitivity which was estimated to be 0.05 ppb in our set-up. The SS LIFS spectrometer developed is usable to measure more than 42 metal elements in solution on the ppm, ppb level for various medical and biological applications.

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

NASA Astrophysics Data System (ADS)

Lin, Yuchun; Baumketner, Andrij; Deng, Shaozhong; Xu, Zhenli; Jacobs, Donald; Cai, Wei

2009-10-01

In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it is most needed. Solvent outside of the cavity is modeled as a dielectric continuum whose effect on the solute is treated through the reaction field corrections. With this explicit/implicit model, the electrostatic potential represents a solute molecule in an infinite bath of solvent, thus avoiding unphysical interactions between periodic images of the solute commonly used in the lattice-sum explicit solvent simulations. For improved computational efficiency, our model employs an accurate and efficient multiple-image charge method to compute reaction fields together with the fast multipole method for the direct Coulomb interactions. To minimize the surface effects, periodic boundary conditions are employed for nonelectrostatic interactions. The proposed model is applied to study liquid water. The effect of model parameters, which include the size of the cavity, the number of image charges used to compute reaction field, and the thickness of the buffer layer, is investigated in comparison with the particle-mesh Ewald simulations as a reference. An optimal set of parameters is obtained that allows for a faithful representation of many structural, dielectric, and dynamic properties of the simulated water, while maintaining manageable computational cost. With controlled and adjustable accuracy of the multiple-image charge representation of the reaction field, it is concluded that the employed model achieves convergence with only one image charge in the case of pure water. Future applications to pKa calculations, conformational sampling of solvated biomolecules and electrolyte solutions are briefly discussed.

The role of deep convection and nocturnal low-level jets for dust emission in summertime West Africa: Estimates from convection-permitting simulations

PubMed Central

Heinold, B; Knippertz, P; Marsham, JH; Fiedler, S; Dixon, NS; Schepanski, K; Laurent, B; Tegen, I

2013-01-01

[1] Convective cold pools and the breakdown of nocturnal low-level jets (NLLJs) are key meteorological drivers of dust emission over summertime West Africa, the world’s largest dust source. This study is the first to quantify their relative contributions and physical interrelations using objective detection algorithms and an off-line dust emission model applied to convection-permitting simulations from the Met Office Unified Model. The study period covers 25 July to 02 September 2006. All estimates may therefore vary on an interannual basis. The main conclusions are as follows: (a) approximately 40% of the dust emissions are from NLLJs, 40% from cold pools, and 20% from unidentified processes (dry convection, land-sea and mountain circulations); (b) more than half of the cold-pool emissions are linked to a newly identified mechanism where aged cold pools form a jet above the nocturnal stable layer; (c) 50% of the dust emissions occur from 1500 to 0200 LT with a minimum around sunrise and after midday, and 60% of the morning-to-noon emissions occur under clear skies, but only 10% of the afternoon-to-nighttime emissions, suggesting large biases in satellite retrievals; (d) considering precipitation and soil moisture effects, cold-pool emissions are reduced by 15%; and (e) models with parameterized convection show substantially less cold-pool emissions but have larger NLLJ contributions. The results are much more sensitive to whether convection is parameterized or explicit than to the choice of the land-surface characterization, which generally is a large source of uncertainty. This study demonstrates the need of realistically representing moist convection and stable nighttime conditions for dust modeling. Citation: Heinold, B., P. Knippertz, J. H. Marsham, S. Fiedler, N. S. Dixon, K. Schepanski, B. Laurent, and I. Tegen (2013), The role of deep convection and nocturnal low-level jets for dust emission in summertime West Africa: Estimates from convection

WATSFAR: numerical simulation of soil WATer and Solute fluxes using a FAst and Robust method

NASA Astrophysics Data System (ADS)

Crevoisier, David; Voltz, Marc

2013-04-01

To simulate the evolution of hydro- and agro-systems, numerous spatialised models are based on a multi-local approach and improvement of simulation accuracy by data-assimilation techniques are now used in many application field. The latest acquisition techniques provide a large amount of experimental data, which increase the efficiency of parameters estimation and inverse modelling approaches. In turn simulations are often run on large temporal and spatial domains which requires a large number of model runs. Eventually, despite the regular increase in computing capacities, the development of fast and robust methods describing the evolution of saturated-unsaturated soil water and solute fluxes is still a challenge. Ross (2003, Agron J; 95:1352-1361) proposed a method, solving 1D Richards' and convection-diffusion equation, that fulfil these characteristics. The method is based on a non iterative approach which reduces the numerical divergence risks and allows the use of coarser spatial and temporal discretisations, while assuring a satisfying accuracy of the results. Crevoisier et al. (2009, Adv Wat Res; 32:936-947) proposed some technical improvements and validated this method on a wider range of agro- pedo- climatic situations. In this poster, we present the simulation code WATSFAR which generalises the Ross method to other mathematical representations of soil water retention curve (i.e. standard and modified van Genuchten model) and includes a dual permeability context (preferential fluxes) for both water and solute transfers. The situations tested are those known to be the less favourable when using standard numerical methods: fine textured and extremely dry soils, intense rainfall and solute fluxes, soils near saturation, ... The results of WATSFAR have been compared with the standard finite element model Hydrus. The analysis of these comparisons highlights two main advantages for WATSFAR, i) robustness: even on fine textured soil or high water and solute

Improving America's health requires community-level solutions: Folsom revisited.

PubMed

2012-08-15

Amidst sweeping changes to health care in the 1960s, the broadly influential Folsom Commission report, "Health is a Community Affair," never fully achieved its vision of galvanizing the creation of Communities of Solution, which were empowered to improve health at the local level. Passage of health care reform, and persistent concern over poor health outcomes despite runaway spending, contemporizes Folsom's call for nationally supported and evaluated, but community-driven, solutions to the nation's health care challenges.

Comparison of three-dimensional poisson solution methods for particle-based simulation and inhomogeneous dielectrics.

PubMed

Berti, Claudio; Gillespie, Dirk; Bardhan, Jaydeep P; Eisenberg, Robert S; Fiegna, Claudio

2012-07-01

Particle-based simulation represents a powerful approach to modeling physical systems in electronics, molecular biology, and chemical physics. Accounting for the interactions occurring among charged particles requires an accurate and efficient solution of Poisson's equation. For a system of discrete charges with inhomogeneous dielectrics, i.e., a system with discontinuities in the permittivity, the boundary element method (BEM) is frequently adopted. It provides the solution of Poisson's equation, accounting for polarization effects due to the discontinuity in the permittivity by computing the induced charges at the dielectric boundaries. In this framework, the total electrostatic potential is then found by superimposing the elemental contributions from both source and induced charges. In this paper, we present a comparison between two BEMs to solve a boundary-integral formulation of Poisson's equation, with emphasis on the BEMs' suitability for particle-based simulations in terms of solution accuracy and computation speed. The two approaches are the collocation and qualocation methods. Collocation is implemented following the induced-charge computation method of D. Boda et al. [J. Chem. Phys. 125, 034901 (2006)]. The qualocation method is described by J. Tausch et al. [IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 20, 1398 (2001)]. These approaches are studied using both flat and curved surface elements to discretize the dielectric boundary, using two challenging test cases: a dielectric sphere embedded in a different dielectric medium and a toy model of an ion channel. Earlier comparisons of the two BEM approaches did not address curved surface elements or semiatomistic models of ion channels. Our results support the earlier findings that for flat-element calculations, qualocation is always significantly more accurate than collocation. On the other hand, when the dielectric boundary is discretized with curved surface elements, the

Low-G simulation in mammalian research

NASA Technical Reports Server (NTRS)

Sandler, H.

1982-01-01

After a review of space-flight research concerning the effects of weightlessness on mammals, the paper reviews various methods of low-G simulation. Consideration is given to water immersion; bed rest, chair rest, and confinement; immobilization; and partial body-support systems. Countermeasures to offset the effects of weightlessness are also discussed.

Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Results of simulations

NASA Astrophysics Data System (ADS)

Caillol, J. M.; Levesque, D.

1992-01-01

The reliability and the efficiency of a new method suitable for the simulations of dielectric fluids and ionic solutions is established by numerical computations. The efficiency depends on the use of a simulation cell which is the surface of a four-dimensional sphere. The reliability originates from a charge-charge potential solution of the Poisson equation in this confining volume. The computation time, for systems of a few hundred molecules, is reduced by a factor of 2 or 3 compared to this of a simulation performed in a cubic volume with periodic boundary conditions and the Ewald charge-charge potential.

Simulating 3D deformation using connected polygons

NASA Astrophysics Data System (ADS)

Tarigan, J. T.; Jaya, I.; Hardi, S. M.; Zamzami, E. M.

2018-03-01

In modern 3D application, interaction between user and the virtual world is one of an important factor to increase the realism. This interaction can be visualized in many forms; one of them is object deformation. There are many ways to simulate object deformation in virtual 3D world; each comes with different level of realism and performance. Our objective is to present a new method to simulate object deformation by using a graph-connected polygon. In this solution, each object contains multiple level of polygons in different level of volume. The proposed solution focusses on performance rather while maintaining the acceptable level of realism. In this paper, we present the design and implementation of our solution and show that this solution is usable in performance sensitive 3D application such as games and virtual reality.

Sensitive bridge circuit measures conductance of low-conductivity electrolyte solutions

NASA Technical Reports Server (NTRS)

Schmidt, K.

1967-01-01

Compact bridge circuit measures sensitive and accurate conductance of low-conductivity electrolyte solutions. The bridge utilizes a phase sensitive detector to obtain a linear deflection of the null indicator relative to the measured conductance.

Molecular dynamics simulations of domain motions of substrate-free S-adenosyl- L-homocysteine hydrolase in solution.

PubMed

Hu, Chen; Fang, Jianwen; Borchardt, Ronald T; Schowen, Richard L; Kuczera, Krzysztof

2008-04-01

S-Adenosyl-L-homocysteine hydrolase (SAHH) is an enzyme regulating intracellular methylation reactions. The homotetrameric SAHH exists in an open conformation in absence of substrate, while enzyme:inhibitor complexes crystallize in the closed conformation, in which the ligands are engulfed by the protein due to an 18 degrees domain reorientation within each of the four subunits. We present a microscopic description of the structure and dynamics of the substrate-free, NAD(+)-bound SAHH in solution, based on a 15-ns molecular dynamics simulation in explicit solvent. In the trajectory, the four cofactor-binding domains formed a relatively rigid core with structure very similar to the crystal conformation. The four substrate-binding domains, located at the protein exterior, also retained internal structures similar to the crystal, while undergoing large amplitude rigid-body reorientations. The trajectory domain motions exhibited two interesting properties. First, within each subunit the domains fluctuated between open and closed conformations, while at the tetramer level 80% of the domain motions were perpendicular to the direction of the open-to-closed structural transition. Second, the domain reorientations in solution could be represented as a sum of two components, faster, with 20-50 ps correlation time and 3-4 degrees amplitude, and slower, with 8-23 ns correlation time and amplitude of 14-22 degrees . The faster motion is similar to the 1.5 cm(-1) frequency hinge-bending vibrations found in our recent normal mode analysis (Wang et al., Biochemistry 2005;44:7228-7239). The slower motion agrees with fluorescence anisotropy decay measurements, which detected a 10-20 ns domain reorientation of ca. 26 degrees amplitude in the substrate-free enzyme (Wang et al., Biochemistry 2006;45:7778-7786). Our simulations are thus in excellent agreement with experimental data. The simulations allow us to assign the observed nanosecond fluorescence anisotropy signal to fluctuations

Numerical modeling of subsurface radioactive solute transport from waste seepage ponds at the Idaho National Engineering Laboratory

USGS Publications Warehouse

Robertson, John B.

1976-01-01

Aqueous chemical and low-level radioactive effluents have been disposed to seepage ponds since 1952 at the Idaho National Engineering Laboratory. The solutions percolate toward the Snake River Plain aquifer (135 m below) through interlayered basalts and unconsolidated sediments and an extensive zone of ground water perched on a sedimentary layer about 40 m beneath the ponds. A three-segment numerical model was developed to simulate the system, including effects of convection, hydrodynamic dispersion, radioactive decay, and adsorption. Simulated hydraulics and solute migration patterns for all segments agree adequately with the available field data. The model can be used to project subsurface distributions of waste solutes under a variety of assumed conditions for the future. Although chloride and tritium reached the aquifer several years ago, the model analysis suggests that the more easily sorbed solutes, such as cesium-137 and strontium-90, would not reach the aquifer in detectable concentrations within 150 years for the conditions assumed. (Woodard-USGS)

PHAST--a program for simulating ground-water flow, solute transport, and multicomponent geochemical reactions

USGS Publications Warehouse

Parkhurst, David L.; Kipp, Kenneth L.; Engesgaard, Peter; Charlton, Scott R.

2004-01-01

The computer program PHAST simulates multi-component, reactive solute transport in three-dimensional saturated ground-water flow systems. PHAST is a versatile ground-water flow and solute-transport simulator with capabilities to model a wide range of equilibrium and kinetic geochemical reactions. The flow and transport calculations are based on a modified version of HST3D that is restricted to constant fluid density and constant temperature. The geochemical reactions are simulated with the geochemical model PHREEQC, which is embedded in PHAST. PHAST is applicable to the study of natural and contaminated ground-water systems at a variety of scales ranging from laboratory experiments to local and regional field scales. PHAST can be used in studies of migration of nutrients, inorganic and organic contaminants, and radionuclides; in projects such as aquifer storage and recovery or engineered remediation; and in investigations of the natural rock-water interactions in aquifers. PHAST is not appropriate for unsaturated-zone flow, multiphase flow, density-dependent flow, or waters with high ionic strengths. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux, and leaky conditions, as well as the special cases of rivers and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, gases, surface complexation sites, ion exchange sites, and solid solutions; and (3) kinetic reactions with rates that are a function of solution composition. The aqueous model (elements, chemical reactions, and equilibrium constants), minerals, gases, exchangers, surfaces, and rate expressions may be defined or modified by the user. A number of options are available to save results of simulations to output files. The data may be saved in three formats: a format suitable for viewing with a text editor; a

Extension of a Kinetic Approach to Chemical Reactions to Electronic Energy Levels and Reactions Involving Charged Species With Application to DSMC Simulations

NASA Technical Reports Server (NTRS)

Liechty, Derek S.

2013-01-01

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.

Direct Numerical Simulation of Pebble Bed Flows: Database Development and Investigation of Low-Frequency Temporal Instabilities

DOE PAGES

Fick, Lambert H.; Merzari, Elia; Hassan, Yassin A.

2017-02-20

Computational analyses of fluid flow through packed pebble bed domains using the Reynolds-averaged NavierStokes framework have had limited success in the past. Because of a lack of high-fidelity experimental or computational data, optimization of Reynolds-averaged closure models for these geometries has not been extensively developed. In the present study, direct numerical simulation was employed to develop a high-fidelity database that can be used for optimizing Reynolds-averaged closure models for pebble bed flows. A face-centered cubic domain with periodic boundaries was used. Flow was simulated at a Reynolds number of 9308 and cross-verified by using available quasi-DNS data. During the simulations,more » low-frequency instability modes were observed that affected the stationary solution. Furthermore, these instabilities were investigated by using the method of proper orthogonal decomposition, and a correlation was found between the time-dependent asymmetry of the averaged velocity profile data and the behavior of the highest energy eigenmodes.« less

Direct Numerical Simulation of Pebble Bed Flows: Database Development and Investigation of Low-Frequency Temporal Instabilities

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

Fick, Lambert H.; Merzari, Elia; Hassan, Yassin A.

Computational analyses of fluid flow through packed pebble bed domains using the Reynolds-averaged NavierStokes framework have had limited success in the past. Because of a lack of high-fidelity experimental or computational data, optimization of Reynolds-averaged closure models for these geometries has not been extensively developed. In the present study, direct numerical simulation was employed to develop a high-fidelity database that can be used for optimizing Reynolds-averaged closure models for pebble bed flows. A face-centered cubic domain with periodic boundaries was used. Flow was simulated at a Reynolds number of 9308 and cross-verified by using available quasi-DNS data. During the simulations,more » low-frequency instability modes were observed that affected the stationary solution. Furthermore, these instabilities were investigated by using the method of proper orthogonal decomposition, and a correlation was found between the time-dependent asymmetry of the averaged velocity profile data and the behavior of the highest energy eigenmodes.« less

Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk along the Bilayer Normal.

PubMed

Neale, Chris; Madill, Chris; Rauscher, Sarah; Pomès, Régis

2013-08-13

All molecular dynamics simulations are susceptible to sampling errors, which degrade the accuracy and precision of observed values. The statistical convergence of simulations containing atomistic lipid bilayers is limited by the slow relaxation of the lipid phase, which can exceed hundreds of nanoseconds. These long conformational autocorrelation times are exacerbated in the presence of charged solutes, which can induce significant distortions of the bilayer structure. Such long relaxation times represent hidden barriers that induce systematic sampling errors in simulations of solute insertion. To identify optimal methods for enhancing sampling efficiency, we quantitatively evaluate convergence rates using generalized ensemble sampling algorithms in calculations of the potential of mean force for the insertion of the ionic side chain analog of arginine in a lipid bilayer. Umbrella sampling (US) is used to restrain solute insertion depth along the bilayer normal, the order parameter commonly used in simulations of molecular solutes in lipid bilayers. When US simulations are modified to conduct random walks along the bilayer normal using a Hamiltonian exchange algorithm, systematic sampling errors are eliminated more rapidly and the rate of statistical convergence of the standard free energy of binding of the solute to the lipid bilayer is increased 3-fold. We compute the ratio of the replica flux transmitted across a defined region of the order parameter to the replica flux that entered that region in Hamiltonian exchange simulations. We show that this quantity, the transmission factor, identifies sampling barriers in degrees of freedom orthogonal to the order parameter. The transmission factor is used to estimate the depth-dependent conformational autocorrelation times of the simulation system, some of which exceed the simulation time, and thereby identify solute insertion depths that are prone to systematic sampling errors and estimate the lower bound of the

MPEG-1 low-cost encoder solution

NASA Astrophysics Data System (ADS)

Grueger, Klaus; Schirrmeister, Frank; Filor, Lutz; von Reventlow, Christian; Schneider, Ulrich; Mueller, Gerriet; Sefzik, Nicolai; Fiedrich, Sven

1995-02-01

A solution for real-time compression of digital YCRCB video data to an MPEG-1 video data stream has been developed. As an additional option, motion JPEG and video telephone streams (H.261) can be generated. For MPEG-1, up to two bidirectional predicted images are supported. The required computational power for motion estimation and DCT/IDCT, memory size and memory bandwidth have been the main challenges. The design uses fast-page-mode memory accesses and requires only one single 80 ns EDO-DRAM with 256 X 16 organization for video encoding. This can be achieved only by using adequate access and coding strategies. The architecture consists of an input processing and filter unit, a memory interface, a motion estimation unit, a motion compensation unit, a DCT unit, a quantization control, a VLC unit and a bus interface. For using the available memory bandwidth by the processing tasks, a fixed schedule for memory accesses has been applied, that can be interrupted for asynchronous events. The motion estimation unit implements a highly sophisticated hierarchical search strategy based on block matching. The DCT unit uses a separated fast-DCT flowgraph realized by a switchable hardware unit for both DCT and IDCT operation. By appropriate multiplexing, only one multiplier is required for: DCT, quantization, inverse quantization, and IDCT. The VLC unit generates the video-stream up to the video sequence layer and is directly coupled with an intelligent bus-interface. Thus, the assembly of video, audio and system data can easily be performed by the host computer. Having a relatively low complexity and only small requirements for DRAM circuits, the developed solution can be applied to low-cost encoding products for consumer electronics.

Semi-analytical solution for the generalized absorbing boundary condition in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Lee, Chung-Shuo; Chen, Yan-Yu; Yu, Chi-Hua; Hsu, Yu-Chuan; Chen, Chuin-Shan

2017-07-01

We present a semi-analytical solution of a time-history kernel for the generalized absorbing boundary condition in molecular dynamics (MD) simulations. To facilitate the kernel derivation, the concept of virtual atoms in real space that can conform with an arbitrary boundary in an arbitrary lattice is adopted. The generalized Langevin equation is regularized using eigenvalue decomposition and, consequently, an analytical expression of an inverse Laplace transform is obtained. With construction of dynamical matrices in the virtual domain, a semi-analytical form of the time-history kernel functions for an arbitrary boundary in an arbitrary lattice can be found. The time-history kernel functions for different crystal lattices are derived to show the generality of the proposed method. Non-equilibrium MD simulations in a triangular lattice with and without the absorbing boundary condition are conducted to demonstrate the validity of the solution.

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

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

Mester, Zoltan; Panagiotopoulos, Athanassios Z., E-mail: azp@princeton.edu

The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions of an ion pair inserted into the solution. Several common non-polarizable water and ion models have been used in the simulations. Gibbs-Duhem equation calculations of the thermodynamic activity of water are used to confirm the thermodynamic consistency of the mean ionic activity coefficients. While the majority of model combinations predict the correct trends in mean ionic activity coefficients, they overestimate their values at high salt concentrations. The solubility predictionsmore » also suffer from inaccuracies, with all models underpredicting the experimental values, some by large factors. These results point to the need for further ion and water model development.« less

Solutes transport characteristics in peritoneal dialysis: variations in glucose and insulin serum levels.

