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.

Inhibiting localized corrosion during storage of dilute SRP wastes

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

Oblath, S.B.; Congdon, J.W.

1986-01-01

High-level radioactive waste will be incorporated in borosilicate glass in the Defense Waste Processing Facility (DWPF) at the Savannah River Plant (SRP). As part of this process, large volumes of inorganic salt wastes will be decontaminated for disposal as low-level waste. The principal contaminants, /sup 137/Cs and /sup 90/Sr, are removed by treatment with sodium tetraphenylborate and sodium titanate. The resulting solids will be slurried with a dilute salt solution and stored in existing carbon steel tanks for several years prior to processing and disposal. Initial tests indicated a tendency for localized corrosion of the tanks. An investigation, using nonradioactivemore » simulants for the expected solution compositions, identified inhibitors which would protect the steel. Changes in solution compositions over time, due to radiolytic effects, were also accounted for by the simulants. Six inhibitors were identified which would protect the steel tanks. The effects these inhibitors would have on later processing steps in the DWPF were then evaluated. After this process, only sodium nitrite remained as an inhibitor that was both effective and compatible with the DWPF. The use of this inhibitor has been demonstrated on a real waste slurry.« less

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.

Early containment of high-alkaline solution simulating low-level radioactive waste stream in clay-bearing blended cement

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

Kruger, A.A.; Olson, R.A.; Tennis, P.D.

1995-04-01

Portland cement blended with fly ash and attapulgite clay was mixed with high-alkaline solution simulating low-level radioactive waste stream at a one-to-one weight ratio. Mixtures were adiabatically and isothermally cured at various temperatures and analyzed for phase composition, total alkalinity, pore solution chemistry, and transport properties as measured by impedance spectroscopy. Total alkalinity is characterized by two main drops. The early one corresponds to a rapid removal of phosphorous, aluminum, sodium, and to a lesser extent potassium solution. The second drop from about 10 h to 3 days is mainly associated with the removal of aluminum, silicon, and sodium. Thereafter,more » the total alkalinity continues descending, but at a lower rate. All pastes display a rapid flow loss that is attributed to an early precipitation of hydrated products. Hemicarbonate appears as early as one hour after mixing and is probably followed by apatite precipitation. However, the former is unstable and decomposes at a rate that is inversely related to the curing temperature. At high temperatures, zeolite appears at about 10 h after mixing. At 30 days, the stabilized crystalline composition Includes zeolite, apatite and other minor amounts of CaCO{sub 3}, quartz, and monosulfate Impedance spectra conform with the chemical and mineralogical data. The normalized conductivity of the pastes shows an early drop, which is followed by a main decrease from about 12 h to three days. At three days, the permeability of the cement-based waste as calculated by Katz-Thompson equation is over three orders of magnitude lower than that of ordinary portland cement paste. However, a further decrease in the calculated permeability is questionable. Chemical stabilization is favorable through incorporation of waste species into apatite and zeolite.« less

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.

MODFLOW/MT3DMS-based simulation of variable-density ground water flow and transport

USGS Publications Warehouse

Langevin, C.D.; Guo, W.

2006-01-01

This paper presents an approach for coupling MODFLOW and MT3DMS for the simulation of variable-density ground water flow. MODFLOW routines were modified to solve a variable-density form of the ground water flow equation in which the density terms are calculated using an equation of state and the simulated MT3DMS solute concentrations. Changes to the MODFLOW and MT3DMS input files were kept to a minimum, and thus existing data files and data files created with most pre- and postprocessors can be used directly with the SEAWAT code. The approach was tested by simulating the Henry problem and two of the saltpool laboratory experiments (low- and high-density cases). For the Henry problem, the simulated results compared well with the steady-state semianalytic solution and also the transient isochlor movement as simulated by a finite-element model. For the saltpool problem, the simulated breakthrough curves compared better with the laboratory measurements for the low-density case than for the high-density case but showed good agreement with the measured salinity isosurfaces for both cases. Results from the test cases presented here indicate that the MODFLOW/MT3DMS approach provides accurate solutions for problems involving variable-density ground water flow and solute transport. ?? 2006 National Ground Water Association.