PubMed

da Silva, Dirceu R; Figueiredo, Ana E; Antonello, Ivan C; Poli de Figueiredo, Carlos E; d'Avila, Domingos O

2008-01-01

Differences in small solutes transport rate (SSTR) during peritoneal dialysis (PD) may affect water and solutes removal. Patients with high SSTR must rely on shorter dwell times and increased dialysate glucose concentrations to keep fluid balance. Glucose absorption during peritoneal dialysis (PD), besides affecting glucose and insulin metabolism, may induce weight gain. The study aimed at examining acute glucose and insulin serum level changes and other potential relationships in PD patients with diverse SSTR. This cross-sectional study used a modified peritoneal equilibration test (PET) that enrolled 34 prevalent PD patients. Zero, 15, 30, 60, 120, 180, and 240-minute glucose and insulin serum levels were measured. Insulin resistance index was assessed by the homeostasis model assessment (HOMA-IR) formula. SSTR categories were classified by quartiles of the four-hour dialysate/serum creatinine ratio (D(4)/P(Cr)). Demographic and clinical variables were evaluated, and the body mass index (BMI) was estimated. Correlations among variables of interest and categories of SSTR were explored. Glucose serum levels were significantly different at 15, 30, and 60 minutes between high and low SSTR categories (p = 0.014, 0.009, and 0.022). Increased BMI (25.5 +/- 5.1) and insulin resistance [HOMA-IR = 2.60 (1.40-4.23)] were evidenced overall. Very strong to moderate correlations between insulin levels along the PET and HOMA-IR (r = 0.973, 0.834, 0.766, 0.728, 0.843, 0.857, 0.882) and BMI (r = 0.562, 0.459, 0.417, 0.370, 0.508, 0.514, 0.483) were disclosed. CONCLUSIONS; Early glucose serum levels were associated with SSTR during a PET. Overweight or obesity and insulin resistance were prevalent. An association between insulin serum levels and BMI was demonstrated.

Simulating low-flow conditions in an arctic watershed using WaSiM

NASA Astrophysics Data System (ADS)

Daanen, R. P.; Gaedeke, A.; Liljedahl, A. K.; Arp, C. D.; Whitman, M. S.; Jones, B. M.; Cai, L.; Alexeev, V. A.

2017-12-01

The goal of this study is to identify the magnitude, timing, and duration of low-flow conditions under scenarios of summer drought throughout the 4500-km2 Fish Creek watershed, which is set entirely on the Arctic Coastal Plain of northern Alaska. The hydrologic response of streams in this region to drought conditions is not well understood, but likely varies by stream size, upstream lake extent, and geologic setting. We used a physically based model, Water Balance Simulation Model (WaSiM) to simulate river discharge, surface runoff, active layer depth, soil temperatures, water levels, groundwater levels, groundwater flow, and snow distribution. We found that 7-day low flows were strongly affected by scenarios of drought or wet conditions. The 10-year-period scenarios were generated by selecting dry or wet years from a reanalysis dataset. Starting conditions for the simulations were based on a control run with average atmospheric conditions. Connectivity of lakes with better feeding conditions for fish significantly decreased in the scenarios of both summer and winter drought. The overall memory of the hydrologic network seems to be on the order of two to three years, based on the time to reach equilibrium hydrological conditions. This suggests that lake level fluctuation and water harvest could have a long-term effect on the connectivity of lakes. Climate change could strongly affect this system, and increased future water use could add more pressure on fish populations. Snowmelt is a major component of the water balance in a typical Arctic watershed and fish tend to migrate to their summer feeding lakes during the spring. Mid-summer periods without significant rainfall prove most limiting on fish movement, and during this time headwater lakes supply the majority of streamflow and are often the habitat destination for foraging fish. Models that predict connectivity of these lakes to downstream networks during low-flow conditions will help identify where lake water

Synthesis of Pt nanoparticles as catalysts of oxygen reduction with microbubble-assisted low-voltage and low-frequency solution plasma processing

NASA Astrophysics Data System (ADS)

Horiguchi, Genki; Chikaoka, Yu; Shiroishi, Hidenobu; Kosaka, Shinpei; Saito, Morihiro; Kameta, Naohiro; Matsuda, Naoki

2018-04-01

In the preparation of metallic nanoparticles by conventional solution plasma (SP) techniques, unstable plasma emission becomes an issue when the voltage and frequency of the waves applied between two electrodes placed in solution are lowered to avoid the boiling of the solution. In this study, we confirm that, in the presence of microbubbles, plasma is generated stably at low voltage (440 V) and low frequency (50-100 Hz) and small-size (≤10 nm) Pt nanoparticles (PtNPs) are synthesized in succession using a flow cell. The smallest PtNPs, ∼3.3 nm in diameter, are obtained using half-wave rectification, a tungsten wire anode, and a platinum wire cathode. The PtNPs are characterized by X-ray diffraction, X-ray photoelectron spectroscopy, transmission electron microscopy, and thermogravimeter-differential thermal analysis. The oxygen reduction reaction (ORR) is investigated in 0.1 M HClO4 solution on carbon-supported PtNPs using a rotating ring-disk electrode. The catalytic activities per initial electrochemical active surface area of the carbon-supported PtNPs synthesized employing the low-voltage, low-frequency (LVLF)-SP technique is higher than that of the commercially available 20 wt% Pt on Vulcan XC-72R. These results indicate that the LVLF-SP technique is a promising approach to producing carbon-supported PtNPs that catalyze ORR with low energy consumption.

A multi-level solution algorithm for steady-state Markov chains

NASA Technical Reports Server (NTRS)

Horton, Graham; Leutenegger, Scott T.

1993-01-01

A new iterative algorithm, the multi-level algorithm, for the numerical solution of steady state Markov chains is presented. The method utilizes a set of recursively coarsened representations of the original system to achieve accelerated convergence. It is motivated by multigrid methods, which are widely used for fast solution of partial differential equations. Initial results of numerical experiments are reported, showing significant reductions in computation time, often an order of magnitude or more, relative to the Gauss-Seidel and optimal SOR algorithms for a variety of test problems. The multi-level method is compared and contrasted with the iterative aggregation-disaggregation algorithm of Takahashi.

Low-level wind response to mesoscale pressure systems

NASA Astrophysics Data System (ADS)

Garratt, J. R.; Physick, W. L.

1983-09-01

Observations are presented which show a strong correlation between low-level wind behaviour (e.g., rotation near the surface) and the passage of mesoscale pressure systems. The latter are associated with frontal transition zones, are dominated by a pressure-jump line and a mesoscale high pressure area, and produce locally large horizontal pressure gradients. The wind observations are simulated by specifying a time sequence of perturbation pressure gradient and subsequently solving the vertically-integrated momentum equations with appropriate initial conditions. Very good agreement is found between observed and calculated winds; in particular, (i) a 360 ° rotation in wind on passage of the mesoscale high; (ii) wind-shift lines produced dynamically by the pressure-jump line; (iii) rapid linear increase in wind speed on passage of the pressure jump.

Existence and numerical simulation of periodic traveling wave solutions to the Casimir equation for the Ito system

NASA Astrophysics Data System (ADS)

Abbasbandy, S.; Van Gorder, R. A.; Hajiketabi, M.; Mesrizadeh, M.

2015-10-01

We consider traveling wave solutions to the Casimir equation for the Ito system (a two-field extension of the KdV equation). These traveling waves are governed by a nonlinear initial value problem with an interesting nonlinearity (which actually amplifies in magnitude as the size of the solution becomes small). The nonlinear problem is parameterized by two initial constant values, and we demonstrate that the existence of solutions is strongly tied to these parameter values. For our interests, we are concerned with positive, bounded, periodic wave solutions. We are able to classify parameter regimes which admit such solutions in full generality, thereby obtaining a nice existence result. Using the existence result, we are then able to numerically simulate the positive, bounded, periodic solutions. We elect to employ a group preserving scheme in order to numerically study these solutions, and an outline of this approach is provided. The numerical simulations serve to illustrate the properties of these solutions predicted analytically through the existence result. Physically, these results demonstrate the existence of a type of space-periodic structure in the Casimir equation for the Ito model, which propagates as a traveling wave.

Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations.

PubMed

Li, Hui-Ji; Yan, Dan; Cai, Hou-Qin; Yi, Hai-Bo; Min, Xiao-Bo; Xia, Fei-Fei

2017-05-10

The molecular structure of growth units building crystals is a fundamental issue in the crystallization processes from aqueous solutions. In this work, a systematic investigation of pre-nucleation clusters and their hydration characteristics in aqueous CaSO 4 solutions was performed using ab initio calculations and molecular dynamics (MD) simulations. The results of ab initio calculations and MD simulations indicate that the dominant species in aqueous CaSO 4 solutions are monodentate ion-associated structures. Compared with charged ion clusters, neutral clusters are more likely to be present in an aqueous CaSO 4 solution. Neutral (CaSO 4 ) m clusters are probably the growth units involved in the pre-nucleation or crystallization processes. Meanwhile, hydration behavior around ion associated species in aqueous CaSO 4 solutions plays an important role in related phase/polymorphism selections. Upon ion clustering, the residence of some water molecules around Ca 2+ in ion-associated species is weakened while that of some bridging waters is enhanced due to dual interaction by Ca 2+ and SO 4 2- . Some phase/polymorphism selections can be achieved in aqueous CaSO 4 solutions by controlling the hydration around pre-nucleation clusters. Moreover, the association trend between calcium and sulfate is found to be relatively strong, which hints at the low solubility of calcium sulfate in water.

Determination of Low Level Alpha and Beta Emitters Using Liquid-Liquid Extraction and a Liquid Scintillation Spectrometer

NASA Astrophysics Data System (ADS)

Yu, Yu-Fu; BjØRnstad, H. E.; Salbu, B.

Two radiochemical procedures for determination of low level strontium-90 and plutonium-239+240 in environmental and biological materials using combined selective solvent extraction with low level liquid scintillation counting have been presented. Y-90, the daughter nuclide of Sr-90, and Pu-239+240 are selectively extracted from nitric acid solution into 5% di(-2ethylhexyl)phosphoric acid (HDEHP) in toluene and the radionuclides of interest in organic phase are counted with an ultra low level scintillation counter "Quantulus". The lower detection limits for Sr-90 and Pu-239+240 are estimated to be 20 mBq and 0.3 mBq respectively. The developed procedures have been tested for soma environmental and biological samples and the preminarly results show that they are more simple and time-saving than traditional methods.

A visible Chinese human-combined Monte Carlo simulation study on low-level light therapy of stroke

NASA Astrophysics Data System (ADS)

Wang, Pengbo; Pan, Boan; Zhong, Fulin; Li, Ting

2017-02-01

Stroke is a devastating disease, which is the third leading cause of death and disability worldwide. Although the incidence of stroke increases progressively with age, morbidity among young and middle-aged adults is increasing annually. Medications nevertheless remain the bulwarks of stroke. The treatment is ineffective, speculative and has a long treatment cycle. The function of acupuncture and moxibustion, which are potential therapeutic tools for stroke, is still controversial. Recently, Low-level light therapy (LLLT) has been demonstrated potent in vivo efficacy for treatment of ischemic conditions of acute myocardial infraction and stroke in multiple validated animal models. Optimum LLLT treatment has a dominant influence on therapy of stroke. While more than a thousand clinical trials have been halted, only a few trials on animals have been reported. We addressed this issue by simulating near-infrared light propagation with accurate visible Chinese human head by Monte Carlo modeling. The visible human head embody region of atherosclerotic plaques in head. Through comparing the light propagation of different light illumination, we can get a precise, optimized and straightforward treatment. Here, we developed a LLLT helmet for treating stroke depend on near-infrared light. There are more than 30 LED arrays in in multi-layered 3D printed helmet. Each LED array has independent water-cooling module and can be adjusted to touch the head of different subjects based on Electro pneumatic module. Moreover, the software provides the setup of illumination parameters and 3D distribution of light fluence rate distribution in human brain.

[Effect of simulated heavy metal leaching solution of electroplating sludge on the bioactivity of Acidithiobacillus ferrooxidans].

PubMed

Xie, Xin-Yuan; Sun, Pei-De; Lou, Ju-Qing; Guo, Mao-Xin; Ma, Wang-Gang

2013-01-01

An Acidithiobacillus ferrooxidans strain WZ-1 was isolated from the tannery sludge in Wenzhou, Zhejiang Province in China. The cell of WZ-1 strain is Gram negative and rod-shaped, its 16S rDNA sequence is closely related to that of Acidithiobacillus ferrooxidans ATCC23270 with 99% similarity. These results reveal that WZ-1 is a strain of Acidithiobacillus ferrooxidans. The effects of Ni2+, Cr3+, Cu2+, Zn2+ and 5 kinds of simulated leaching solutions of electroplating sludge on the bioactivity of Fe2+ oxidation and apparent respiratory rate of WZ-1 were investigated. The results showed that Ni2+ and Cr3+ did not have any influence on the bioactivity of WZ-1 at concentrations of 5.0 g x L(-1) and 0.1 g x L(-1), respectively. WZ-1 showed tolerance to high levels of Ni2+, Zn2+ (about 30.0 g x L(-1)), but it had lower tolerance to Cr3+ and Cu2+ (0.1 g x L(-1) Cr3+ and 2.5 g x L(-1) Cu2+). Different kinds of simulated leaching solution of electroplating sludge had significant differences in terms of their effects on the bioactivity of WZ-1 with a sequence of Cu/Ni/Cr/Zn > Cu/Ni/Zn > Cu/Cr/Zn > Cu/Ni/Cr > Ni/Cr/Zn.

High-Fidelity Three-Dimensional Simulation of the GE90

NASA Technical Reports Server (NTRS)

Turner, Mark G.; Norris, Andrew; Veres, Josphe P.

2004-01-01

A full-engine simulation of the three-dimensional flow in the GE90 94B high-bypass ratio turbofan engine has been achieved. It would take less than 11 hr of wall clock time if starting from scratch through the exploitation of parallel processing. The simulation of the compressor components, the cooled high-pressure turbine, and the low-pressure turbine was performed using the APNASA turbomachinery flow code. The combustor flow and chemistry were simulated using the National Combustor Code (NCC). The engine simulation matches the engine thermodynamic cycle for a sea-level takeoff condition. The simulation is started at the inlet of the fan and progresses downstream. Comparisons with the cycle point are presented. A detailed look at the blockage in the turbomachinery is presented as one measure to assess and view the solution and the multistage interaction effects.

Temperature and solute-transport simulation in streamflow using a Lagrangian reference frame

USGS Publications Warehouse

Jobson, Harvey E.

1980-01-01

A computer program for simulating one-dimensional, unsteady temperature and solute transport in a river has been developed and documented for general use. The solution approach to the convective-diffusion equation uses a moving reference frame (Lagrangian) which greatly simplifies the mathematics of the solution procedure and dramatically reduces errors caused by numerical dispersion. The model documentation is presented as a series of four programs of increasing complexity. The conservative transport model can be used to route a single conservative substance. The simplified temperature model is used to predict water temperature in rivers when only temperature and windspeed data are available. The complete temperature model is highly accurate but requires rather complete meteorological data. Finally, the 10-parameter model can be used to route as many as 10 interacting constituents through a river reach. (USGS)

Structure of a microbial community in soil after prolonged addition of low levels of simulated acid rain

PubMed

Pennanen; Fritze; Vanhala; Kiikkila; Neuvonen; Baath

1998-06-01

Humus samples were collected 12 growing seasons after the start of a simulated acid rain experiment situated in the subarctic environment. The acid rain was simulated with H2SO4, a combination of H2SO4 and HNO3, and HNO3 at two levels of moderate acidic loads close to the natural anthropogenic pollution levels of southern Scandinavia. The higher levels of acid applications resulted in acidification, as defined by humus chemistry. The concentrations of base cations decreased, while the concentrations of exchangeable H+, Al, and Fe increased. Humus pH decreased from 3.83 to 3.65. Basal respiration decreased with decreasing humus pH, and total microbial biomass, measured by substrate-induced respiration and total amount of phospholipid fatty acids (PLFA), decreased slightly. An altered PLFA pattern indicated a change in the microbial community structure at the higher levels of acid applications. In general, branched fatty acids, typical of gram-positive bacteria, increased in the acid plots. PLFA analysis performed on the bacterial community growing on agar plates also showed that the relative amount of PLFA specific for gram-positive bacteria increased due to the acidification. The changed bacterial community was adapted to the more acidic environment in the acid-treated plots, even though bacterial growth rates, estimated by thymidine and leucine incorporation, decreased with pH. Fungal activity (measured as acetate incorporation into ergosterol) was not affected. This result indicates that bacteria were more affected than fungi by the acidification. The capacity of the bacterial community to utilize 95 different carbon sources was variable and only showed weak correlations to pH. Differences in the toxicities of H2SO4 and HNO3 for the microbial community were not found.

Evaluation of high-level clouds in cloud resolving model simulations with ARM and KWAJEX observations

DOE PAGES

Liu, Zheng; Muhlbauer, Andreas; Ackerman, Thomas

2015-11-05

In this paper, we evaluate high-level clouds in a cloud resolving model during two convective cases, ARM9707 and KWAJEX. The simulated joint histograms of cloud occurrence and radar reflectivity compare well with cloud radar and satellite observations when using a two-moment microphysics scheme. However, simulations performed with a single moment microphysical scheme exhibit low biases of approximately 20 dB. During convective events, two-moment microphysical overestimate the amount of high-level cloud and one-moment microphysics precipitate too readily and underestimate the amount and height of high-level cloud. For ARM9707, persistent large positive biases in high-level cloud are found, which are not sensitivemore » to changes in ice particle fall velocity and ice nuclei number concentration in the two-moment microphysics. These biases are caused by biases in large-scale forcing and maintained by the periodic lateral boundary conditions. The combined effects include significant biases in high-level cloud amount, radiation, and high sensitivity of cloud amount to nudging time scale in both convective cases. The high sensitivity of high-level cloud amount to the thermodynamic nudging time scale suggests that thermodynamic nudging can be a powerful ‘‘tuning’’ parameter for the simulated cloud and radiation but should be applied with caution. The role of the periodic lateral boundary conditions in reinforcing the biases in cloud and radiation suggests that reducing the uncertainty in the large-scale forcing in high levels is important for similar convective cases and has far reaching implications for simulating high-level clouds in super-parameterized global climate models such as the multiscale modeling framework.« less

Gradient augmented level set method for phase change simulations

NASA Astrophysics Data System (ADS)

Anumolu, Lakshman; Trujillo, Mario F.

2018-01-01

A numerical method for the simulation of two-phase flow with phase change based on the Gradient-Augmented-Level-set (GALS) strategy is presented. Sharp capturing of the vaporization process is enabled by: i) identification of the vapor-liquid interface, Γ (t), at the subgrid level, ii) discontinuous treatment of thermal physical properties (except for μ), and iii) enforcement of mass, momentum, and energy jump conditions, where the gradients of the dependent variables are obtained at Γ (t) and are consistent with their analytical expression, i.e. no local averaging is applied. Treatment of the jump in velocity and pressure at Γ (t) is achieved using the Ghost Fluid Method. The solution of the energy equation employs the sub-grid knowledge of Γ (t) to discretize the temperature Laplacian using second-order one-sided differences, i.e. the numerical stencil completely resides within each respective phase. To carefully evaluate the benefits or disadvantages of the GALS approach, the standard level set method is implemented and compared against the GALS predictions. The results show the expected trend that interface identification and transport are predicted noticeably better with GALS over the standard level set. This benefit carries over to the prediction of the Laplacian and temperature gradients in the neighborhood of the interface, which are directly linked to the calculation of the vaporization rate. However, when combining the calculation of interface transport and reinitialization with two-phase momentum and energy, the benefits of GALS are to some extent neutralized, and the causes for this behavior are identified and analyzed. Overall the additional computational costs associated with GALS are almost the same as those using the standard level set technique.

Simulation of inclined air showers

NASA Astrophysics Data System (ADS)

Dorofeev, Alexei V.

The purpose of this research is simulation of Horizontal Air Showers (HAS) - Extensive Air Showers (EAS), where the cascade of particles is initiated by a primary particle with Ultra High Energy, entering the atmosphere of the Earth at zenith angles more than 70°. Particles from these HAS are detected at the ground level by the Surface Detector part of the Auger Observatory. Existing simulation models (most of them are Monte-Carlo) have limitations which come from the fact that one can't follow each and every particle and interaction in the EAS. The proposed model is a semi-analytic solution to the cascade equations, which incorporates probability functions for the most advanced hadronic interaction models available today--UrQMD for the low-energy region and NEXUS for the high energy region.

Charge Behaviors around Oxide Device/Pseudo-Physiological Solution Interface with Molecular Dynamic Simulations

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Shibuta, Yasushi; Sakata, Toshiya

2013-12-01

In this study, we investigated the charge behaviors of ions and water molecules at the oxide device/pseudo-physiological solution interface by use of molecular dynamics (MD) simulations because the detection principle of semiconductor-based biosensors is based on the detection of charge density changes at the oxide sensing surface in physiological environments. In particular, we designed an alpha-quartz (100) surface with some charges corresponding to pH=5.5 so that the ionic behaviors for 500 mM each of Na+ and Cl- around the interface were calculated under the surface condition with charges, considering a real system. As a result of the simulation, we defined the region of Debye length from the calculated potential distribution, in which some parameters such as diffusion coefficient and the vibration of water molecules around the interface differed from those of the bulk solution. The elucidation of the solid/liquid interfacial behaviors by the simulation technique should deepen our understanding of the detection principle of semiconductor-based biosensors and will give guidelines for the design of a bio-interface in the field of biosensing technology, because they cannot be demonstrated experimentally.

"Structure-making" ability of Na+ in dilute aqueous solution: an ONIOM-XS MD simulation study.

PubMed

Sripa, Pattrawan; Tongraar, Anan; Kerdcharoen, Teerakiat

2013-02-28

An ONIOM-XS MD simulation has been performed to characterize the "structure-making" ability of Na(+) in dilute aqueous solution. The region of most interest, i.e., a sphere that includes Na(+) and its surrounding water molecules, was treated at the HF level of accuracy using LANL2DZ and DZP basis sets for the ion and waters, respectively, whereas the rest of the system was described by classical pair potentials. Detailed analyzes of the ONIOM-XS MD trajectories clearly show that Na(+) is able to order the structure of waters in its surroundings, forming two prevalent Na(+)(H(2)O)(5) and Na(+)(H(2)O)(6) species. Interestingly, it is observed that these 5-fold and 6-fold coordinated complexes can convert back and forth with some degrees of flexibility, leading to frequent rearrangements of the Na(+) hydrates as well as numerous attempts of inner-shell water molecules to interchange with waters in the outer region. Such a phenomenon clearly demonstrates the weak "structure-making" ability of Na(+) in aqueous solution.

Contribution of piezometric measurement to knowledge and management of low water levels: examples on the chalk aquifer in the Champagne Ardennes region

NASA Astrophysics Data System (ADS)

Stollsteiner, P.; Bessiere, H.; Nicolas, J.; Allier, D.; Berthet, O.

2015-04-01

This article is based on a BRGM study on piezometric indicators, threshold values of discharge and groundwater levels for the assessment of potentially-exploitable water resources of chalky watersheds. A method for estimating low water levels based on groundwater levels is presented from three examples representing chalk aquifers with different cycles: annual, combined and interannual. The first is located in Picardy and the two others in the Champagne-Ardennes region. Piezometers with annual cycles, used in these examples, are supposed to be representative of the aquifer hydro-dynamics. Except for multi-annual systems, the analysis between discharge measurements at a hydrometric station and groundwater levels measured at a piezometer representative of the main aquifer, leads to relatively precise and satisfactory relationships within a chalky context. These relationships may be useful for monitoring, validation, extension or reconstruction of the low water flow data. On the one hand, they allow definition of the piezometric levels corresponding to the different alert thresholds of river discharges. On the other hand, they clarify the proportions of low surface water flow from runoff or drainage of the aquifer. Finally, these correlations give an assessment of the minimum flow for the coming weeks. However, these correlations cannot be used to optimize the value of the exploitable water resource because it seems to be difficult to integrate the value of the effective rainfall that could occur during the draining period. Moreover, in the case of multi-annual systems, the solution is to attempt a comprehensive system modelling and, if it is satisfactory, using the simulated values to get rid of parasites or running the model for forecasting purposes.

Assessment of Flood Mitigation Solutions Using a Hydrological Model and Refined 2D Hydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Khuat Duy, B.; Archambeau, P.; Dewals, B. J.; Erpicum, S.; Pirotton, M.

2009-04-01

Following recurrent inundation problems on the Berwinne catchment, in Belgium, a combined hydrologic and hydrodynamic study has been carried out in order to find adequate solutions for the floods mitigation. Thanks to detailed 2D simulations, the effectiveness of the solutions can be assessed not only in terms of discharge and height reductions in the river, but also with other aspects such as the inundated surfaces reduction and the decrease of inundated buildings and roads. The study is carried out in successive phases. First, the hydrological runoffs are generated using a physically based and spatially distributed multi-layer model solving depth-integrated equations for overland flow, subsurface flow and baseflow. Real floods events are simulated using rainfall series collected at 8 stations (over 20 years of available data). The hydrological inputs are routed through the river network (and through the sewage network if relevant) with the 1D component of the modelling system, which solves the Saint-Venant equations for both free-surface and pressurized flows in a unified way. On the main part of the river, the measured river cross-sections are included in the modelling, and existing structures along the river (such as bridges, sluices or pipes) are modelled explicitely with specific cross sections. Two gauging stations with over 15 years of continuous measurements allow the calibration of both the hydrologic and hydrodynamic models. Second, the flood mitigation solutions are tested in the simulations in the case of an extreme flooding event, and their effects are assessed using detailed 2D simulations on a few selected sensitive areas. The digital elevation model comes from an airborne laser survey with a spatial resolution of 1 point per square metre and is completed in the river bed with a bathymetry interpolated from cross-section data. The upstream discharge is extracted from the 1D simulation for the selected rainfall event. The study carried out with this

Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution.

PubMed

Starovoytov, Oleg N; Borodin, Oleg; Bedrov, Dmitry; Smith, Grant D

2011-06-14

We have developed a quantum chemistry-based polarizable potential for poly(ethylene oxide) (PEO) in aqueous solution based on the APPLE&P polarizable ether and the SWM4-DP polarizable water models. Ether-water interactions were parametrized to reproduce the binding energy of water with 1,2-dimethoxyethane (DME) determined from high-level quantum chemistry calculations. Simulations of DME-water and PEO-water solutions at room temperature using the new polarizable potentials yielded thermodynamic properties in good agreement with experimental results. The predicted miscibility of PEO and water as a function of the temperature was found to be strongly correlated with the predicted free energy of solvation of DME. The developed nonbonded force field parameters were found to be transferrable to poly(propylene oxide) (PPO), as confirmed by capturing, at least qualitatively, the miscibility of PPO in water as a function of the molecular weight.

Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

PubMed

Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

2015-08-03

We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics simulation study of hydrogen bonding in aqueous poly(ethylene oxide) solutions.

PubMed

Smith, G D; Bedrov, D; Borodin, O

2000-12-25

A molecular dynamics simulation study of hydrogen bonding in poly(ethylene oxide) (PEO)/water solutions was performed. PEO-water and water-water hydrogen bonding manifested complex dependence on both composition and temperature. Strong water clustering in concentrated solutions was seen. Saturation of hydrogen bonding at w(p) approximately equal to 0.5 and a dramatic decrease in PEO-water hydrogen bonding with increasing temperature, consistent with experimentally observed closed-loop phase behavior, were observed. Little tendency toward intermolecular bridging of PEO chains by water molecules was seen.

Numerical solutions of atmospheric flow over semielliptical simulated hills

NASA Technical Reports Server (NTRS)

Shieh, C. F.; Frost, W.

1981-01-01

Atmospheric motion over obstacles on plane surfaces to compute simulated wind fields over terrain features was studied. Semielliptical, two dimensional geometry and numerical simulation of flow over rectangular geometries is also discussed. The partial differential equations for the vorticity, stream function, turbulence kinetic energy, and turbulence length scale were solved by a finite difference technique. The mechanism of flow separation induced by a semiellipse is the same as flow over a gradually sloping surface for which the flow separation is caused by the interaction between the viscous force, the pressure force, and the turbulence level. For flow over bluff bodies, a downstream recirculation bubble is created which increases the aspect ratio and/or the turbulence level results in flow reattachment close behind the obstacle.

ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions

PubMed Central

Vitalis, Andreas; Pappu, Rohit V.

2009-01-01

A new implicit solvation model for use in Monte Carlo simulations of polypeptides is introduced. The model is termed ABSINTH for self-Assembly of Biomolecules Studied by an Implicit, Novel, and Tunable Hamiltonian. It is designed primarily for simulating conformational equilibria and oligomerization reactions of intrinsically disordered proteins in aqueous solutions. The paradigm for ABSINTH is conceptually similar to the EEF1 model of Lazaridis and Karplus (Proteins: Struct. Func. Genet., 1999, 35: 133-152). In ABSINTH, the transfer of a polypeptide solute from the gas phase into a continuum solvent is the sum of a direct mean field interaction (DMFI), and a term to model the screening of polar interactions. Polypeptide solutes are decomposed into a set of distinct solvation groups. The DMFI is a sum of contributions from each of the solvation groups, which are analogs of model compounds. Continuum-mediated screening of electrostatic interactions is achieved using a framework similar to the one used for the DMFI. Promising results are shown for a set of test cases. These include the calculation of NMR coupling constants for short peptides, the assessment of the thermal stability of two small proteins, reversible folding of both an alpha-helix and a beta-hairpin forming peptide, and the polymeric properties of intrinsically disordered polyglutamine peptides of varying lengths. The tests reveal that the computational expense for simulations with the ABSINTH implicit solvation model increase by a factor that is in the range of 2.5-5.0 with respect to gas-phase calculations. PMID:18506808

The combined effect of food-simulating solutions, brushing and staining on color stability of composite resins

PubMed Central

Silva, Tânia Mara Da; Sales, Ana Luísa Leme Simões; Pucci, Cesar Rogerio; Borges, Alessandra Bühler; Torres, Carlos Rocha Gomes

2017-01-01

Abstract Objective: This study evaluated the effect of food-simulating media associated with brushing and coffee staining on color stability of different composite resins. Materials and methods: Eighty specimens were prepared for each composite: Grandio SO (Voco), Amaris (Voco), Filtek Z350XT (3M/ESPE), Filtek P90 (3M/ESPE). They were divided into four groups according to food-simulating media for 7 days: artificial saliva (control), heptane, citric acid and ethanol. The composite surface was submitted to 10,950 brushing cycles (200 g load) in an automatic toothbrushing machine. The specimens were darkened with coffee solution at 37 °C for 24 h. After each treatment, color measurements were assessed by spectrophotometry, using CIE L*a*b* system. The overall color change (ΔE) was determined for each specimen at baseline (C1) and after the treatments (food-simulating media immersion/C2, brushing/C3 and dye solution/C4). Data were analyzed by two-way repeated measures ANOVA and Tukey’s tests (p < .05). Results: The results of RM-ANOVA showed significant differences for composites (p = .001), time (p = .001) and chemical degradation (p = .002). The mean of ΔE for composites were: Z350XT (5.39)a, Amaris (3.89)b, Grandio (3.75)bc, P90 (3.36)c. According to food-simulating media: heptane (4.41)a, citric acid (4.24)a, ethanol (4.02)ab, artificial saliva (3.76)b. For the treatments: dye solution (4.53)a, brushing (4.26)a, after food-simulating media (3.52)b. Conclusions: The composite resin Filtek Z350XT showed significantly higher staining than all other composite resin tested. The immersion in heptane and citric acid produced the highest color alteration than other food-simulating media. The exposure of samples to brushing protocols and darkening in coffee solution resulted in significant color alteration of the composite resins. PMID:28642926

Low-cost solution to the grid reliability problem with 100% penetration of intermittent wind, water, and solar for all purposes.

PubMed

Jacobson, Mark Z; Delucchi, Mark A; Cameron, Mary A; Frew, Bethany A

2015-12-08

This study addresses the greatest concern facing the large-scale integration of wind, water, and solar (WWS) into a power grid: the high cost of avoiding load loss caused by WWS variability and uncertainty. It uses a new grid integration model and finds low-cost, no-load-loss, nonunique solutions to this problem on electrification of all US energy sectors (electricity, transportation, heating/cooling, and industry) while accounting for wind and solar time series data from a 3D global weather model that simulates extreme events and competition among wind turbines for available kinetic energy. Solutions are obtained by prioritizing storage for heat (in soil and water); cold (in ice and water); and electricity (in phase-change materials, pumped hydro, hydropower, and hydrogen), and using demand response. No natural gas, biofuels, nuclear power, or stationary batteries are needed. The resulting 2050-2055 US electricity social cost for a full system is much less than for fossil fuels. These results hold for many conditions, suggesting that low-cost, reliable 100% WWS systems should work many places worldwide.

Low-cost solution to the grid reliability problem with 100% penetration of intermittent wind, water, and solar for all purposes

PubMed Central

Jacobson, Mark Z.; Delucchi, Mark A.; Cameron, Mary A.; Frew, Bethany A.

2015-01-01

This study addresses the greatest concern facing the large-scale integration of wind, water, and solar (WWS) into a power grid: the high cost of avoiding load loss caused by WWS variability and uncertainty. It uses a new grid integration model and finds low-cost, no-load-loss, nonunique solutions to this problem on electrification of all US energy sectors (electricity, transportation, heating/cooling, and industry) while accounting for wind and solar time series data from a 3D global weather model that simulates extreme events and competition among wind turbines for available kinetic energy. Solutions are obtained by prioritizing storage for heat (in soil and water); cold (in ice and water); and electricity (in phase-change materials, pumped hydro, hydropower, and hydrogen), and using demand response. No natural gas, biofuels, nuclear power, or stationary batteries are needed. The resulting 2050–2055 US electricity social cost for a full system is much less than for fossil fuels. These results hold for many conditions, suggesting that low-cost, reliable 100% WWS systems should work many places worldwide. PMID:26598655

Novel solutions to low-frequency problems with geometrically designed beam-waveguide systems

NASA Technical Reports Server (NTRS)

Imbriale, W. A.; Esquivel, M. S.; Manshadi, F.

1995-01-01

The poor low-frequency performance of geometrically designed beam-waveguide (BWG) antennas is shown to be caused by the diffraction phase centers being far from the geometrical optics mirror focus, resulting in substantial spillover and defocusing loss. Two novel solutions are proposed: (1) reposition the mirrors to focus low frequencies and redesign the high frequencies to utilize the new mirror positions, and (2) redesign the input feed system to provide an optimum solution for the low frequency. A novel use of the conjugate phase-matching technique is utilized to design the optimum low-frequency feed system, and the new feed system has been implemented in the JPL research and development BWG as part of a dual S-/X-band (2.3 GHz/8.45 GHz) feed system. The new S-band feed system is shown to perform significantly better than the original geometrically designed system.

DSMC Simulation and Experimental Validation of Shock Interaction in Hypersonic Low Density Flow

PubMed Central

2014-01-01

Direct simulation Monte Carlo (DSMC) of shock interaction in hypersonic low density flow is developed. Three collision molecular models, including hard sphere (HS), variable hard sphere (VHS), and variable soft sphere (VSS), are employed in the DSMC study. The simulations of double-cone and Edney's type IV hypersonic shock interactions in low density flow are performed. Comparisons between DSMC and experimental data are conducted. Investigation of the double-cone hypersonic flow shows that three collision molecular models can predict the trend of pressure coefficient and the Stanton number. HS model shows the best agreement between DSMC simulation and experiment among three collision molecular models. Also, it shows that the agreement between DSMC and experiment is generally good for HS and VHS models in Edney's type IV shock interaction. However, it fails in the VSS model. Both double-cone and Edney's type IV shock interaction simulations show that the DSMC errors depend on the Knudsen number and the models employed for intermolecular interaction. With the increase in the Knudsen number, the DSMC error is decreased. The error is the smallest in HS compared with those in the VHS and VSS models. When the Knudsen number is in the level of 10−4, the DSMC errors, for pressure coefficient, the Stanton number, and the scale of interaction region, are controlled within 10%. PMID:24672360

Effects of low-level chronic irradiation on radiosensitivity of mammals: modeling and experimental studies

NASA Astrophysics Data System (ADS)

Smirnova, O. A.; Yonezawa, M.

Effects of low dose rate chronic irradiation on radiosensitivity of mammals mice are studied by experimental and modeling methods Own and reference experiments show that priming chronic low-level short-term and long-term exposures to radiation induce respectively elevated radiosensitivity and lowered radiosensitivity radioresistance in mice The manifestation of these radiosensitization and radioprotection effects are respectively increased and decreased mortality of preirradiated specimens after challenge acute irradiation in comparison with those for previously unexposed ones Taking into account that the reason of the animal death in the experiments was the hematopoietic syndrome the biophysical models of the critical body system hematopoiesis are used to simulate the dynamics of the major hematopoietic lines in mice exposed to challenge acute irradiation following the chronic one Juxtaposition of the modeling results obtained and the relevant experimental data shows that the radiosensitization effect of chronic low-level short-term less than 1 month preirradiation on mice is due to increased radiosensitivity of lymphopoietic granulocytopoietic and erythropoietic systems accompanied by increased or close to the normal level radiosensitivity of thrombocytopoietic system which are induced by the above-indicated exposure In turn the radioprotection effect of chronic low-level long-term more than 1 month preirradiation on mice is caused by decreased radiosensitivity radioresistance of the granulocytopoietic system which

Extremely low-level microwaves attenuate immune imbalance induced by inhalation exposure to low-level toluene in mice.

PubMed

Novoselova, Elena G; Glushkova, Olga V; Khrenov, Maxim O; Novoselova, Tatyana V; Lunin, Sergey M; Fesenko, Eugeny E

2017-05-01

To clarify whether extremely low-level microwaves (MW) alone or in combination with p38 inhibitor affect immune cell responses to inhalation exposure of mice to low-level toluene. The cytokine profile, heat shock proteins expression, and the activity of several signal cascades, namely, NF-κB, SAPK/JNK, IRF-3, p38 MAPK, and TLR4 were measured in spleen lymphocytes of mice treated to air-delivered toluene (0.6 mg/m 3 ) or extremely low-level microwaves (8.15-18 GHz, 1μW/cm 2 , 1 Hz swinging frequency) or combined action of these two factors. A single exposure to air-delivered low-level toluene induced activation of NF-κB, SAPK/JNK, IFR-3, p38 MAPK and TLR4 pathways. Furthermore, air toluene induced the expression of Hsp72 and enhanced IL-1, IL-6, and TNF-α in blood plasma, which is indicative of a pro-inflammatory response. Exposure to MW alone also resulted in the enhancement of the plasma cytokine values (e.g. IL-6, TNF-α, and IFN-γ) and activation of the NF-κB, MAPK p38, and especially the TLR4 pathways in splenic lymphocytes. Paradoxically, pre-exposure to MW partially recovered or normalized the lymphocyte parameters in the toluene-exposed mice, while the p38 inhibitor XI additionally increased protective activity of microwaves by down regulating MAPKs (JNK and p38), IKK, as well as expression of TLR4 and Hsp90-α. The results suggest that exposure to low-intensity MW at specific conditions may recover immune parameters in mice undergoing inhalation exposure to low-level toluene via mechanisms involving cellular signaling.

A monostable piezoelectric energy harvester for broadband low-level excitations

NASA Astrophysics Data System (ADS)

Fan, Kangqi; Tan, Qinxue; Zhang, Yiwei; Liu, Shaohua; Cai, Meiling; Zhu, Yingmin

2018-03-01

This letter presents a monostable piezoelectric energy harvester (PEH) for achieving enhanced energy extraction from low-level excitations. The proposed PEH is realized by introducing symmetric magnetic attraction to a piezoelectric cantilever beam and a pair of stoppers to confine the maximum deflection of the beam. The lumped parameter model of such a system is presented and experimentally validated. Theoretical simulations and experimental measurements demonstrate that the proposed design can bring about a wider operating bandwidth and higher output voltage than the linear PEH. Under a sinusoidal vibration with an amplitude of 3 m/s2, a 54% increase in the operating bandwidth and a 253% increase in the magnitude of output power are achieved compared to its linear counterpart. Moreover, the proposed PEH exhibits rich dynamic features, including the tunable operating bandwidth, adjustable voltage and power levels, and softening hysteresis.

Structural and dynamical properties of the V(3+) ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.

PubMed

Kritayakornupong, Chinapong

2009-12-01

A hybrid ab initio QM/MM molecular dynamics simulation at the Hartree-Fock level has been performed to investigate structural and dynamical parameters of the V(3+) ion in dilute aqueous solution. A distorted octahedral structure with the average V(3+)-O distance of 1.99 A is evaluated from the QM/MM simulation, which is in good agreement with the X-ray data. Several structural parameters such as angular distribution functions, theta- and tilt-angle distributions have been determined to obtain the full description of the hydration structure of the hydrated V(3+). The Jahn-Teller distortions of the V(3+) ion are pronounced in the QM/MM simulation. The mean residence time of 14.5 ps is estimated for the ligand exchange processes in the second hydration shell. (c) 2009 Wiley Periodicals, Inc.

Learning Density in Vanuatu High School with Computer Simulation: Influence of Different Levels of Guidance

ERIC Educational Resources Information Center

Moli, Lemuel; Delserieys, Alice Pedregosa; Impedovo, Maria Antonietta; Castera, Jeremy

2017-01-01

This paper presents a study on discovery learning of scientific concepts with the support of computer simulation. In particular, the paper will focus on the effect of the levels of guidance on students with a low degree of experience in informatics and educational technology. The first stage of this study was to identify the common misconceptions…

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

NASA Astrophysics Data System (ADS)

Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A.

2010-09-01

The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance. Program summaryProgram title: NWChem Catalogue identifier: AEGI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open Source Educational Community License No. of lines in distributed program, including test data, etc.: 11 709 543 No. of bytes in distributed program, including test data, etc.: 680 696 106 Distribution format: tar.gz Programming language: Fortran 77, C Computer: all Linux based workstations and parallel supercomputers, Windows and Apple machines Operating system: Linux, OS X, Windows Has the code been vectorised or parallelized?: Code is parallelized Classification: 2.1, 2.2, 3, 7.3, 7.7, 16.1, 16.2, 16.3, 16.10, 16.13 Nature of problem: Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Solution method: Ground and excited solutions of many-electron Hamiltonian are obtained utilizing density-functional theory, many-body perturbation approach, and coupled cluster expansion. These solutions or a combination thereof with classical descriptions are then used to analyze potential energy surface and perform dynamical simulations. Additional comments: Full

A microbial fuel cell driven capacitive deionization technology for removal of low level dissolved ions.

PubMed

Feng, Cuijie; Hou, Chia-Hung; Chen, Shaohua; Yu, Chang-Ping

2013-04-01

The microbial fuel cell (MFC) is an emerging technology, which uses exoelectrogenic microorganisms to oxidize organic matter in the wastewater to produce electricity. However, the low energy output limits its application in practice. Capacitive deionization (CDI), an electrochemically controlled method for deionization by the adsorption of ions in the electrical double layer region at an electrode-solution interface, requires a low external power supply. Therefore, in this study, we investigated the MFC driven CDI (MFC-CDI) technology to integrate deionization with wastewater treatment and electricity production. Taking advantage of the low potential requirement of CDI, voltage generated from a continuous flow MFC could be used to drive the CDI to achieve removal of the electrolyte to a stable status. The results indicated that among the three connection types of MFCs including single-, series-, and parallel-configuration, the parallel connection of two MFCs resulted in the highest potential (0.63V) applied to CDI and the conductivity removal of NaCl solution was more than 60%. The electrosorption capacities under different electrolyte concentrations of 50, 100 and 150 mg L(-1) were 150, 346 and 295 μg g(-1), respectively. These results suggest that the new MFC-CDI technology, which utilizes energy recovery from the wastewater, has great potential to be an energy saving technology to remove low level dissolved ions from aqueous solutions for the water and wastewater treatment processes. Copyright © 2013 Elsevier Ltd. All rights reserved.

Solutions for ecosystem-level protection of ocean systems under climate change.

PubMed

Queirós, Ana M; Huebert, Klaus B; Keyl, Friedemann; Fernandes, Jose A; Stolte, Willem; Maar, Marie; Kay, Susan; Jones, Miranda C; Hamon, Katell G; Hendriksen, Gerrit; Vermard, Youen; Marchal, Paul; Teal, Lorna R; Somerfield, Paul J; Austen, Melanie C; Barange, Manuel; Sell, Anne F; Allen, Icarus; Peck, Myron A

2016-12-01

The Paris Conference of Parties (COP21) agreement renewed momentum for action against climate change, creating the space for solutions for conservation of the ocean addressing two of its largest threats: climate change and ocean acidification (CCOA). Recent arguments that ocean policies disregard a mature conservation research field and that protected areas cannot address climate change may be oversimplistic at this time when dynamic solutions for the management of changing oceans are needed. We propose a novel approach, based on spatial meta-analysis of climate impact models, to improve the positioning of marine protected areas to limit CCOA impacts. We do this by estimating the vulnerability of ocean ecosystems to CCOA in a spatially explicit manner and then co-mapping human activities such as the placement of renewable energy developments and the distribution of marine protected areas. We test this approach in the NE Atlantic considering also how CCOA impacts the base of the food web which supports protected species, an aspect often neglected in conservation studies. We found that, in this case, current regional conservation plans protect areas with low ecosystem-level vulnerability to CCOA, but disregard how species may redistribute to new, suitable and productive habitats. Under current plans, these areas remain open to commercial extraction and other uses. Here, and worldwide, ocean conservation strategies under CCOA must recognize the long-term importance of these habitat refuges, and studies such as this one are needed to identify them. Protecting these areas creates adaptive, climate-ready and ecosystem-level policy options for conservation, suitable for changing oceans. © 2016 John Wiley & Sons Ltd.

Dielectric Properties of Low-Level Liquid Waste

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

L. E. Lagos; M. A. Ebadian

1998-10-20

The purpose of this study was to develop a data collection containing values for the dielectric properties of various low-level liquid waste (LLLW) simulants measured as a function of frequency, temperature, and composition. The investigation was motivated by current interest in the use of microwave processing for the treatment of radioactive waste. A large volume of transuranic liquid and sludge produced by the U.S. Department of Defense (DOD) during the production of nuclear fiel bars is stored at several U.S. Department of Energy (DOE) sites around the United States. Waste storage and disposal space is scarce, expensive, and must bemore » minimized. Thus, several DOE sites are pursuing the use of microwave heating as a means of achieving volume reduction and solidification of low-level liquid wastes. It is important to know which microwave frequencies should be employed tc achieve the most efficient processing at a range of different temperatures. The dielectric properties of the LLLW simulants can be utilized to determine the optimum frequencies for use with a particular LLLW or with other LLLWS of similar composition. Furthermore, nonlinear thermal processes, such as thermal runaway, which occur in the material being treated cannot be modeled without a knowledge of the temperature dependence of the dielectric properties. Often, this data does not exist; however, when it does, only very limited data near room temperature are available. The data collection generated in this study can be used to predict the behavior of a variety of microwave thermal treatment technologies, which have the potential of substantially reducing the volume of the LLLWS that are currently stored at many DOE sites. This information should help the users of the microwave reduction and solidification technology to optimize microwave processes used in the treatment of LLLW. The microwave reduction and solidification technology has clear advantages over other methods of reducing LLLWS

Cost-effective and low-technology options for simulation and training in neonatology.

PubMed

Bruno, Christie J; Glass, Kristen M

2016-11-01

The purpose of this review is to explore low-cost options for simulation and training in neonatology. Numerous cost-effective options exist for simulation and training in neonatology. Lower cost options are available for teaching clinical skills and procedural training in neonatal intubation, chest tube insertion, and pericardiocentesis, among others. Cost-effective, low-cost options for simulation-based education can be developed and shared in order to optimize the neonatal simulation training experience. Copyright © 2016 Elsevier Inc. All rights reserved.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

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

Jakobtorweihen, S., E-mail: jakobtorweihen@tuhh.de; Ingram, T.; Gerlach, T.

2014-07-28

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realisticmore » solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.« less

Solute transport with equilibrium aqueous complexation and either sorption or ion exchange: Simulation methodology and applications

USGS Publications Warehouse

Lewis, F.M.; Voss, C.I.; Rubin, J.

1987-01-01

Methodologies that account for specific types of chemical reactions in the simulation of solute transport can be developed so they are compatible with solution algorithms employed in existing transport codes. This enables the simulation of reactive transport in complex multidimensional flow regimes, and provides a means for existing codes to account for some of the fundamental chemical processes that occur among transported solutes. Two equilibrium-controlled reaction systems demonstrate a methodology for accommodating chemical interaction into models of solute transport. One system involves the sorption of a given chemical species, as well as two aqueous complexations in which the sorbing species is a participant. The other reaction set involves binary ion exchange coupled with aqueous complexation involving one of the exchanging species. The methodology accommodates these reaction systems through the addition of nonlinear terms to the transport equations for the sorbing species. Example simulation results show (1) the effect equilibrium chemical parameters have on the spatial distributions of concentration for complexing solutes; (2) that an interrelationship exists between mechanical dispersion and the various reaction processes; (3) that dispersive parameters of the porous media cannot be determined from reactive concentration distributions unless the reaction is accounted for or the influence of the reaction is negligible; (4) how the concentration of a chemical species may be significantly affected by its participation in an aqueous complex with a second species which also sorbs; and (5) that these coupled chemical processes influencing reactive transport can be demonstrated in two-dimensional flow regimes. ?? 1987.

Assessment and evaluation of engineering options at a low-level radioactive waste storage site

NASA Astrophysics Data System (ADS)

Kanehiro, B. Y.; Guvanasen, V.

1982-09-01

Solutions to hydrologic and geotechnical problems associated with existing disposal sites were sought and the efficiency of engineering options that were proposed to improve the integrity of such sites were evaluated. The Weldon Spring site is generally like other low-level nuclear waste sites, except that the wastes are primarily in the form of residues and contaminated rubble from the processing of uranium and thorium ores rather than industrial isotopes or mill tailings.

A study on the behaviour of high-order flux reconstruction method with different low-dissipation numerical fluxes for large eddy simulation

NASA Astrophysics Data System (ADS)

Boxi, Lin; Chao, Yan; Shusheng, Chen

2017-10-01

This work focuses on the numerical dissipation features of high-order flux reconstruction (FR) method combined with different numerical fluxes in turbulence flows. The famous Roe and AUSM+ numerical fluxes together with their corresponding low-dissipation enhanced versions (LMRoe, SLAU2) and higher resolution variants (HR-LMRoe, HR-SLAU2) are incorporated into FR framework, and the dissipation interplay of these combinations is investigated in implicit large eddy simulation. The numerical dissipation stemming from these convective numerical fluxes is quantified by simulating the inviscid Gresho vortex, the transitional Taylor-Green vortex and the homogenous decaying isotropic turbulence. The results suggest that low-dissipation enhanced versions are preferential both in high-order and low-order cases to their original forms, while the use of HR-SLAU2 has marginal improvements and the HR-LMRoe leads to degenerated solution with high-order. In high-order the effects of numerical fluxes are reduced, and their viscosity may not be dissipative enough to provide physically consistent turbulence when under-resolved.

CFD Simulations to Improve Ventilation in Low-Income Housing

NASA Astrophysics Data System (ADS)

Ho, Rosemond; Gorle, Catherine

2017-11-01

Quality of housing plays an important role in public health. In Dhaka, Bangladesh, the leading causes of death include tuberculosis, lower respiratory infections, and chronic obstructive pulmonary disease, so improving home ventilation could potentially mitigate these negative health effects. The goal of this project is to use computational fluid dynamics (CFD) to predict the relative effectiveness of different ventilation strategies for Dhaka homes. A Reynolds-averaged Navier-Stokes CFD model of a standard Dhaka home with apertures of different sizes and locations was developed to predict air exchange rates. Our initial focus is on simulating ventilation driven by buoyancy-alone conditions, which is often considered the limiting case in natural ventilation design. We explore the relationship between ventilation rate and aperture area to determine the most promising configurations for optimal ventilation solutions. Future research will include the modeling of wind-driven conditions, and extensive uncertainty quantification studies to investigate the effect of variability in the layout of homes and neighborhoods, and in local wind and temperature conditions. The ultimate objective is to formulate robust design recommendations that can reduce risks of respiratory illness in low-income housing.

Temperature-assisted solute focusing with sequential trap/release zones in isocratic and gradient capillary liquid chromatography: Simulation and experiment

PubMed Central

Groskreutz, Stephen R.; Weber, Stephen G.

2016-01-01

In this work we characterize the development of a method to enhance temperature-assisted on-column solute focusing (TASF) called two-stage TASF. A new instrument was built to implement two-stage TASF consisting of a linear array of three independent, electronically controlled Peltier devices (thermoelectric coolers, TECs). Samples are loaded onto the chromatographic column with the first two TECs, TEC A and TEC B, cold. In the two-stage TASF approach TECs A and B are cooled during injection. TEC A is heated following sample loading. At some time following TEC A’s temperature rise, TEC B’s temperature is increased from the focusing temperature to a temperature matching that of TEC A. Injection bands are focused twice on-column, first on the initial TEC, e.g. single-stage TASF, then refocused on the second, cold TEC. Our goal is to understand the two-stage TASF approach in detail. We have developed a simple yet powerful digital simulation procedure to model the effect of changing temperature in the two focusing zones on retention, band shape and band spreading. The simulation can predict experimental chromatograms resulting from spatial and temporal temperature programs in combination with isocratic and solvent gradient elution. To assess the two-stage TASF method and the accuracy of the simulation well characterized solutes are needed. Thus, retention factors were measured at six temperatures (25–75 °C) at each of twelve mobile phases compositions (0.05–0.60 acetonitrile/water) for homologs of n-alkyl hydroxylbenzoate esters and n-alkyl p-hydroxyphenones. Simulations accurately reflect experimental results in showing that the two-stage approach improves separation quality. For example, two-stage TASF increased sensitivity for a low retention solute by a factor of 2.2 relative to single-stage TASF and 8.8 relative to isothermal conditions using isocratic elution. Gradient elution results for two-stage TASF were more encouraging. Application of two-stage TASF

Temperature-assisted solute focusing with sequential trap/release zones in isocratic and gradient capillary liquid chromatography: Simulation and experiment.

PubMed

Groskreutz, Stephen R; Weber, Stephen G

2016-11-25

In this work we characterize the development of a method to enhance temperature-assisted on-column solute focusing (TASF) called two-stage TASF. A new instrument was built to implement two-stage TASF consisting of a linear array of three independent, electronically controlled Peltier devices (thermoelectric coolers, TECs). Samples are loaded onto the chromatographic column with the first two TECs, TEC A and TEC B, cold. In the two-stage TASF approach TECs A and B are cooled during injection. TEC A is heated following sample loading. At some time following TEC A's temperature rise, TEC B's temperature is increased from the focusing temperature to a temperature matching that of TEC A. Injection bands are focused twice on-column, first on the initial TEC, e.g. single-stage TASF, then refocused on the second, cold TEC. Our goal is to understand the two-stage TASF approach in detail. We have developed a simple yet powerful digital simulation procedure to model the effect of changing temperature in the two focusing zones on retention, band shape and band spreading. The simulation can predict experimental chromatograms resulting from spatial and temporal temperature programs in combination with isocratic and solvent gradient elution. To assess the two-stage TASF method and the accuracy of the simulation well characterized solutes are needed. Thus, retention factors were measured at six temperatures (25-75°C) at each of twelve mobile phases compositions (0.05-0.60 acetonitrile/water) for homologs of n-alkyl hydroxylbenzoate esters and n-alkyl p-hydroxyphenones. Simulations accurately reflect experimental results in showing that the two-stage approach improves separation quality. For example, two-stage TASF increased sensitivity for a low retention solute by a factor of 2.2 relative to single-stage TASF and 8.8 relative to isothermal conditions using isocratic elution. Gradient elution results for two-stage TASF were more encouraging. Application of two-stage TASF

Reduced-Order Direct Numerical Simulation of Solute Transport in Porous Media

NASA Astrophysics Data System (ADS)

Mehmani, Yashar; Tchelepi, Hamdi

2017-11-01

Pore-scale models are an important tool for analyzing fluid dynamics in porous materials (e.g., rocks, soils, fuel cells). Current direct numerical simulation (DNS) techniques, while very accurate, are computationally prohibitive for sample sizes that are statistically representative of the porous structure. Reduced-order approaches such as pore-network models (PNM) aim to approximate the pore-space geometry and physics to remedy this problem. Predictions from current techniques, however, have not always been successful. This work focuses on single-phase transport of a passive solute under advection-dominated regimes and delineates the minimum set of approximations that consistently produce accurate PNM predictions. Novel network extraction (discretization) and particle simulation techniques are developed and compared to high-fidelity DNS simulations for a wide range of micromodel heterogeneities and a single sphere pack. Moreover, common modeling assumptions in the literature are analyzed and shown that they can lead to first-order errors under advection-dominated regimes. This work has implications for optimizing material design and operations in manufactured (electrodes) and natural (rocks) porous media pertaining to energy systems. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B).

Nickel Nanocatalyst Ex-Solution from Ceria-Nickel Oxide Solid Solution for Low Temperature CO Oxidation.

PubMed

Singhania, Amit; Gupta, Shipra Mital

2018-07-01

In this work, in situ growth of Ni nanocatalysts to attach onto the ceria (CeO2) surface through direct Ni ex-solution from the NiO-CeO2 solid solution in a reducing atmosphere at high temperatures with an aim to improve the catalytic activity, and stability for low temperature carbon monoxide (CO) oxidation reaction have been reported. The NiO-CeO2 solid solutions were prepared by solution combustion method, and the results of XRD and RAMAN showed that doping of Ni increases the oxygen vacancies due to charge compensation. Ni is clearly visible in XRD and TEM of Ni ex-solved sample (R-UCe5Ni10) after reduction of NiO-CeO2 (UCe5Ni10) sample by 5% H2/Ar reduction at 1000 °C. TEM analysis revealed a size of 9.2 nm of Ni nanoparticle that is ex-solved on the surface CeO2. This ex-solved sample showed very high catalytic activity (T50 ~ 110 °C), and stability (100 h) for CO oxidation reaction as compared to prepared solid solution samples. This is due to the highly active metallic nano-phase which is ex-solved on the surface of CeO2 and strongly adherent to the support. The apparent activation energy Ni ex-solved sample is found out to be 48.4 kJ mol-1. Thus, the above Ni ex-solved sample shows a practical applicability for the CO reaction.

The help of simulation codes in designing waste assay systems using neutron measurement methods: Application to the alpha low level waste assay system PROMETHEE 6

NASA Astrophysics Data System (ADS)

Mariani, A.; Passard, C.; Jallu, F.; Toubon, H.

2003-11-01

The design of a specific nuclear assay system for a dedicated application begins with a phase of development, which relies on information from the literature or on knowledge resulting from experience, and on specific experimental verifications. The latter ones may require experimental devices which can be restricting in terms of deadline, cost and safety. One way generally chosen to bypass these difficulties is to use simulation codes to study particular aspects. This paper deals with the potentialities offered by the simulation in the case of a passive-active neutron (PAN) assay system for alpha low level waste characterization; this system has been carried out at the Nuclear Measurements Development Laboratory of the French Atomic Energy Commission. Due to the high number of parameters to be taken into account for its development, this is a particularly sophisticated example. Since the PAN assay system, called PROMETHEE (prompt epithermal and thermal interrogation experiment), must have a detection efficiency of more than 20% and preserve a high level of modularity for various applications, an improved version has been studied using the MCNP4 (Monte Carlo N-Particle) transport code. Parameters such as the dimensions of the assay system, of the cavity and of the detection blocks, and the thicknesses of the nuclear materials of neutronic interest have been optimised. Therefore, the number of necessary experiments was reduced.

SELECTIVE REMOVAL OF STRONTIUM AND CESIUM FROM SIMULATED WASTE SOLUTION WITH TITANATE ION-EXCHANGERS IN A FILTER CARTRIDGE CONFIGURATIONS-12092

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

Oji, L.; Martin, K.; Hobbs, D.

2012-01-03

Experimental results for the selective removal of strontium and cesium from simulated waste solutions with monosodium titanate and crystalline silicotitanate laden filter cartridges are presented. In these proof-of-principle tests, effective uptake of both strontium-85 and cesium-137 were observed using ion-exchangers in this filter cartridge configuration. At low salt simulant conditions, the instantaneous decontamination factor for strontium-85 with monosodium titanate impregnated filter membrane cartridges measured 26, representing 96% strontium-85 removal efficiency. On the other hand, the strontium-85 instantaneous decontamination factor with co-sintered active monosodium titanate cartridges measured 40 or 98% Sr-85 removal efficiency. Strontium-85 removal with the monosodium titanate impregnated membranemore » cartridges and crystalline silicotitanate impregnated membrane cartridges, placed in series arrangement, produced an instantaneous decontamination factor of 41 compared to an instantaneous decontamination factor of 368 for strontium-85 with co-sintered active monosodium titanate cartridges and co-sintered active crystalline silicotitanate cartridges placed in series. Overall, polyethylene co-sintered active titanates cartridges performed as well as titanate impregnated filter membrane cartridges in the uptake of strontium. At low ionic strength conditions, there was a significant uptake of cesium-137 with co-sintered crystalline silicotitanate cartridges. Tests results with crystalline silicotitanate impregnated membrane cartridges for cesium-137 decontamination are currently being re-evaluated. Based on these preliminary findings we conclude that incorporating monosodium titanate and crystalline silicotitanate sorbents into membranes represent a promising method for the semicontinuous removal of radioisotopes of strontium and cesium from nuclear waste solutions.« less

Fast, Low-Power, Hysteretic Level-Detector Circuit

NASA Technical Reports Server (NTRS)

Arditti, Mordechai

1993-01-01

Circuit for detection of preset levels of voltage or current intended to replace standard fast voltage comparator. Hysteretic analog/digital level detector operates at unusually low power with little sacrifice of speed. Comprises low-power analog circuit and complementary metal oxide/semiconductor (CMOS) digital circuit connected in overall closed feedback loop to decrease rise and fall times, provide hysteresis, and trip-level control. Contains multiple subloops combining linear and digital feedback. Levels of sensed signals and hysteresis level easily adjusted by selection of components to suit specific application.

A new and inexpensive non-bit-for-bit solution reproducibility test based on time step convergence (TSC1.0)

NASA Astrophysics Data System (ADS)

Wan, Hui; Zhang, Kai; Rasch, Philip J.; Singh, Balwinder; Chen, Xingyuan; Edwards, Jim

2017-02-01

A test procedure is proposed for identifying numerically significant solution changes in evolution equations used in atmospheric models. The test issues a fail signal when any code modifications or computing environment changes lead to solution differences that exceed the known time step sensitivity of the reference model. Initial evidence is provided using the Community Atmosphere Model (CAM) version 5.3 that the proposed procedure can be used to distinguish rounding-level solution changes from impacts of compiler optimization or parameter perturbation, which are known to cause substantial differences in the simulated climate. The test is not exhaustive since it does not detect issues associated with diagnostic calculations that do not feedback to the model state variables. Nevertheless, it provides a practical and objective way to assess the significance of solution changes. The short simulation length implies low computational cost. The independence between ensemble members allows for parallel execution of all simulations, thus facilitating fast turnaround. The new method is simple to implement since it does not require any code modifications. We expect that the same methodology can be used for any geophysical model to which the concept of time step convergence is applicable.

Evidence for less irritation to the peritoneal membrane in rats dialyzed with solutions low in glucose degradation products.

PubMed

Wieczorowska-Tobis, Katarzyna; Brelinska, Renata; Witowski, Janusz; Passlick-Deetjen, Jutta; Schaub, Thomas P; Schilling, Holger; Breborowicz, Andrzej

2004-01-01

Acidic pH and the presence of glucose degradation products (GDP) are believed to compromise the biocompatibility of peritoneal dialysis fluids (PDF). The present study examines the effects of long-term exposure to GDP and low pH by comparing conventional PDF and a new, neutral pH, low GDP solution. All experiments were performed using a chronic infusion model of dialysis in nonuremic rats. The animals were treated for 6 weeks with 2 daily injections of 4.25% glucose-containing PDF. The following PDF were tested: CAPD3 (single-chamber bag, low pH, high GDP), CAPD3 pH 7.4 (single-chamber bag, neutral pH, high GDP), CAPD3-Balance (double-chamber bag, neutral pH, low GDP). All test solutions were obtained from Fresenius Medical Care, Bad Homburg, Germany. After 6 weeks of exposure, peritoneal permeability to water, urea, creatinine, glucose, and sodium, assessed by peritoneal equilibration test, was similar in all groups. However, compared to other PDF, dialysis with CAPD3-Balance was associated with reduced concentrations of protein and hyaluronan in the dialysate, decreased peritoneal eosinophilia, and reduced dialysate levels of chemokines CCL2/MCP-1 and CCL5/RANTES. Morphologic changes in the peritoneal membrane of CAPD3-Balance-treated animals were much less pronounced and included reduced vascular density, preservation of the mesothelial monolayer and intercellular junction, and no reduplication of the submesothelial basement membrane. A new generation of PDF with physiologic pH and low GDP level produce less irritation to the peritoneal membrane and better preserve its structural integrity. This effect seems to be related predominantly to minimized GDP concentrations.

Dynamic Beam Solutions for Real-Time Simulation and Control Development of Flexible Rockets

NASA Technical Reports Server (NTRS)

Su, Weihua; King, Cecilia K.; Clark, Scott R.; Griffin, Edwin D.; Suhey, Jeffrey D.; Wolf, Michael G.

2016-01-01

In this study, flexible rockets are structurally represented by linear beams. Both direct and indirect solutions of beam dynamic equations are sought to facilitate real-time simulation and control development for flexible rockets. The direct solution is completed by numerically integrate the beam structural dynamic equation using an explicit Newmark-based scheme, which allows for stable and fast transient solutions to the dynamics of flexile rockets. Furthermore, in the real-time operation, the bending strain of the beam is measured by fiber optical sensors (FOS) at intermittent locations along the span, while both angular velocity and translational acceleration are measured at a single point by the inertial measurement unit (IMU). Another study in this paper is to find the analytical and numerical solutions of the beam dynamics based on the limited measurement data to facilitate the real-time control development. Numerical studies demonstrate the accuracy of these real-time solutions to the beam dynamics. Such analytical and numerical solutions, when integrated with data processing and control algorithms and mechanisms, have the potential to increase launch availability by processing flight data into the flexible launch vehicle's control system.

ANTICARIOGENIC POTENCIAL OF ACIDULATE SOLUTIONS WITH LOW FLUORIDE CONCENTRATION

PubMed Central

Delbem, Alberto Carlos Botazzo; Tiano, Gilberto Carlos; Alves, Karina Mirela Ribeiro Pinto; Cunha, Robson Frederico

2006-01-01

Objectives: The aim of this study was to verify the anticariogenic effect of acidulate solutions with low NaF concentration, using pH-cycling model and bovine enamel. Material and methods: Enamel blocks were submitted to the surface microhardness (SMH) test and randomly divided in 12 experimental and one placebo groups. The blocks were submitted to pH cycling for 7 days, with daily applications once/day of 0.05% NaF and 0.1% NaF and twice/day of 0.02% NaF solutions. Four different pH: 4.0, 5.0, 6.0 and 7.0 were used. Next, SMH test was again used to determine the surface microhardness percentage change (%SMH). Data obtained for %SMH were homogeneous and passed through variance analyses and Tukey's test (5%) as far as fluoride concentrations and pH. Results: The results showed that pH influenced %SMH in 0.02% NaF and 0.05% NaF solutions with pH 4.0, which had less mineral loss compared to pH 7.0 (p<0.05). The 0.02% NaF - pH 4.0, and 0.05% NaF – pH 7.0 groups showed similar results (p>0.05). A dose-response relationship was observed among the tested solutions, with better anticariogenic effect for the 0.1% NaF solution. Conclusion: The results suggest that the addition of citric acid to acidulate mouth rinses reduce mineral loss. PMID:19089268

Low-level (PPB) determination of cisplatin in cleaning validation (rinse water) samples. II. A high-performance liquid chromatographic method.

PubMed

Raghavan, R; Burchett, M; Loffredo, D; Mulligan, J A

2000-04-01

A high-performance liquid chromatographic (HPLC) method is described for the determination of residual levels of cisplatin from extracts of surfaces with very low surface area; from extracts of surfaces of coupons made of Teflon (polytetrafluoroethylene, PTFE), stainless steel, and glass; and in aqueous solution collected after rinsing equipment and parts. Initially, the method was developed to determine cisplatin at concentrations ranging from 20 to 200 ng/ml by direct injection. Retaining the same method conditions, the scope of the method was expanded by the addition of a sample preconcentration step, allowing analyses at levels ranging from 0.5 ng to 20 ng/ml. Preconcentration is necessary for the determination of cisplatin in rinse waters at a quantifiable concentration of about 2 PPB. Under these conditions, the detection limit is about 0.2 to 0.3 ng/ml. Residual cisplatin on different types of surfaces, including surfaces with very low surface area, can be determined by swabbing each test surface with a derivatizing solution. The cisplatin recovered in the swabbing solution can be analyzed by HPLC using direct injection or preconcentration, depending on the expected level of cisplatin in the sample. Initial methods were developed to quantitate at a cisplatin concentration of about 100 PPB or higher in solution extracted from surfaces. However, when surface areas are limited because of the size of the parts, solution concentration becomes very low as a result of the minimum volume required for extraction. To support the application of swabbing techniques to surface analysis, stainless steel, Teflon, and glass surfaces were spiked with cisplatin at 2.5 to 20 ng/cm2. Satisfactory overall recoveries of 90% +/- 10% were obtained from all surfaces. Cisplatin has no ultraviolet/visible (UV/Vis) spectral-active functional group that can be used to detect low levels of cisplatin. Hence, diethyldithiocarbamate (DDTC) was used as a derivatizing agent to increase

Virtual Colonoscopy Screening With Ultra Low-Dose CT and Less-Stressful Bowel Preparation: A Computer Simulation Study

NASA Astrophysics Data System (ADS)

Wang, Jing; Wang, Su; Li, Lihong; Fan, Yi; Lu, Hongbing; Liang, Zhengrong

2008-10-01

Computed tomography colonography (CTC) or CT-based virtual colonoscopy (VC) is an emerging tool for detection of colonic polyps. Compared to the conventional fiber-optic colonoscopy, VC has demonstrated the potential to become a mass screening modality in terms of safety, cost, and patient compliance. However, current CTC delivers excessive X-ray radiation to the patient during data acquisition. The radiation is a major concern for screening application of CTC. In this work, we performed a simulation study to demonstrate a possible ultra low-dose CT technique for VC. The ultra low-dose abdominal CT images were simulated by adding noise to the sinograms of the patient CTC images acquired with normal dose scans at 100 mA s levels. The simulated noisy sinogram or projection data were first processed by a Karhunen-Loeve domain penalized weighted least-squares (KL-PWLS) restoration method and then reconstructed by a filtered backprojection algorithm for the ultra low-dose CT images. The patient-specific virtual colon lumen was constructed and navigated by a VC system after electronic colon cleansing of the orally-tagged residue stool and fluid. By the KL-PWLS noise reduction, the colon lumen can successfully be constructed and the colonic polyp can be detected in an ultra low-dose level below 50 mA s. Polyp detection can be found more easily by the KL-PWLS noise reduction compared to the results using the conventional noise filters, such as Hanning filter. These promising results indicate the feasibility of an ultra low-dose CTC pipeline for colon screening with less-stressful bowel preparation by fecal tagging with oral contrast.

A compartmentalized solute transport model for redox zones in contaminated aquifers: 2. Field‐scale simulations

USGS Publications Warehouse

Abrams , Robert H.; Loague, Keith

2000-01-01

This paper, the second of two parts [see Abrams and Loague, this issue], reports the field‐scale application of COMPTRAN (compartmentalized solute transport model) for simulating the development of redox zones. COMPTRAN is fully developed and described in the companion paper. Redox zones, which are often delineated by the relative concentrations of dissolved oxygen, have been observed around the globe. The distribution of other redox‐sensitive species is affected by redox zonation. At the U.S. Geological Survey's Cape Cod research site, an anoxic zone containing high concentrations of dissolved iron has been observed. Field data were abstracted from the Cape Cod site for the one‐dimensional and two‐dimensional COMPTRAN simulations reported in this paper. The purpose of the concept‐development simulations was to demonstrate that the compartmentalized approach reported by Abrams et al. [1998] can be linked with a solute transport model to simulate field‐scale phenomena. The results presented in this paper show that COMPTRAN successfully simulated the development of redox zones at the field scale, including trends in pH and alkalinity. Thermodynamic constraints were used to prevent lower‐energy redox reactions from occurring under infeasible geochemical conditions without imposing equilibrium among all redox species. Empirical methods of reaction inhibition were not needed for the simulations conducted for this study. COMPTRAN can be extended easily to include additional compartments and reactions and is capable of handling complex velocity fields in more than one dimension.

77 FR 72997 - Low-Level Waste Disposal

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-07

...-2011-0012] RIN 3150-AI92 Low-Level Waste Disposal AGENCY: Nuclear Regulatory Commission. ACTION... Regulatory Commission (NRC) is proposing to amend its regulations that govern low-level radioactive waste... development of criteria for waste acceptance based on the results of these analyses. These amendments will...

Experiments in pilot decision-making during simulated low visibility approaches

NASA Technical Reports Server (NTRS)

Curry, R. E.; Lauber, J. K.; Billings, C. E.

1975-01-01

A simulation task is reported which incorporates both kinds of variables, informational and psychological, to successfully study pilot decision making behavior in the laboratory. Preliminary experiments in the measurement of decisions and the inducement of stress in simulated low visibility approaches are described.

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

NASA Technical Reports Server (NTRS)

Good, Brian

2013-01-01

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

Low-Level Jets and Their Effects on the South American Summer Climate as Simulated by the NCEP Eta Model(.

NASA Astrophysics Data System (ADS)

Vernekar, Anandu D.; Kirtman, Ben P.; Fennessy, Michael J.

2003-01-01

The National Centers for Environmental Prediction (NCEP) Eta Model (80 km, 38L) is used to simulate the tropical South American summer (January-March) climate for 1983, 1985, 1987, 1989, and 1991 using lateral boundary conditions from the NCEP-National Center for Atmospheric Research (NCAR) reanalysis. Simulations of the lower tropospheric circulation and precipitation are analyzed to study the variability on diurnal, intraseasonal, and interannual timescales. The results are compared with observations and previous studies.The Eta Model produces better regional circulation details, such as low-level jets (LLJs), than does the reanalysis because of its higher resolution, more realistic topography and coastal geometry, and because of its ability to realistically simulate the effects of mesoscale circulation on the time-mean flow. The model detects not only the LLJ east of the Andes Mountains and the LLJ west of northern Cordillera Occidental, which have been reported in previous studies, but it also detects three distinct LLJs just north of the equator embedded in the strong northeasterly trade winds over Colombia, Venezuela, and Guiana. All the LLJs show strong diurnal variability with a nocturnal maximum. The LLJ east of the Andes Mountains brings warm moist air from the Amazon basin to the Gran Chaco region where the jet exits. The moisture convergence in the jet exit region creates favorable conditions for precipitation. Hence, the precipitation over the region also shows strong diurnal variability with a nocturnal maximum. The LLJs just north of the equator bring moisture from the tropical Atlantic Ocean, the western Caribbean Sea, and the Gulf of Panama to their exit regions over the northern Amazon basin and west coasts of Colombia and Ecuador. The precipitation over these regions also has diurnal variability with a nocturnal maximum. The diurnal variability of precipitation over most of the Tropics has an afternoon rainfall maximum except for regions

Lunar Dust and Lunar Simulant Activation, Monitoring, Solution and Cellular Toxicity Properties

NASA Technical Reports Server (NTRS)

Wallace, William; Jeevarajan, A. S.

2009-01-01

During the Apollo missions, many undesirable situations were encountered that must be mitigated prior to returning humans to the moon. Lunar dust (that part of the lunar regolith less than 20 microns in diameter) was found to produce several problems with mechanical equipment and could have conceivably produced harmful physiological effects for the astronauts. For instance, the abrasive nature of the dust was found to cause malfunctions of various joints and seals of the spacecraft and suits. Additionally, though efforts were made to exclude lunar dust from the cabin of the lunar module, a significant amount of material nonetheless found its way inside. With the loss of gravity correlated with ascent from the lunar surface, much of the finer fraction of this dust began to float and was inhaled by the astronauts. The short visits tothe Moon during Apollo lessened exposure to the dust, but the plan for future lunar stays of up to six months demands that methods be developed to minimize the risk of dust inhalation. The guidelines for what constitutes "safe" exposure will guide the development of engineering controls aimed at preventing the presence of dust in the lunar habitat. This work has shown the effects of grinding on the activation level of lunar dust, the changes in dissolution properties of lunar simulant, and the production of cytokines by cellular systems. Grinding of lunar dust leads to the production of radicals in solution and increased dissolution of lunar simulant in buffers of different pH. Additionally, ground lunar simulant has been shown to promote the production of IL-6 and IL-8, pro-inflammatory cytokines, by alveolar epithelial cells. These results provide evidence of the need for further studies on these materials prior to returning to the lunar surface.

A Level-set based framework for viscous simulation of particle-laden supersonic flows

NASA Astrophysics Data System (ADS)

Das, Pratik; Sen, Oishik; Jacobs, Gustaaf; Udaykumar, H. S.

2017-06-01

Particle-laden supersonic flows are important in natural and industrial processes, such as, volcanic eruptions, explosions, pneumatic conveyance of particle in material processing etc. Numerical study of such high-speed particle laden flows at the mesoscale calls for a numerical framework which allows simulation of supersonic flow around multiple moving solid objects. Only a few efforts have been made toward development of numerical frameworks for viscous simulation of particle-fluid interaction in supersonic flow regime. The current work presents a Cartesian grid based sharp-interface method for viscous simulations of interaction between supersonic flow with moving rigid particles. The no-slip boundary condition is imposed at the solid-fluid interfaces using a modified ghost fluid method (GFM). The current method is validated against the similarity solution of compressible boundary layer over flat-plate and benchmark numerical solution for steady supersonic flow over cylinder. Further validation is carried out against benchmark numerical results for shock induced lift-off of a cylinder in a shock tube. 3D simulation of steady supersonic flow over sphere is performed to compare the numerically obtained drag co-efficient with experimental results. A particle-resolved viscous simulation of shock interaction with a cloud of particles is performed to demonstrate that the current method is suitable for large-scale particle resolved simulations of particle-laden supersonic flows.

Evolution of high-level resistance during low-level antibiotic exposure.

PubMed

Wistrand-Yuen, Erik; Knopp, Michael; Hjort, Karin; Koskiniemi, Sanna; Berg, Otto G; Andersson, Dan I

2018-04-23

It has become increasingly clear that low levels of antibiotics present in many environments can select for resistant bacteria, yet the evolutionary pathways for resistance development during exposure to low amounts of antibiotics remain poorly defined. Here we show that Salmonella enterica exposed to sub-MIC levels of streptomycin evolved high-level resistance via novel mechanisms that are different from those observed during lethal selections. During lethal selection only rpsL mutations are found, whereas at sub-MIC selection resistance is generated by several small-effect resistance mutations that combined confer high-level resistance via three different mechanisms: (i) alteration of the ribosomal RNA target (gidB mutations), (ii) reduction in aminoglycoside uptake (cyoB, nuoG, and trkH mutations), and (iii) induction of the aminoglycoside-modifying enzyme AadA (znuA mutations). These results demonstrate how the strength of the selective pressure influences evolutionary trajectories and that even weak selective pressures can cause evolution of high-level resistance.

Structure and dynamics of the Benguela low-level coastal jet

NASA Astrophysics Data System (ADS)

Patricola, Christina M.; Chang, Ping

2017-10-01

Generations of coupled atmosphere-ocean general circulation models have been plagued by persistent warm sea surface temperature (SST) biases in the southeastern tropical Atlantic. The SST biases are most severe in the eastern boundary coastal upwelling region and are sensitive to surface wind stress and wind stress curl associated with the Benguela low-level coastal jet (BLLCJ), a southerly jet parallel to the Angola-Namibia coast. However, little has been documented about this atmospheric source of oceanic bias. Here we investigate the characteristics and dynamics of the BLLCJ using observations, reanalyses, and atmospheric model simulations. Satellite wind products and high-resolution reanalyses and models represent the BLLCJ with two near-shore maxima, one near the Angola-Benguela front (ABF) at 17.5°S, and the other near 25-27.5°S, whereas coarse resolution reanalyses and models represent the BLLCJ poorly with a single, broad, more offshore maximum. Model experiments indicate that convex coastal geometry near the ABF supports the preferred location of the BLLCJ northern maximum by supporting conditions for a hydraulic expansion fan. Intraseasonal variability of the BLLCJ is associated with large-scale variability in intensity and location of the South Atlantic subtropical high through modulation of the low-level zonal pressure gradient.

Browns Ferry Nuclear Plant low-level radwaste storage facility ground-water pathway analysis

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

Boggs, J.M.

1982-10-01

The proposed low-level radwaste storage facility (LLRWSF) at Browns Ferry Nuclear Plant is underlain by soils having low hydraulic conductivity and high sorptive capacity which greatly reduce the risks associated with a potential contaminant excursion. A conservative ground-water pathway accident analysis using flow and solute transport modeling techniques indicates that without interdiction the concentrations of the five radionuclides of concern (Sr-90, Cs-137, Cs-134, Co-60, and Mn-54) would be well below 10 CFR Part 20 criteria at downgradient receptors. These receptors include a possible future private water well located near the eastern site boundary and Wheeler Reservoir. Routine ground-water monitoring ismore » not recommended at the LLRWSF except in the unlikely event of an accident.« less

Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

PubMed

Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

2017-10-19

Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

Low levels of alcohol impair driving simulator performance and reduce perception of crash risk in partially sleep deprived subjects.

PubMed

Banks, Siobhan; Catcheside, Peter; Lack, Leon; Grunstein, Ron R; McEvoy, R Doug

2004-09-15

Partial sleep deprivation and alcohol consumption are a common combination, particularly among young drivers. We hypothesized that while low blood alcohol concentration (<0.05 g/dL) may not significantly increase crash risk, the combination of partial sleep deprivation and low blood alcohol concentration would cause significant performance impairment. Experimental Sleep Disorders Unit Laboratory 20 healthy volunteers (mean age 22.8 years; 9 men). Subjects underwent driving simulator testing at 1 am on 2 nights a week apart. On the night preceding simulator testing, subjects were partially sleep deprived (5 hours in bed). Alcohol consumption (2-3 standard alcohol drinks over 2 hours) was randomized to 1 of the 2 test nights, and blood alcohol concentrations were estimated using a calibrated Breathalyzer. During the driving task subjects were monitored continuously with electroencephalography for sleep episodes and were prompted every 4.5 minutes for answers to 2 perception scales-performance and crash risk. Mean blood alcohol concentration on the alcohol night was 0.035 +/- 0.015 g/dL. Compared with conditions during partial sleep deprivation alone, subjects had more microsleeps, impaired driving simulator performance, and poorer ability to predict crash risk in the combined partial sleep deprivation and alcohol condition. Women predicted crash risk more accurately than did men in the partial sleep deprivation condition, but neither men nor women predicted the risk accurately in the sleep deprivation plus alcohol condition. Alcohol at legal blood alcohol concentrations appears to increase sleepiness and impair performance and the detection of crash risk following partial sleep deprivation. When partially sleep deprived, women appear to be either more perceptive of increased crash risk or more willing to admit to their driving limitations than are men. Alcohol eliminated this behavioral difference.

Prediction of the glass transition in aqueous solutions of simple amides by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Kreck, Cara A.; Mandumpal, Jestin B.; Mancera, Ricardo L.

2011-01-01

Some simple amides in aqueous solution are used in the cryopreservation of biological tissues as they are believed to promote the vitrification of water, inhibiting its crystallisation and the ensuing damage from ice formation. Molecular dynamics annealing simulations reveal a broadening in the glass transition of aqueous acetamide and N-methylacetamide solutions, suggesting a thermodynamic stabilisation of the glassy state, which may be responsible for their increased tendency of vitrification and their cryoprotective ability. By contrast, aqueous formamide solutions do not exhibit broadening of the glass transition; instead, it is shifted to lower temperatures, which explains their lack of vitrification properties.

Application of Low level Lasers in Dentistry (Endodontic)

PubMed Central

Asnaashari, Mohammad; Safavi, Nassimeh

2013-01-01

Low level lasers, cold or soft lasers: These lasers do not produce thermal effects on tissues and induce photoreactions in cells through light stimulation which is called photobiostimulation. Power of these lasers is usually under 250mW. The main point differentiating low level lasers and high power ones is the activation of photochemical reactions without heat formation. The most important factor to achieve this light characteristic in lasers is not their power, but their power density for each surfa ceunit (i.e cm2). Density lower than 670mW/cm2, can induce the stimulatory effects of low level lasers without thermal effects. Low level lasers (therapeutic) used today as treatment adjunctive devices in medicine and dentistry. Numerous studies have been performed on the applications of low level lasers in patient pain reduction. Mechanisms of pain reduction with therapeutic lasers and their application are expressed, and the studies realized in this field are presented. PMID:25606308

Solid-phase microextraction for qualitative and quantitative determination of migrated degradation products of antioxidants in an organic aqueous solution.

PubMed

Burman, Lina; Albertsson, Ann-Christine; Höglund, Anders

2005-07-08

Low molecular weight aromatic substances may migrate out from plastic packaging to their contents, especially if they consist of organic aqueous solutions or oils. It is, therefore, extremely important to be able to identify and quantify any migrated substances in such solutions, even at very low concentrations. We have in this work investigated and evaluated the use of solid-phase microextraction for the specific task of extraction from an organic aqueous solution such as a simulated pharmaceutical solution consisting of 10 vol.% ethanol in water. The goal was furthermore to investigate the possibility of simultaneously identifying and quantifying the substances in spite of differences in their chemical structures. Methods were developed and evaluated for extraction both with direct sampling and with headspace sampling. Difficulties appeared due to the ethanol in the solution and the minute amounts of substances present. We have shown that a simultaneous quantification of migrated low molecular weight degradation products of antioxidants using only one fibre is possible if the extraction method and temperature are adjusted in relation to the concentration levels of the analytes. Comparions were made with solid-phase extraction.

Low-Cost Simulation to Teach Anesthetists' Non-Technical Skills in Rwanda.

PubMed

Skelton, Teresa; Nshimyumuremyi, Isaac; Mukwesi, Christian; Whynot, Sara; Zolpys, Lauren; Livingston, Patricia

2016-08-01

Safe anesthesia care is challenging in developing countries where there are shortages of personnel, drugs, equipment, and training. Anesthetists' Non-technical Skills (ANTS)-task management, team working, situation awareness, and decision making-are difficult to practice well in this context. Cesarean delivery is the most common surgical procedure in sub-Saharan Africa. This pilot study investigates whether a low-cost simulation model, with good psychological fidelity, can be used effectively to teach ANTS during cesarean delivery in Rwanda. Study participants were anesthesia providers working in a tertiary referral hospital in Rwanda. Baseline observations were conducted for 20 anesthesia providers during cesarean delivery using the established ANTS framework. After the first observation set was complete, participants were randomly assigned to either simulation intervention or control groups. The simulation intervention group underwent ANTS training using low-cost high psychological fidelity simulation with debriefing. No training was offered to the control group. Postintervention observations were then conducted in the same manner as the baseline observations. The primary outcome was the overall ANTS score (maximum, 16). The median (range) ANTS score of the simulation group was 13.5 (11-16). The ANTS score of the control group was 8 (8-9), with a statistically significant difference (P = .002). Simulation participants showed statistically significant improvement in subcategories and in the overall ANTS score compared with ANTS score before simulation exposure. Rwandan anesthesia providers show improvement in ANTS practice during cesarean delivery after 1 teaching session using a low-cost high psychological fidelity simulation model with debriefing.

PHAST Version 2-A Program for Simulating Groundwater Flow, Solute Transport, and Multicomponent Geochemical Reactions

USGS Publications Warehouse

Parkhurst, David L.; Kipp, Kenneth L.; Charlton, Scott R.

2010-01-01

The computer program PHAST (PHREEQC And HST3D) simulates multicomponent, reactive solute transport in three-dimensional saturated groundwater flow systems. PHAST is a versatile groundwater flow and solute-transport simulator with capabilities to model a wide range of equilibrium and kinetic geochemical reactions. The flow and transport calculations are based on a modified version of HST3D that is restricted to constant fluid density and constant temperature. The geochemical reactions are simulated with the geochemical model PHREEQC, which is embedded in PHAST. Major enhancements in PHAST Version 2 allow spatial data to be defined in a combination of map and grid coordinate systems, independent of a specific model grid (without node-by-node input). At run time, aquifer properties are interpolated from the spatial data to the model grid; regridding requires only redefinition of the grid without modification of the spatial data. PHAST is applicable to the study of natural and contaminated groundwater systems at a variety of scales ranging from laboratory experiments to local and regional field scales. PHAST can be used in studies of migration of nutrients, inorganic and organic contaminants, and radionuclides; in projects such as aquifer storage and recovery or engineered remediation; and in investigations of the natural rock/water interactions in aquifers. PHAST is not appropriate for unsaturated-zone flow, multiphase flow, or density-dependent flow. A variety of boundary conditions are available in PHAST to simulate flow and transport, including specified-head, flux (specified-flux), and leaky (head-dependent) conditions, as well as the special cases of rivers, drains, and wells. Chemical reactions in PHAST include (1) homogeneous equilibria using an ion-association or Pitzer specific interaction thermodynamic model; (2) heterogeneous equilibria between the aqueous solution and minerals, ion exchange sites, surface complexation sites, solid solutions, and gases; and

A new unconditionally stable and consistent quasi-analytical in-stream water quality solution scheme for CSTR-based water quality simulators

NASA Astrophysics Data System (ADS)

Woldegiorgis, Befekadu Taddesse; van Griensven, Ann; Pereira, Fernando; Bauwens, Willy

2017-06-01

Most common numerical solutions used in CSTR-based in-stream water quality simulators are susceptible to instabilities and/or solution inconsistencies. Usually, they cope with instability problems by adopting computationally expensive small time steps. However, some simulators use fixed computation time steps and hence do not have the flexibility to do so. This paper presents a novel quasi-analytical solution for CSTR-based water quality simulators of an unsteady system. The robustness of the new method is compared with the commonly used fourth-order Runge-Kutta methods, the Euler method and three versions of the SWAT model (SWAT2012, SWAT-TCEQ, and ESWAT). The performance of each method is tested for different hypothetical experiments. Besides the hypothetical data, a real case study is used for comparison. The growth factors we derived as stability measures for the different methods and the R-factor—considered as a consistency measure—turned out to be very useful for determining the most robust method. The new method outperformed all the numerical methods used in the hypothetical comparisons. The application for the Zenne River (Belgium) shows that the new method provides stable and consistent BOD simulations whereas the SWAT2012 model is shown to be unstable for the standard daily computation time step. The new method unconditionally simulates robust solutions. Therefore, it is a reliable scheme for CSTR-based water quality simulators that use first-order reaction formulations.

A method for calibrating pH meters using standard solutions with low electrical conductivity

NASA Astrophysics Data System (ADS)

Rodionov, A. K.

2011-07-01

A procedure for obtaining standard solutions with low electrical conductivity that reproduce pH values both in acid and alkali regions is proposed. Estimates of the maximal possible error of reproducing the pH values of these solutions are obtained.

Quantitative validation of carbon-fiber laminate low velocity impact simulations

DOE PAGES

English, Shawn A.; Briggs, Timothy M.; Nelson, Stacy M.

2015-09-26

Simulations of low velocity impact with a flat cylindrical indenter upon a carbon fiber fabric reinforced polymer laminate are rigorously validated. Comparison of the impact energy absorption between the model and experiment is used as the validation metric. Additionally, non-destructive evaluation, including ultrasonic scans and three-dimensional computed tomography, provide qualitative validation of the models. The simulations include delamination, matrix cracks and fiber breaks. An orthotropic damage and failure constitutive model, capable of predicting progressive damage and failure, is developed in conjunction and described. An ensemble of simulations incorporating model parameter uncertainties is used to predict a response distribution which ismore » then compared to experimental output using appropriate statistical methods. Lastly, the model form errors are exposed and corrected for use in an additional blind validation analysis. The result is a quantifiable confidence in material characterization and model physics when simulating low velocity impact in structures of interest.« less

Advanced Computational Methods for High-accuracy Refinement of Protein Low-quality Models

NASA Astrophysics Data System (ADS)

Zang, Tianwu

Predicting the 3-dimentional structure of protein has been a major interest in the modern computational biology. While lots of successful methods can generate models with 3˜5A root-mean-square deviation (RMSD) from the solution, the progress of refining these models is quite slow. It is therefore urgently needed to develop effective methods to bring low-quality models to higher-accuracy ranges (e.g., less than 2 A RMSD). In this thesis, I present several novel computational methods to address the high-accuracy refinement problem. First, an enhanced sampling method, named parallel continuous simulated tempering (PCST), is developed to accelerate the molecular dynamics (MD) simulation. Second, two energy biasing methods, Structure-Based Model (SBM) and Ensemble-Based Model (EBM), are introduced to perform targeted sampling around important conformations. Third, a three-step method is developed to blindly select high-quality models along the MD simulation. These methods work together to make significant refinement of low-quality models without any knowledge of the solution. The effectiveness of these methods is examined in different applications. Using the PCST-SBM method, models with higher global distance test scores (GDT_TS) are generated and selected in the MD simulation of 18 targets from the refinement category of the 10th Critical Assessment of Structure Prediction (CASP10). In addition, in the refinement test of two CASP10 targets using the PCST-EBM method, it is indicated that EBM may bring the initial model to even higher-quality levels. Furthermore, a multi-round refinement protocol of PCST-SBM improves the model quality of a protein to the level that is sufficient high for the molecular replacement in X-ray crystallography. Our results justify the crucial position of enhanced sampling in the protein structure prediction and demonstrate that a considerable improvement of low-accuracy structures is still achievable with current force fields.

A Low-Cost and Secure Solution for e-Commerce

NASA Astrophysics Data System (ADS)

Pasquet, Marc; Vacquez, Delphine; Rosenberger, Christophe

We present in this paper a new architecture for remote banking and e-commerce applications. The proposed solution is designed to be low cost and provides some good guarantees of security for a client and his bank issuer. Indeed, the main problem for an issuer is to identify and authenticate one client (a cardholder) using his personal computer through the web when this client wants to access to remote banking services or when he wants to pay on a e-commerce site equipped with 3D-secure payment solution. The proposed solution described in this paper is MasterCard Chip Authentication Program compliant and was experimented in the project called SOPAS. The main contribution of this system consists in the use of a smartcard with a I2C bus that pilots a terminal only equipped with a screen and a keyboard. During the use of services, the user types his PIN code on the keyboard and all the security part of the transaction is performed by the chip of the smartcard. None information of security stays on the personal computer and a dynamic token created by the card is sent to the bank and verified by the front end. We present first the defined methodology and we analyze the main security aspects of the proposed solution.

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries

PubMed Central

Secomb, Timothy W.

2016-01-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10–30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. PMID:26443811

July 2012 Greenland melt extent enhanced by low-level liquid clouds.

PubMed

Bennartz, R; Shupe, M D; Turner, D D; Walden, V P; Steffen, K; Cox, C J; Kulie, M S; Miller, N B; Pettersen, C

2013-04-04

Melting of the world's major ice sheets can affect human and environmental conditions by contributing to sea-level rise. In July 2012, an historically rare period of extended surface melting was observed across almost the entire Greenland ice sheet, raising questions about the frequency and spatial extent of such events. Here we show that low-level clouds consisting of liquid water droplets ('liquid clouds'), via their radiative effects, played a key part in this melt event by increasing near-surface temperatures. We used a suite of surface-based observations, remote sensing data, and a surface energy-balance model. At the critical surface melt time, the clouds were optically thick enough and low enough to enhance the downwelling infrared flux at the surface. At the same time they were optically thin enough to allow sufficient solar radiation to penetrate through them and raise surface temperatures above the melting point. Outside this narrow range in cloud optical thickness, the radiative contribution to the surface energy budget would have been diminished, and the spatial extent of this melting event would have been smaller. We further show that these thin, low-level liquid clouds occur frequently, both over Greenland and across the Arctic, being present around 30-50 per cent of the time. Our results may help to explain the difficulties that global climate models have in simulating the Arctic surface energy budget, particularly as models tend to under-predict the formation of optically thin liquid clouds at supercooled temperatures--a process potentially necessary to account fully for temperature feedbacks in a warming Arctic climate.

A web-based rapid assessment tool for production publishing solutions

NASA Astrophysics Data System (ADS)

Sun, Tong

2010-02-01

Solution assessment is a critical first-step in understanding and measuring the business process efficiency enabled by an integrated solution package. However, assessing the effectiveness of any solution is usually a very expensive and timeconsuming task which involves lots of domain knowledge, collecting and understanding the specific customer operational context, defining validation scenarios and estimating the expected performance and operational cost. This paper presents an intelligent web-based tool that can rapidly assess any given solution package for production publishing workflows via a simulation engine and create a report for various estimated performance metrics (e.g. throughput, turnaround time, resource utilization) and operational cost. By integrating the digital publishing workflow ontology and an activity based costing model with a Petri-net based workflow simulation engine, this web-based tool allows users to quickly evaluate any potential digital publishing solutions side-by-side within their desired operational contexts, and provides a low-cost and rapid assessment for organizations before committing any purchase. This tool also benefits the solution providers to shorten the sales cycles, establishing a trustworthy customer relationship and supplement the professional assessment services with a proven quantitative simulation and estimation technology.

Li2MoO4 crystal growth from solution activated by low-frequency vibrations

NASA Astrophysics Data System (ADS)

Barinova, Olga; Sadovskiy, Andrey; Ermochenkov, Ivan; Kirsanova, Svetlana; Sukhanova, Ekaterina; Kostikov, Vladimir; Belov, Stanislav; Mozhevitina, Elena; Khomyakov, Andrew; Kuchuk, Zhanna; Zharikov, Eugeny; Avetissov, Igor

2017-01-01

The possibility of Li2MoO4 crystal growth from aqueous solutions activated by axial vibrational control (AVC) technique was investigated. It was found out that a low-frequency mechanical activation of the solution led to an increase of Li2MoO4 equilibrium solubility in aqueous solution for 11 rel% in the 25-29 °C temperature range. The changes in solution structure were analyzed in situ by Raman study of the solution. The AVC activation of solution resulted in a re-faceting of growing crystals, a smoothing of a face surface morphology and reduction of water content in the crystal.

Exact solutions and low-frequency instability of the adiabatic auroral arc model

NASA Technical Reports Server (NTRS)

Cornwall, John M.

1988-01-01

The adiabatic auroral arc model couples a kinetic theory parallel current driven by mirror forces to horizontal ionospheric currents; the resulting equations are nonlinear. Some exact stationary solutions to these equations, some of them based on the Liouville equation, are developed, with both latitudinal and longitudinal spatial variations. These Liouville equation exact solutions are related to stability boundaries of low-frequency instabilities such as Kelvin-Helmholtz, as shown by a study of a simplified model.

Physico-chemical properties of aqueous drug solutions: From the basic thermodynamics to the advanced experimental and simulation results.

PubMed

Bellich, Barbara; Gamini, Amelia; Brady, John W; Cesàro, Attilio

2018-04-05

The physical chemical properties of aqueous solutions of model compounds are illustrated in relation to hydration and solubility issues by using three perspectives: thermodynamic, spectroscopic and molecular dynamics simulations. The thermodynamic survey of the fundamental backgrounds of concentration dependence and experimental solubility results show some peculiar behavior of aqueous solutions with several types of similar solutes. Secondly, the use of a variety of experimental spectroscopic devices, operating under different experimental conditions of dimension and frequency, has produced a large amount of structural and dynamic data on aqueous solutions showing the richness of the information produced, depending on where and how the experiment is carried out. Finally, the use of molecular dynamics computational work is presented to highlight how the different types of solute functional groups and surface topologies organize adjacent water molecules differently. The highly valuable contribution of computer simulation studies in providing molecular explanations for experimental deductions, either of a thermodynamic or spectroscopic nature, is shown to have changed the current knowledge of many aqueous solution processes. While this paper is intended to provide a collective view on the latest literature results, still the presentation aims at a tutorial explanation of the potentials of the three methodologies in the field of aqueous solutions of pharmaceutical molecules. Copyright © 2018. Published by Elsevier B.V.

Numerical simulation and analysis for low-frequency rock physics measurements

NASA Astrophysics Data System (ADS)

Dong, Chunhui; Tang, Genyang; Wang, Shangxu; He, Yanxiao

2017-10-01

In recent years, several experimental methods have been introduced to measure the elastic parameters of rocks in the relatively low-frequency range, such as differential acoustic resonance spectroscopy (DARS) and stress-strain measurement. It is necessary to verify the validity and feasibility of the applied measurement method and to quantify the sources and levels of measurement error. Relying solely on the laboratory measurements, however, we cannot evaluate the complete wavefield variation in the apparatus. Numerical simulations of elastic wave propagation, on the other hand, are used to model the wavefield distribution and physical processes in the measurement systems, and to verify the measurement theory and analyze the measurement results. In this paper we provide a numerical simulation method to investigate the acoustic waveform response of the DARS system and the quasi-static responses of the stress-strain system, both of which use axisymmetric apparatus. We applied this method to parameterize the properties of the rock samples, the sample locations and the sensor (hydrophone and strain gauges) locations and simulate the measurement results, i.e. resonance frequencies and axial and radial strains on the sample surface, from the modeled wavefield following the physical experiments. Rock physical parameters were estimated by inversion or direct processing of these data, and showed a perfect match with the true values, thus verifying the validity of the experimental measurements. Error analysis was also conducted for the DARS system with 18 numerical samples, and the sources and levels of error are discussed. In particular, we propose an inversion method for estimating both density and compressibility of these samples. The modeled results also showed fairly good agreement with the real experiment results, justifying the effectiveness and feasibility of our modeling method.

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

PubMed

Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

2010-04-15

We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

Internal curvature signal and noise in low- and high-level vision

PubMed Central

Grabowecky, Marcia; Kim, Yee Joon; Suzuki, Satoru

2011-01-01

How does internal processing contribute to visual pattern perception? By modeling visual search performance, we estimated internal signal and noise relevant to perception of curvature, a basic feature important for encoding of three-dimensional surfaces and objects. We used isolated, sparse, crowded, and face contexts to determine how internal curvature signal and noise depended on image crowding, lateral feature interactions, and level of pattern processing. Observers reported the curvature of a briefly flashed segment, which was presented alone (without lateral interaction) or among multiple straight segments (with lateral interaction). Each segment was presented with no context (engaging low-to-intermediate-level curvature processing), embedded within a face context as the mouth (engaging high-level face processing), or embedded within an inverted-scrambled-face context as a control for crowding. Using a simple, biologically plausible model of curvature perception, we estimated internal curvature signal and noise as the mean and standard deviation, respectively, of the Gaussian-distributed population activity of local curvature-tuned channels that best simulated behavioral curvature responses. Internal noise was increased by crowding but not by face context (irrespective of lateral interactions), suggesting prevention of noise accumulation in high-level pattern processing. In contrast, internal curvature signal was unaffected by crowding but modulated by lateral interactions. Lateral interactions (with straight segments) increased curvature signal when no contextual elements were added, but equivalent interactions reduced curvature signal when each segment was presented within a face. These opposing effects of lateral interactions are consistent with the phenomena of local-feature contrast in low-level processing and global-feature averaging in high-level processing. PMID:21209356

An Alignment/Transfer Experiment with Low Socioeconomic Level Students.

ERIC Educational Resources Information Center

Elia, June Isaacs

1994-01-01

This study examined the amount of variance explained by alignment of testing to instruction among low socioeconomic level fourth graders, proposing two instructional alignment hypotheses. Results indicated that alignment had an unusually high effect. Low performing low socioeconomic level students achieved high success levels when conditions of…

Understanding Barriers and Solutions Affecting Preschool Attendance in Low-Income Families

ERIC Educational Resources Information Center

Susman-Stillman, Amy; Englund, Michelle M.; Storm, Karen J.; Bailey, Ann E.

2018-01-01

Preschool attendance problems negatively impact children's school readiness skills and future school attendance. Parents are critical to preschoolers' attendance. This study explored parental barriers and solutions to preschool attendance in low-income families. School-district administrative data from a racially/ethnically diverse sample of…

Gradient Augmented Level Set Method for Two Phase Flow Simulations with Phase Change

NASA Astrophysics Data System (ADS)

Anumolu, C. R. Lakshman; Trujillo, Mario F.

2016-11-01

A sharp interface capturing approach is presented for two-phase flow simulations with phase change. The Gradient Augmented Levelset method is coupled with the two-phase momentum and energy equations to advect the liquid-gas interface and predict heat transfer with phase change. The Ghost Fluid Method (GFM) is adopted for velocity to discretize the advection and diffusion terms in the interfacial region. Furthermore, the GFM is employed to treat the discontinuity in the stress tensor, velocity, and temperature gradient yielding an accurate treatment in handling jump conditions. Thermal convection and diffusion terms are approximated by explicitly identifying the interface location, resulting in a sharp treatment for the energy solution. This sharp treatment is extended to estimate the interfacial mass transfer rate. At the computational cell, a d-cubic Hermite interpolating polynomial is employed to describe the interface location, which is locally fourth-order accurate. This extent of subgrid level description provides an accurate methodology for treating various interfacial processes with a high degree of sharpness. The ability to predict the interface and temperature evolutions accurately is illustrated by comparing numerical results with existing 1D to 3D analytical solutions.

Solution to the mean king's problem with mutually unbiased bases for arbitrary levels

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

Kimura, Gen; Tanaka, Hajime; Ozawa, Masanao

2006-05-15

The mean king's problem with mutually unbiased bases is reconsidered for arbitrary d-level systems. Hayashi et al. [Phys. Rev. A 71, 052331 (2005)] related the problem to the existence of a maximal set of d-1 mutually orthogonal Latin squares, in their restricted setting that allows only measurements of projection-valued measures. However, we then cannot find a solution to the problem when, e.g., d=6 or d=10. In contrast to their result, we show that the king's problem always has a solution for arbitrary levels if we also allow positive operator-valued measures. In constructing the solution, we use orthogonal arrays in combinatorialmore » design theory.« less

Low-temperature lithium diffusion in simulated high-level boroaluminosilicate nuclear waste glasses

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

Neeway, James J.; Kerisit, Sebastien N.; Gin, Stephane

2014-12-01

Ion exchange is recognized as an integral, if underrepresented, mechanism influencing glass corrosion. However, due to the formation of various alteration layers in the presence of water, it is difficult to conclusively deconvolute the mechanisms of ion exchange from other processes occurring simultaneously during corrosion. In this work, an operationally inert non-aqueous solution was used as an alkali source material to isolate ion exchange and study the solid-state diffusion of lithium. Specifically, the experiments involved contacting glass coupons relevant to the immobilization of high-level nuclear waste, SON68 and CJ-6, which contained Li in natural isotope abundance, with a non-aqueous solutionmore » of 6LiCl dissolved in dimethyl sulfoxide at 90 °C for various time periods. The depth profiles of major elements in the glass coupons were measured using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Lithium interdiffusion coefficients, D Li, were then calculated based on the measured depth profiles. The results indicate that the penetration of 6Li is rapid in both glasses with the simplified CJ-6 glass (D 6Li ≈ 4.0-8.0 × 10 -21 m 2/s) exhibiting faster exchange than the more complex SON68 glass (D Li ≈ 2.0-4.0 × 10 -21 m 2/s). Additionally, sodium ions present in the glass were observed to participate in ion exchange reactions; however, different diffusion coefficients were necessary to fit the diffusion profiles of the two alkali ions. Implications of the diffusion coefficients obtained in the absence of alteration layers to the long-term performance of nuclear waste glasses in a geological repository system are also discussed.« less

Low-Sodium Versus Standard-Sodium Peritoneal Dialysis Solution in Hypertensive Patients: A Randomized Controlled Trial.

PubMed

Rutkowski, Bolesław; Tam, Paul; van der Sande, Frank M; Vychytil, Andreas; Schwenger, Vedat; Himmele, Rainer; Gauly, Adelheid

2016-05-01

Peritoneal dialysis (PD) solutions with reduced sodium content may have advantages for hypertensive patients; however, they have lower osmolarity and solvent drag, so the achieved Kt/Vurea may be lower. Furthermore, the increased transperitoneal membrane sodium gradient can influence sodium balance with consequences for blood pressure (BP) control. Prospective, randomized, double-blind clinical trial to prove the noninferiority of total weekly Kt/Vurea with low-sodium versus standard-sodium PD solution, with the lower confidence limit above the clinically accepted difference of -0.5. Hypertensive patients (≥ 1 antihypertensive drug, including diuretics, or office systolic BP ≥ 130 mmHg) on continuous ambulatory PD therapy from 17 sites. 108 patients were randomly assigned (1:1) to 6-month treatments with either low-sodium (125 mmol/L of sodium; 1.5%, 2.3%, or 4.25% glucose; osmolarity, 338-491 mOsm/L) or standard-sodium (134 mmol/L of sodium; 1.5%, 2.3%, or 4.25% glucose; osmolarity, 356-509 mOsm/L) PD solution. Primary end point: weekly total Kt/Vurea; secondary outcomes: BP control, safety, and tolerability. Total Kt/Vurea was determined from 24-hour dialysate and urine collection; BP, by office measurement. Total Kt/Vurea after 12 weeks was 2.53 ± 0.89 in the low-sodium group (n = 40) and 2.97 ± 1.58 in the control group (n = 42). The noninferiority of total Kt/Vurea could not be confirmed. There was no difference for peritoneal Kt/Vurea (1.70 ± 0.38 with low sodium, 1.77 ± 0.44 with standard sodium), but there was a difference in renal Kt/Vurea (0.83 ± 0.80 with low sodium, 1.20 ± 1.54 with standard sodium). Mean daily sodium removal with dialysate at week 12 was 1.188 g higher in the low-sodium group (P < 0.001). BP changed marginally with standard-sodium solution, but decreased with low-sodium PD solution, resulting in less antihypertensive medication. Broader variability of study population than anticipated, particularly regarding residual kidney

Low-Power SOI CMOS Transceiver

NASA Technical Reports Server (NTRS)

Fujikawa, Gene (Technical Monitor); Cheruiyot, K.; Cothern, J.; Huang, D.; Singh, S.; Zencir, E.; Dogan, N.

2003-01-01

The work aims at developing a low-power Silicon on Insulator Complementary Metal Oxide Semiconductor (SOI CMOS) Transceiver for deep-space communications. RF Receiver must accomplish the following tasks: (a) Select the desired radio channel and reject other radio signals, (b) Amplify the desired radio signal and translate them back to baseband, and (c) Detect and decode the information with Low BER. In order to minimize cost and achieve high level of integration, receiver architecture should use least number of external filters and passive components. It should also consume least amount of power to minimize battery cost, size, and weight. One of the most stringent requirements for deep-space communication is the low-power operation. Our study identified that two candidate architectures listed in the following meet these requirements: (1) Low-IF receiver, (2) Sub-sampling receiver. The low-IF receiver uses minimum number of external components. Compared to Zero-IF (Direct conversion) architecture, it has less severe offset and flicker noise problems. The Sub-sampling receiver amplifies the RF signal and samples it using track-and-hold Subsampling mixer. These architectures provide low-power solution for the short- range communications missions on Mars. Accomplishments to date include: (1) System-level design and simulation of a Double-Differential PSK receiver, (2) Implementation of Honeywell SOI CMOS process design kit (PDK) in Cadence design tools, (3) Design of test circuits to investigate relationships between layout techniques, geometry, and low-frequency noise in SOI CMOS, (4) Model development and verification of on-chip spiral inductors in SOI CMOS process, (5) Design/implementation of low-power low-noise amplifier (LNA) and mixer for low-IF receiver, and (6) Design/implementation of high-gain LNA for sub-sampling receiver. Our initial results show that substantial improvement in power consumption is achieved using SOI CMOS as compared to standard CMOS

Estimation of low-level neutron dose-equivalent rate by using extrapolation method for a curie level Am-Be neutron source.

PubMed

Li, Gang; Xu, Jiayun; Zhang, Jie

2015-01-01

Neutron radiation protection is an important research area because of the strong radiation biological effect of neutron field. The radiation dose of neutron is closely related to the neutron energy, and the connected relationship is a complex function of energy. For the low-level neutron radiation field (e.g. the Am-Be source), the commonly used commercial neutron dosimeter cannot always reflect the low-level dose rate, which is restricted by its own sensitivity limit and measuring range. In this paper, the intensity distribution of neutron field caused by a curie level Am-Be neutron source was investigated by measuring the count rates obtained through a 3 He proportional counter at different locations around the source. The results indicate that the count rates outside of the source room are negligible compared with the count rates measured in the source room. In the source room, 3 He proportional counter and neutron dosimeter were used to measure the count rates and dose rates respectively at different distances to the source. The results indicate that both the count rates and dose rates decrease exponentially with the increasing distance, and the dose rates measured by a commercial dosimeter are in good agreement with the results calculated by the Geant4 simulation within the inherent errors recommended by ICRP and IEC. Further studies presented in this paper indicate that the low-level neutron dose equivalent rates in the source room increase exponentially with the increasing low-energy neutron count rates when the source is lifted from the shield with different radiation intensities. Based on this relationship as well as the count rates measured at larger distance to the source, the dose rates can be calculated approximately by the extrapolation method. This principle can be used to estimate the low level neutron dose values in the source room which cannot be measured directly by a commercial dosimeter. Copyright © 2014 Elsevier Ltd. All rights reserved.

Accuracy in contouring of small and low contrast lesions: Comparison between diagnostic quality computed tomography scanner and computed tomography simulation scanner-A phantom study

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

Ho, Yick Wing, E-mail: mpr@hksh.com; Wong, Wing Kei Rebecca; Yu, Siu Ki

2012-01-01

To evaluate the accuracy in detection of small and low-contrast regions using a high-definition diagnostic computed tomography (CT) scanner compared with a radiotherapy CT simulation scanner. A custom-made phantom with cylindrical holes of diameters ranging from 2-9 mm was filled with 9 different concentrations of contrast solution. The phantom was scanned using a 16-slice multidetector CT simulation scanner (LightSpeed RT16, General Electric Healthcare, Milwaukee, WI) and a 64-slice high-definition diagnostic CT scanner (Discovery CT750 HD, General Electric Healthcare). The low-contrast regions of interest (ROIs) were delineated automatically upon their full width at half maximum of the CT number profile inmore » Hounsfield units on a treatment planning workstation. Two conformal indexes, CI{sub in}, and CI{sub out}, were calculated to represent the percentage errors of underestimation and overestimation in the automated contours compared with their actual sizes. Summarizing the conformal indexes of different sizes and contrast concentration, the means of CI{sub in} and CI{sub out} for the CT simulation scanner were 33.7% and 60.9%, respectively, and 10.5% and 41.5% were found for the diagnostic CT scanner. The mean differences between the 2 scanners' CI{sub in} and CI{sub out} were shown to be significant with p < 0.001. A descending trend of the index values was observed as the ROI size increases for both scanners, which indicates an improved accuracy when the ROI size increases, whereas no observable trend was found in the contouring accuracy with respect to the contrast levels in this study. Images acquired by the diagnostic CT scanner allow higher accuracy on size estimation compared with the CT simulation scanner in this study. We recommend using a diagnostic CT scanner to scan patients with small lesions (<1 cm in diameter) for radiotherapy treatment planning, especially for those pending for stereotactic radiosurgery in which accurate delineation of

Removal of a hazardous heavy metal from aqueous solution using functionalized graphene and boron nitride nanosheets: Insights from simulations.

PubMed

Azamat, Jafar; Sattary, Batoul Shirforush; Khataee, Alireza; Joo, Sang Woo

2015-09-01

A computer simulation was performed to investigate the removal of Zn(2+) as a heavy metal from aqueous solution using the functionalized pore of a graphene nanosheet and boron nitride nanosheet (BNNS). The simulated systems were comprised of a graphene nanosheet or BNNS with a functionalized pore containing an aqueous ionic solution of zinc chloride. In order to remove heavy metal from an aqueous solution using the functionalized pore of a graphene nanosheet and BNNS, an external voltage was applied along the z-axis of the simulated box. For the selective removal of zinc ions, the pores of graphene and BNNS were functionalized by passivating each atom at the pore edge with appropriate atoms. For complete analysis systems, we calculated the potential of the mean force of ions, the radial distribution function of ion-water, the residence time of ions, the hydrogen bond, and the autocorrelation function of the hydrogen bond. Copyright © 2015 Elsevier Inc. All rights reserved.

High-Sensitivity Surface-Enhanced Raman Scattering (SERS) Substrate Based on a Gold Colloid Solution with a pH Change for Detection of Trace-Level Polycyclic Aromatic Hydrocarbons in Aqueous Solution.

PubMed

Shi, Xiaofeng; Liu, Shu; Han, Xiaohong; Ma, Jun; Jiang, Yongchao; Yu, Guifeng

2015-05-01

In this study, a gold colloid solution whose parameters were optimized, and without any surfactants, was developed as a surface-enhanced Raman scattering (SERS) substrate for the detection of trace-level polycyclic aromatic hydrocarbons (PAHs). A gold colloid solution with 57 nm gold particles and pH 13 was prepared to be the SERS substrate. It had impressive enhancement that was two orders of magnitude higher than that of a gold colloid solution with 57 nm gold particles and without pH change (pH 6). Even with a compact field-based Raman spectrometer, naphthalene, phenanthrene, anthracene, fluoranthene, and pyrene were detected, with limits of detection at 6.8 nM, 3.4 nM, 1.8 nM, 0.68 nM (680 pM), and 0.44 nM (440 pM), respectively. The significant enhancement was ascribed to an electromagnetic mechanism and a charge-transfer mechanism. Quantitative analyses for these five PAHs in water were also performed. The SERS intensities of PAHs were found to have good linear dependence relations with the concentrations in low concentration. This high-sensitivity, easily prepared substrate offers a promising technology for the quantitative detection of trace-level PAHs.

Numerical Simulations of STOVL Hot Gas Ingestion in Ground Proximity Using a Multigrid Solution Procedure

NASA Technical Reports Server (NTRS)

Wang, Gang

2003-01-01

A multi grid solution procedure for the numerical simulation of turbulent flows in complex geometries has been developed. A Full Multigrid-Full Approximation Scheme (FMG-FAS) is incorporated into the continuity and momentum equations, while the scalars are decoupled from the multi grid V-cycle. A standard kappa-Epsilon turbulence model with wall functions has been used to close the governing equations. The numerical solution is accomplished by solving for the Cartesian velocity components either with a traditional grid staggering arrangement or with a multiple velocity grid staggering arrangement. The two solution methodologies are evaluated for relative computational efficiency. The solution procedure with traditional staggering arrangement is subsequently applied to calculate the flow and temperature fields around a model Short Take-off and Vertical Landing (STOVL) aircraft hovering in ground proximity.

Low-cloud characteristics over the tropical western Pacific from ARM observations and CAM5 simulations

DOE PAGES

Chandra, Arunchandra S.; Zhang, Chidong; Klein, Stephen A.; ...

2015-09-10

Here, this study evaluates the ability of the Community Atmospheric Model version 5 (CAM5) to reproduce low clouds observed by the Atmospheric Radiation Measurement (ARM) cloud radar at Manus Island of the tropical western Pacific during the Years of Tropical Convection. Here low clouds are defined as clouds with their tops below the freezing level and bases within the boundary layer. Low-cloud statistics in CAM5 simulations and ARM observations are compared in terms of their general occurrence, mean vertical profiles, fraction of precipitating versus nonprecipitating events, diurnal cycle, and monthly time series. Other types of clouds are included to putmore » the comparison in a broader context. The comparison shows that the model overproduces total clouds and their precipitation fraction but underestimates low clouds in general. The model, however, produces excessive low clouds in a thin layer between 954 and 930 hPa, which coincides with excessive humidity near the top of the mixed layer. This suggests that the erroneously excessive low clouds stem from parameterization of both cloud and turbulence mixing. The model also fails to produce the observed diurnal cycle in low clouds, not exclusively due to the model coarse grid spacing that does not resolve Manus Island. Lastly, this study demonstrates the utility of ARM long-term cloud observations in the tropical western Pacific in verifying low clouds simulated by global climate models, illustrates issues of using ARM observations in model validation, and provides an example of severe model biases in producing observed low clouds in the tropical western Pacific.« less

Multiphase flow experiments, mathematical modeling and numerical simulation of the water - gas - solute movement

NASA Astrophysics Data System (ADS)

Li, Y.; Ma, X.; Su, N.

2013-12-01

The movement of water and solute into and through the vadose zone is, in essence, an issue of immiscible displacement in pore-space network of a soil. Therefore, multiphase flow and transport in porous media, referring to three medium: air, water, and the solute, pose one of the largest unresolved challenges for porous medium fluid seepage. However, this phenomenon has always been largely neglected. It is expected that a reliable analysis model of the multi-phase flow in soil can truly reflect the process of natural movement about the infiltration, which is impossible to be observed directly. In such cases, geophysical applications of the nuclear magnetic resonance (NMR) provides the opportunity to measure the water movements into soils directly over a large scale from tiny pore to regional scale, accordingly enable it available both on the laboratory and on the field. In addition, the NMR provides useful information about the pore space properties. In this study, we proposed both laboratory and field experiments to measure the multi-phase flow parameters, together with optimize the model in computer programming based on the fractional partial differential equations (fPDE). In addition, we establish, for the first time, an infiltration model including solute flowing with water, which has huge influence on agriculture and soil environment pollution. Afterwards, with data collected from experiments, we simulate the model and analyze the spatial variability of parameters. Simulations are also conducted according to the model to evaluate the effects of airflow on water infiltration and other effects such as solute and absorption. It has significant meaning to oxygen irrigation aiming to higher crop yield, and shed more light into the dam slope stability. In summary, our framework is a first-time model added in solute to have a mathematic analysis with the fPDE and more instructive to agriculture activities.

Numerical Simulation of Droplet Breakup and Collision in the Solution Precursor Plasma Spraying

NASA Astrophysics Data System (ADS)

Shan, Y.; Coyle, T. W.; Mostaghimi, J.

2007-12-01

Finely structured ceramic coatings can be obtained by solution precursor plasma spraying. The final structure of the coating highly depends on the droplet size and velocity distribution at the injection, the evolution of the spray in the jet, and droplet breakup and collision within the spray. This article describes a 3D model to simulate the transport phenomena and the trajectory and heating of the solution spray in the process. O’Rourke’s droplet collision model is used to take into account the influence of droplet collision. The influence of droplet breakup is also considered by implementing TAB droplet breakup models into the plasma jet model. The effects of droplet collisions and breakup on the droplet size, velocity, and temperature distribution of the solution spray are investigated. The results indicate that droplet breakup and collision play an important role in determining the final particle size and velocity distributions on the substrate.

Computational study of nonlinear plasma waves. [plasma simulation model applied to electrostatic waves in collisionless plasma

NASA Technical Reports Server (NTRS)

Matsuda, Y.

1974-01-01

A low-noise plasma simulation model is developed and applied to a series of linear and nonlinear problems associated with electrostatic wave propagation in a one-dimensional, collisionless, Maxwellian plasma, in the absence of magnetic field. It is demonstrated that use of the hybrid simulation model allows economical studies to be carried out in both the linear and nonlinear regimes with better quantitative results, for comparable computing time, than can be obtained by conventional particle simulation models, or direct solution of the Vlasov equation. The characteristics of the hybrid simulation model itself are first investigated, and it is shown to be capable of verifying the theoretical linear dispersion relation at wave energy levels as low as .000001 of the plasma thermal energy. Having established the validity of the hybrid simulation model, it is then used to study the nonlinear dynamics of monochromatic wave, sideband instability due to trapped particles, and satellite growth.

LES-ODT Simulations of Turbulent Reacting Shear Layers

NASA Astrophysics Data System (ADS)

Hoffie, Andreas; Echekki, Tarek

2012-11-01

Large-eddy simulations (LES) combined with the one-dimensional turbulence (ODT) simulations of a spatially developing turbulent reacting shear layer with heat release and high Reynolds numbers were conducted and compared to results from direct numerical simulations (DNS) of the same configuration. The LES-ODT approach is based on LES solutions for momentum on a coarse grid and solutions for momentum and reactive scalars on a fine ODT grid, which is embedded in the LES computational domain. The shear layer is simulated with a single-step, second-order reaction with an Arrhenius reaction rate. The transport equations are solved using a low Mach number approximation. The LES-ODT simulations yield reasonably accurate predictions of turbulence and passive/reactive scalars' statistics compared to DNS results.

A numerical solution for thermoacoustic convection of fluids in low gravity

NASA Technical Reports Server (NTRS)

Spradley, L. W.; Bourgeois, S. V., Jr.; Fan, C.; Grodzka, P. G.

1973-01-01

A finite difference numerical technique for solving the differential equations which describe thermal convection of compressible fluids in low gravity are reported. Results of one-dimensional calculations are presented, and comparisons are made to previous solutions. The primary result presented is a one-dimensional radial model of the Apollo 14 heat flow and convection demonstration flight experiment. The numerical calculations show that thermally induced convective motion in a confined fluid can have significant effects on heat transfer in a low gravity environment.

Low-level awareness accompanies "unconscious" high-level processing during continuous flash suppression.

PubMed

Gelbard-Sagiv, Hagar; Faivre, Nathan; Mudrik, Liad; Koch, Christof

2016-01-01

The scope and limits of unconscious processing are a matter of ongoing debate. Lately, continuous flash suppression (CFS), a technique for suppressing visual stimuli, has been widely used to demonstrate surprisingly high-level processing of invisible stimuli. Yet, recent studies showed that CFS might actually allow low-level features of the stimulus to escape suppression and be consciously perceived. The influence of such low-level awareness on high-level processing might easily go unnoticed, as studies usually only probe the visibility of the feature of interest, and not that of lower-level features. For instance, face identity is held to be processed unconsciously since subjects who fail to judge the identity of suppressed faces still show identity priming effects. Here we challenge these results, showing that such high-level priming effects are indeed induced by faces whose identity is invisible, but critically, only when a lower-level feature, such as color or location, is visible. No evidence for identity processing was found when subjects had no conscious access to any feature of the suppressed face. These results suggest that high-level processing of an image might be enabled by-or co-occur with-conscious access to some of its low-level features, even when these features are not relevant to the processed dimension. Accordingly, they call for further investigation of lower-level awareness during CFS, and reevaluation of other unconscious high-level processing findings.

Development of a task-level robot programming and simulation system

NASA Technical Reports Server (NTRS)

Liu, H.; Kawamura, K.; Narayanan, S.; Zhang, G.; Franke, H.; Ozkan, M.; Arima, H.; Liu, H.

1987-01-01

An ongoing project in developing a Task-Level Robot Programming and Simulation System (TARPS) is discussed. The objective of this approach is to design a generic TARPS that can be used in a variety of applications. Many robotic applications require off-line programming, and a TARPS is very useful in such applications. Task level programming is object centered in that the user specifies tasks to be performed instead of robot paths. Graphics simulation provides greater flexibility and also avoids costly machine setup and possible damage. A TARPS has three major modules: world model, task planner and task simulator. The system architecture, design issues and some preliminary results are given.

Interactions of solutes and streambed sediment: 2. A dynamic analysis of coupled hydrologic and chemical processes that determine solute transport

USGS Publications Warehouse

Bencala, Kenneth E.

1984-01-01

Solute transport in streams is determined by the interaction of physical and chemical processes. Data from an injection experiment for chloride and several cations indicate significant influence of solutestreambed processes on transport in a mountain stream. These data are interpreted in terms of transient storage processes for all tracers and sorption processes for the cations. Process parameter values are estimated with simulations based on coupled quasi-two-dimensional transport and first-order mass transfer sorption. Comparative simulations demonstrate the relative roles of the physical and chemical processes in determining solute transport. During the first 24 hours of the experiment, chloride concentrations were attenuated relative to expected plateau levels. Additional attenuation occurred for the sorbing cation strontium. The simulations account for these storage processes. Parameter values determined by calibration compare favorably with estimates from other studies in mountain streams. Without further calibration, the transport of potassium and lithium is adequately simulated using parameters determined in the chloride-strontium simulation and with measured cation distribution coefficients.

10 CFR 71.14 - Exemption for low-level materials.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 2 2011-01-01 2011-01-01 false Exemption for low-level materials. 71.14 Section 71.14... Exemptions § 71.14 Exemption for low-level materials. (a) A licensee is exempt from all the requirements of this part with respect to shipment or carriage of the following low-level materials: (1) Natural...

10 CFR 71.14 - Exemption for low-level materials.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 2 2010-01-01 2010-01-01 false Exemption for low-level materials. 71.14 Section 71.14... Exemptions § 71.14 Exemption for low-level materials. (a) A licensee is exempt from all the requirements of this part with respect to shipment or carriage of the following low-level materials: (1) Natural...

A Green's function method for simulation of time-dependent solute transport and reaction in realistic microvascular geometries.

PubMed

Secomb, Timothy W

2016-12-01

A novel theoretical method is presented for simulating the spatially resolved convective and diffusive transport of reacting solutes between microvascular networks and the surrounding tissues. The method allows for efficient computational solution of problems involving convection and non-linear binding of solutes in blood flowing through microvascular networks with realistic 3D geometries, coupled with transvascular exchange and diffusion and reaction in the surrounding tissue space. The method is based on a Green's function approach, in which the solute concentration distribution in the tissue is expressed as a sum of fields generated by time-varying distributions of discrete sources and sinks. As an example of the application of the method, the washout of an inert diffusible tracer substance from a tissue region perfused by a network of microvessels is simulated, showing its dependence on the solute's transvascular permeability and tissue diffusivity. Exponential decay of the washout concentration is predicted, with rate constants that are about 10-30% lower than the rate constants for a tissue cylinder model with the same vessel length, vessel surface area and blood flow rate per tissue volume. © The authors 2015. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

High-performance, low-operating voltage, and solution-processable organic field-effect transistor with silk fibroin as the gate dielectric

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

Shi, Leilei; Xu, Xinjun, E-mail: xuxj@mater.ustb.edu.cn, E-mail: lidong@mater.ustb.edu.cn; Ma, Mingchao

2014-01-13

We report the use of silk fibroin as the gate dielectric material in solution-processed organic field-effect transistors (OFETs) with poly(3-hexylthiophene) (P3HT) as the semiconducting layer. Such OFETs exhibit a low threshold of −0.77 V and a low-operating voltage (0 to −3 V) compatible with the voltage level commonly-used in current electronic industry. The carrier mobility of such OFETs is as high as 0.21 cm{sup 2} V{sup −1} s{sup −1} in the saturation regime, comparable to the best value of P3HT-based OFETs with dielectric layer that is not solution-processed. The high-performance of this kind of OFET is related with the high contentmore » of β strands in fibroin dielectric which leads to an array of fibers in a highly ordered structure, thus reducing the trapping sites at the semiconductor/dielectric interface.« less

Toward new instruments for measurement of low concentration hydrogen sulfide in small-quantity aqueous solutions

NASA Astrophysics Data System (ADS)

Wu, Xiao Chu; Qing Wu, Dong; Sammynaiken, R.; Yang, Wei; Wang, Rui; Zhang, W. J.

2008-11-01

Endogenously generated hydrogen sulfide (H2S) has been found to play some important physiological roles in the nervous and cardiovascular systems, such as a neuromodulator and a vasorelaxant. These roles are in contrast to our common perception that H2S is toxic. However, whether H2S plays a positive or negative role is dependent on the H2S concentration levels in mammals. This further puts a high demand on the accurate measurement of H2S in mammals with a further desire to be real time, continuous and in vivo. Existing methods for H2S measurement require a large number of tissue samples with complex procedures, and these methods are extremely invasive. The development of new in vivo and real-time methods for measuring H2S is, however, a great challenge. In the present study, we proposed and examined five potential H2S measurement methods: (1) atomic force microscopy with coating materials, (2) Raman spectroscopy on the H2S solutions, (3) gas chromatography/mass spectroscopy (with the static headspace technique) on the H2S solutions, (4) mass spectroscopy on unfunctionalized carbon nanotubes treated with the H2S solutions and (5) Raman spectroscopy on unfunctionalized carbon nanotubes treated with the H2S solutions. Our study concluded that method (5) is the most promising one for detecting low concentration H2S in small-quantity aqueous solutions in terms of measurement resolution and non-invasiveness, but the method is not very robust.

Low-level information and high-level perception: the case of speech in noise.

PubMed

Nahum, Mor; Nelken, Israel; Ahissar, Merav

2008-05-20

Auditory information is processed in a fine-to-crude hierarchical scheme, from low-level acoustic information to high-level abstract representations, such as phonological labels. We now ask whether fine acoustic information, which is not retained at high levels, can still be used to extract speech from noise. Previous theories suggested either full availability of low-level information or availability that is limited by task difficulty. We propose a third alternative, based on the Reverse Hierarchy Theory (RHT), originally derived to describe the relations between the processing hierarchy and visual perception. RHT asserts that only the higher levels of the hierarchy are immediately available for perception. Direct access to low-level information requires specific conditions, and can be achieved only at the cost of concurrent comprehension. We tested the predictions of these three views in a series of experiments in which we measured the benefits from utilizing low-level binaural information for speech perception, and compared it to that predicted from a model of the early auditory system. Only auditory RHT could account for the full pattern of the results, suggesting that similar defaults and tradeoffs underlie the relations between hierarchical processing and perception in the visual and auditory modalities.

Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water

PubMed Central

Raschke, Tanya M.; Tsai, Jerry; Levitt, Michael

2001-01-01

The hydrophobic interaction, the tendency for nonpolar molecules to aggregate in solution, is a major driving force in biology. In a direct approach to the physical basis of the hydrophobic effect, nanosecond molecular dynamics simulations were performed on increasing numbers of hydrocarbon solute molecules in water-filled boxes of different sizes. The intermittent formation of solute clusters gives a free energy that is proportional to the loss in exposed molecular surface area with a constant of proportionality of 45 ± 6 cal/mol⋅Å2. The molecular surface area is the envelope of the solute cluster that is impenetrable by solvent and is somewhat smaller than the more traditional solvent-accessible surface area, which is the area transcribed by the radius of a solvent molecule rolled over the surface of the cluster. When we apply a factor relating molecular surface area to solvent-accessible surface area, we obtain 24 cal/mol⋅Å2. Ours is the first direct calculation, to our knowledge, of the hydrophobic interaction from molecular dynamics simulations; the excellent qualitative and quantitative agreement with experiment proves that simple van der Waals interactions and atomic point-charge electrostatics account for the most important driving force in biology. PMID:11353861

A Framework for Translating a High Level Security Policy into Low Level Security Mechanisms

NASA Astrophysics Data System (ADS)

Hassan, Ahmed A.; Bahgat, Waleed M.

2010-01-01

Security policies have different components; firewall, active directory, and IDS are some examples of these components. Enforcement of network security policies to low level security mechanisms faces some essential difficulties. Consistency, verification, and maintenance are the major ones of these difficulties. One approach to overcome these difficulties is to automate the process of translation of high level security policy into low level security mechanisms. This paper introduces a framework of an automation process that translates a high level security policy into low level security mechanisms. The framework is described in terms of three phases; in the first phase all network assets are categorized according to their roles in the network security and relations between them are identified to constitute the network security model. This proposed model is based on organization based access control (OrBAC). However, the proposed model extend the OrBAC model to include not only access control policy but also some other administrative security policies like auditing policy. Besides, the proposed model enables matching of each rule of the high level security policy with the corresponding ones of the low level security policy. Through the second phase of the proposed framework, the high level security policy is mapped into the network security model. The second phase could be considered as a translation of the high level security policy into an intermediate model level. Finally, the intermediate model level is translated automatically into low level security mechanism. The paper illustrates the applicability of proposed approach through an application example.

Simulations of electron avalanches in an ultra-low-background proportional counter

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

Robinson, John W.; Aalseth, Craig; Dion, Michael P.

2016-02-01

New classes have been added to the simulation package Garfield++ to import the potential and electric field solutions generated by ANSYS R MaxwellTM v.16. Using these tools we report results on the simulation of electron avalanches and induced signal waveforms in comparison to experimental data of the ultra-lowbackground gas proportional counters being developed at Pacific Northwest National Laboratory. Furthermore, an improved mesh search algorithm based on Delaunay triangulation was implemented and provided at least a three order of magnitude time savings when compared to the built-in point-location search class of Garfield++.

Tracer simulation study of potential solute movement in Port Royal Sound, South Carolina

USGS Publications Warehouse

Kilpatrick, F.A.; Cummings, T. Ray

1972-01-01

A tracer study was conducted in Port Royal Sound to simulate the movement and ultimate pattern of concentration of a solute continuously injected into the flow. A total of 750 pounds of Rhodamine WT dye was injected by boat during a period of 24.8 hours in a line across the Colleton River. During the following 43 days, samples of water were taken at selected points in the sound, and the concentration of dye in the samples was determined by fluorometric analysis. The data obtained in the field study were used with theoretical models to compute the ultimate pattern of concentration of nonconservative and conservative solutes for a hypothetical continuous injection at the site on the Colleton River.

Solution-phase synthesis of nanomaterials at low temperature

NASA Astrophysics Data System (ADS)

Zhu, Yongchun; Qian, Yitai

2009-01-01

This paper reviews the solution-phase synthesis of nanoparticles via some routes at low temperatures, such as room temperature route, wave-assisted synthesis (γ-irradiation route and sonochemical route), directly heating at low temperatures, and hydrothermal/solvothermal methods. A number of strategies were developed to control the shape, the size, as well as the dispersion of nanostructures. Using diethylamine or n-butylamine as solvent, semiconductor nanorods were yielded. By the hydrothermal treatment of amorphous colloids, Bi2S3 nanorods and Se nanowires were obtained. CdS nanowires were prepared in the presence of polyacrylamide. ZnS nanowires were obtained using liquid crystal. The polymer poly (vinyl acetate) tubule acted as both nanoreactor and template for the CdSe nanowire growth. Assisted by the surfactant of sodium dodecyl benzenesulfonate (SDBS), nickel nanobelts were synthesized. In addition, Ag nanowires, Te nanotubes and ZnO nanorod arrays could be prepared without adding any additives or templates.

A path-level exact parallelization strategy for sequential simulation

NASA Astrophysics Data System (ADS)

Peredo, Oscar F.; Baeza, Daniel; Ortiz, Julián M.; Herrero, José R.

2018-01-01

Sequential Simulation is a well known method in geostatistical modelling. Following the Bayesian approach for simulation of conditionally dependent random events, Sequential Indicator Simulation (SIS) method draws simulated values for K categories (categorical case) or classes defined by K different thresholds (continuous case). Similarly, Sequential Gaussian Simulation (SGS) method draws simulated values from a multivariate Gaussian field. In this work, a path-level approach to parallelize SIS and SGS methods is presented. A first stage of re-arrangement of the simulation path is performed, followed by a second stage of parallel simulation for non-conflicting nodes. A key advantage of the proposed parallelization method is to generate identical realizations as with the original non-parallelized methods. Case studies are presented using two sequential simulation codes from GSLIB: SISIM and SGSIM. Execution time and speedup results are shown for large-scale domains, with many categories and maximum kriging neighbours in each case, achieving high speedup results in the best scenarios using 16 threads of execution in a single machine.

Two-way coupled SPH and particle level set fluid simulation.

PubMed

Losasso, Frank; Talton, Jerry; Kwatra, Nipun; Fedkiw, Ronald

2008-01-01

Grid-based methods have difficulty resolving features on or below the scale of the underlying grid. Although adaptive methods (e.g. RLE, octrees) can alleviate this to some degree, separate techniques are still required for simulating small-scale phenomena such as spray and foam, especially since these more diffuse materials typically behave quite differently than their denser counterparts. In this paper, we propose a two-way coupled simulation framework that uses the particle level set method to efficiently model dense liquid volumes and a smoothed particle hydrodynamics (SPH) method to simulate diffuse regions such as sprays. Our novel SPH method allows us to simulate both dense and diffuse water volumes, fully incorporates the particles that are automatically generated by the particle level set method in under-resolved regions, and allows for two way mixing between dense SPH volumes and grid-based liquid representations.

Multiphysics Simulation of Welding-Arc and Nozzle-Arc System: Mathematical-Model, Solution-Methodology and Validation

NASA Astrophysics Data System (ADS)

Pawar, Sumedh; Sharma, Atul

2018-01-01

This work presents mathematical model and solution methodology for a multiphysics engineering problem on arc formation during welding and inside a nozzle. A general-purpose commercial CFD solver ANSYS FLUENT 13.0.0 is used in this work. Arc formation involves strongly coupled gas dynamics and electro-dynamics, simulated by solution of coupled Navier-Stoke equations, Maxwell's equations and radiation heat-transfer equation. Validation of the present numerical methodology is demonstrated with an excellent agreement with the published results. The developed mathematical model and the user defined functions (UDFs) are independent of the geometry and are applicable to any system that involves arc-formation, in 2D axisymmetric coordinates system. The high-pressure flow of SF6 gas in the nozzle-arc system resembles arc chamber of SF6 gas circuit breaker; thus, this methodology can be extended to simulate arcing phenomenon during current interruption.

Passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solution

NASA Astrophysics Data System (ADS)

Luo, Hong; Su, Huaizhi; Dong, Chaofang; Li, Xiaogang

2017-04-01

In this paper, the passivation and electrochemical behavior of 316L stainless steel in chlorinated simulated concrete pore solutions at different pH was evaluated by potentiodynamic measurements, electrochemical impedance spectroscopy. The composition of the passive film and surface morphology were investigated by X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and scanning electron microscopy, respectively. The results reveal that metastable pitting susceptibility, stable pitting corrosion, and composition of the passive film are influenced by pH value. After long time immersion, a bilayer structure passive film can be formed in this environment. The appearance of molybdates on the outermost surface layer, further enhancing the stability of the passive film. Moreover, the good pitting corrosion resistance of 316L stainless steel in simulated concrete pore solution without carbonated is mainly due to the presence of high Cr/Fe ratio and molybdates ions within the passive film.

The Role of Low-Level Laser in Periodontal Surgeries

PubMed Central

Sobouti, Farhad; Khatami, Maziar; Heydari, Mohaddase; Barati, Maryam

2015-01-01

Treatment protocols with low-level Laser (also called ‘soft laser therapy) have been used in health care systems for more than three decades. Bearing in mind the suitable sub-cellular absorption and the cellular-vascular impacts, low-level laser may be a treatment of choice for soft tissues. Low-level lasers have played crucial and colorful roles in performing periodontal surgeries. Their anti-inflammatory and painless effects have been variously reported in in-vitro studies. In this present review article, searches have been made in Pub Med, Google Scholar, and Science Direct, focusing on the studies which included low-level lasers, flap-periodontal surgeries, gingivectomy, and periodontal graft. The present study has sought to review the cellular impacts of low-level lasers and its role on reducing pain and inflammation following soft tissue surgical treatments. PMID:25987968

A simulation study of CS2 solutions in two related ionic liquids with dications and monocations

NASA Astrophysics Data System (ADS)

Lynden-Bell, R. M.; Quitevis, E. L.

2018-05-01

Atomistic simulations of solutions of CS2 in an ionic liquid, [C8(C1im)2 ] [NTf2]2, with a divalent cation and in the corresponding ionic liquid with a monovalent cation, [C4C1im][NTf2], were carried out. The low-frequency librational density of states of the CS2 was of particular interest in view of recent optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES). Compared to the monocation ionic liquid, the maximum shifts to higher frequencies in the dication ionic liquid under ambient conditions, but was found to be significantly pressure-dependent. CS2 molecules lie above and below the plane of the imidazolium rings and found to be close to the butyl tails of the monocation. The diffusion rates and embedding energies of solvent ions and CS2 in the two ionic liquids were measured.

Design and Application of Interactive Simulations in Problem-Solving in University-Level Physics Education

NASA Astrophysics Data System (ADS)

Ceberio, Mikel; Almudí, José Manuel; Franco, Ángel

2016-08-01

In recent years, interactive computer simulations have been progressively integrated in the teaching of the sciences and have contributed significant improvements in the teaching-learning process. Practicing problem-solving is a key factor in science and engineering education. The aim of this study was to design simulation-based problem-solving teaching materials and assess their effectiveness in improving students' ability to solve problems in university-level physics. Firstly, we analyze the effect of using simulation-based materials in the development of students' skills in employing procedures that are typically used in the scientific method of problem-solving. We found that a significant percentage of the experimental students used expert-type scientific procedures such as qualitative analysis of the problem, making hypotheses, and analysis of results. At the end of the course, only a minority of the students persisted with habits based solely on mathematical equations. Secondly, we compare the effectiveness in terms of problem-solving of the experimental group students with the students who are taught conventionally. We found that the implementation of the problem-solving strategy improved experimental students' results regarding obtaining a correct solution from the academic point of view, in standard textbook problems. Thirdly, we explore students' satisfaction with simulation-based problem-solving teaching materials and we found that the majority appear to be satisfied with the methodology proposed and took on a favorable attitude to learning problem-solving. The research was carried out among first-year Engineering Degree students.

[Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

PubMed

Abaturov, L V; Nosova, N G

2013-01-01

The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the

Recovery of fission product palladium from acidic high level waste solutions

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

Rizvi, G.H.; Mathur, J.N.; Murali, M.S.

1996-07-01

The recovery of palladium from a synthetic pressurized heavy water reactor high level waste (PHWR-HLW) solution has been carried out, and the best reagents to use for the actual HLW solutions are discussed. The extraction of palladium from nitric acid solutions has been carried out using Cyanex-471X (triisobutylphosphine sulfide, TIPS) as the extractant. The metal ion could be quantitatively extracted from solutions with nitric acid concentrations between 2.0 and 6.0 M. The species extracted into the organic phase was found to be Pd(NO{sub 3}){sub 2}{center_dot}TIPS. Nitric acid in the range of 2.0 to 5.0 M had no effect on TIPSmore » for at least 71 hours. A systematic study of gamma irradiation on loading and stripping of palladium from loaded organic phases using several potential extractants, TIPS, alpha benzoin oxime, dioctylsulfide, and dioctylsulfoxide has been made. A flow sheet for the recovery of palladium from actual HLW solutions using TIPS is proposed.« less

Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation

NASA Astrophysics Data System (ADS)

Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

2012-12-01

We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

Evaluation of protein-protein docking model structures using all-atom molecular dynamics simulations combined with the solution theory in the energy representation.

PubMed

Takemura, Kazuhiro; Guo, Hao; Sakuraba, Shun; Matubayasi, Nobuyuki; Kitao, Akio

2012-12-07

We propose a method to evaluate binding free energy differences among distinct protein-protein complex model structures through all-atom molecular dynamics simulations in explicit water using the solution theory in the energy representation. Complex model structures are generated from a pair of monomeric structures using the rigid-body docking program ZDOCK. After structure refinement by side chain optimization and all-atom molecular dynamics simulations in explicit water, complex models are evaluated based on the sum of their conformational and solvation free energies, the latter calculated from the energy distribution functions obtained from relatively short molecular dynamics simulations of the complex in water and of pure water based on the solution theory in the energy representation. We examined protein-protein complex model structures of two protein-protein complex systems, bovine trypsin/CMTI-1 squash inhibitor (PDB ID: 1PPE) and RNase SA/barstar (PDB ID: 1AY7), for which both complex and monomer structures were determined experimentally. For each system, we calculated the energies for the crystal complex structure and twelve generated model structures including the model most similar to the crystal structure and very different from it. In both systems, the sum of the conformational and solvation free energies tended to be lower for the structure similar to the crystal. We concluded that our energy calculation method is useful for selecting low energy complex models similar to the crystal structure from among a set of generated models.

Nitrate-cancrinite precipitation on quartz sand in simulated Hanford tank solutions.

PubMed

Bickmore, B R; Nagy, K L; Young, J S; Drexler, J W

2001-11-15

Caustic NaNO3 solutions containing dissolved Al were reacted with quartz sand at 89 degrees C to simulate possible reactions between leaked nuclear waste and primary subsurface minerals at the U.S. Department of Energy's Hanford site in Washington. Nitrate-cancrinite began to precipitate onto the quartz after 2-10 days, cementing the grains together. Estimates of the equilibrium constant for the precipitation reaction differ for solutions with 0.1 or 1.0 m OH- (log Keq = 30.4 +/- 0.8 and 36.2 +/- 0.6, respectively). The difference in solubility may be attributable to more perfect crystallinity (i.e., fewer stacking faults) in the higher-pH cancrinite structure. This is supported by electron micrographs of crystal morphology and measured rates of Na volatilization under an electron beam. Precipitate crystallinity may affect radionuclide mobility, because stacking faults in the cancrinite structure can diminish its zeolitic cation exchange properties. The precipitation rate near the onset of nucleation depends on the total Al and Si concentrations in solution. The evolution of experimental Si concentrations was modeled by considering the dependence of quartz dissolution rate on AI(OH)4- activity, cancrinite precipitation, and the reduction of reactive surface area of quartz due to coverage by cancrinite.

A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations

NASA Astrophysics Data System (ADS)

Jo, Sunhwan; Jiang, Wei

2015-12-01

Replica Exchange with Solute Tempering (REST2) is a powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm. In this paper, we extend the applicability of REST2 for quantitative biophysical simulations through a robust and generic implementation in greatly scalable MD software NAMD. The rescaling procedure of force field parameters controlling REST2 "hot region" is implemented into NAMD at the source code level. A user can conveniently select hot region through VMD and write the selection information into a PDB file. The rescaling keyword/parameter is written in NAMD Tcl script interface that enables an on-the-fly simulation parameter change. Our implementation of REST2 is within communication-enabled Tcl script built on top of Charm++, thus communication overhead of an exchange attempt is vanishingly small. Such a generic implementation facilitates seamless cooperation between REST2 and other modules of NAMD to provide enhanced sampling for complex biomolecular simulations. Three challenging applications including native REST2 simulation for peptide folding-unfolding transition, free energy perturbation/REST2 for absolute binding affinity of protein-ligand complex and umbrella sampling/REST2 Hamiltonian exchange for free energy landscape calculation were carried out on IBM Blue Gene/Q supercomputer to demonstrate efficacy of REST2 based on the present implementation.

A Computational Framework for Efficient Low Temperature Plasma Simulations

NASA Astrophysics Data System (ADS)

Verma, Abhishek Kumar; Venkattraman, Ayyaswamy

2016-10-01

Over the past years, scientific computing has emerged as an essential tool for the investigation and prediction of low temperature plasmas (LTP) applications which includes electronics, nanomaterial synthesis, metamaterials etc. To further explore the LTP behavior with greater fidelity, we present a computational toolbox developed to perform LTP simulations. This framework will allow us to enhance our understanding of multiscale plasma phenomenon using high performance computing tools mainly based on OpenFOAM FVM distribution. Although aimed at microplasma simulations, the modular framework is able to perform multiscale, multiphysics simulations of physical systems comprises of LTP. Some salient introductory features are capability to perform parallel, 3D simulations of LTP applications on unstructured meshes. Performance of the solver is tested based on numerical results assessing accuracy and efficiency of benchmarks for problems in microdischarge devices. Numerical simulation of microplasma reactor at atmospheric pressure with hemispherical dielectric coated electrodes will be discussed and hence, provide an overview of applicability and future scope of this framework.

Low cost, high yield: simulation of obstetric emergencies for family medicine training.

PubMed

Magee, Susanna R; Shields, Robin; Nothnagle, Melissa

2013-01-01

Simulation is now the educational standard for emergency training in residency and is particularly useful on a labor and delivery unit, which is often a stressful environment for learners given the frequency of emergencies. However, simulation can be costly. This study aimed to assess the feasibility and effectiveness of low-cost simulated obstetrical emergencies in training family medicine residents. The study took place in a community hospital in an urban underserved setting in the northeast United States. Low-cost simulations were developed for postpartum hemorrhage (PPH) and preeclampsia/eclampsia (PEC). Twenty residents were randomly assigned to the intervention (simulated PPH or PEC followed by debriefing) or control (lecture on PPH or PEC) group, and equal numbers of residents were assigned to each scenario. All participants completed a written test at baseline and an oral exam 6 months later on the respective scenario to which they were assigned. The participants provided written feedback on their respective teaching interventions. We compared performance on pretests and posttests by group using Wilcoxon Rank Sum. Twenty residents completed the study. Both groups performed similarly on baseline tests for both scenarios. Compared to controls, intervention residents scored significantly higher on the examination on the management of PPH but not for PEC. All intervention group participants reported that the simulation training was "extremely useful," and most found it "enjoyable." We demonstrated the feasibility and acceptability of two low-cost obstetric emergency simulations and found that they may result in persistent increases in trainee knowledge.

A new and inexpensive non-bit-for-bit solution reproducibility test based on time step convergence (TSC1.0)

DOE PAGES

Wan, Hui; Zhang, Kai; Rasch, Philip J.; ...

2017-02-03

A test procedure is proposed for identifying numerically significant solution changes in evolution equations used in atmospheric models. The test issues a fail signal when any code modifications or computing environment changes lead to solution differences that exceed the known time step sensitivity of the reference model. Initial evidence is provided using the Community Atmosphere Model (CAM) version 5.3 that the proposed procedure can be used to distinguish rounding-level solution changes from impacts of compiler optimization or parameter perturbation, which are known to cause substantial differences in the simulated climate. The test is not exhaustive since it does not detect issues associatedmore » with diagnostic calculations that do not feedback to the model state variables. Nevertheless, it provides a practical and objective way to assess the significance of solution changes. The short simulation length implies low computational cost. The independence between ensemble members allows for parallel execution of all simulations, thus facilitating fast turnaround. The new method is simple to implement since it does not require any code modifications. We expect that the same methodology can be used for any geophysical model to which the concept of time step  convergence is applicable.« less

The relationship between low-level convergence and precipitation in CMIP5 current and future climates