Fate and Transport Modeling of Selected Chlorinated Organic Compounds at Operable Unit 1, U.S. Naval Air Station, Jacksonville, Florida

USGS Publications Warehouse

Davis, J. Hal

2007-01-01

The U.S. Naval Air Station occupies 3,800 acres adjacent to the St. Johns River in Jacksonville, Florida. The Station was placed on the U.S. Environmental Protection Agency's National Priorities List in December 1989 and is participating in the U.S. Department of Defense Installation Restoration Program, which serves to identify and remediate environmental contamination. One contaminated site, the old landfill, was designated as Operable Unit 1 (OU1) in 1989. The major source of ground-water contamination was from the disposal of waste oil and solvents into open pits, which began in the 1940s. Several remedial measures were implemented at this site to prevent the spread of contamination. Recovery trenches were installed in 1995 to collect free product. In 1998, some of the contamination was consolidated to the center of the old landfill and covered by an impermeable cap. Currently, Operable Unit 1 is being reevaluated as part of a 5-year review process to determine if the remedial actions were effective. Solute transport modeling indicated that the concentration of contaminants would have reached its maximum extent by the 1970s, after which the concentration levels would have generally declined because the pits would have ceased releasing high levels of contaminants. In the southern part of the site, monitoring well MW-19, which had some of the highest levels of contamination, showed decreases for measured and simulated concentrations of trichloroethene (TCE) and dichloroethene (DCE) from 1992 to present. Two upgradient disposal pits were simulated to have ceased releasing high levels of contamination in 1979, which consequently caused a drop in simulated concentrations. Monitoring well MW-100 had the highest levels of contamination of any well directly adjacent to a creek. Solute transport modeling substantially overestimated the concentrations of TCE, DCE, and vinyl chloride (VC) in this well. The reason for this overestimation is not clear, however, it indicates that the model will be conservative when used to predict concentration levels and the time required for the contamination to move through the system. Monitoring well MW-97 had the highest levels of contamination in the central part of the site. The levels decreased for both the measured and simulated values of TCE, DCE, and VC from 1999 to present. Simulating the source area as ceasing to release high levels of contamination in 1979 caused the drop in concentration, which began in the 1990s at this well. Monitoring well MW-89 had the highest levels of contamination in the northern part of the site. In order to match the low levels of contamination in wells MW-12 and MW-93, the pit was simulated as ceasing to release contamination in 1970; however, the installation of a trench in 1995 could have caused the source area to release additional contamination from 1995 to 1998. The effect of the additional dissolution was a spike in contamination at MW-89, beginning in about 1996 and continuing until the present time. Results from the last several sampling events indicate that the TCE and DCE levels could be decreasing, but VC shows no apparent trend. Several more years of sampling are needed to determine if these trends are continuing. Based on the solute transport modeling predictions, TCE, DCE, and VC will have migrated to the vicinity of creeks that drain ground water from the aquifer by 2010, and only relatively low levels will remain in the aquifer by 2015. Because the creeks represent the point where the contaminated ground water comes into contact with the environment, future contamination levels are a concern. The concentration of chlorinated solvents in the creek water has always been relatively low. Because the model shows that concentrations of TCE, DCE, and VC are declining in the aquifer, contamination levels in the creeks also are anticipated to decline.

PACE-90 water and solute transport calculations for 0.01, 0.1, and 0. 5 mm/yr infiltration into Yucca Mountain; Yucca Mountain Site Characterization Project

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

Dykhuizen, R.C.; Eaton, R.R.; Hopkins, P.L.

1991-12-01

Numerical results are presented for the Performance Assessment Calculational Exercise (PACE-90). One- and two-dimensional water and solute transport are presented for steady infiltration into Yucca Mountain. Evenly distributed infiltration rates of 0.01, 0.1, and 0.5 mm/yr were considered. The calculations of solute transport show that significant amounts of radionuclides can reach the water table over 100,000 yr at the 0.5 mm/yr rate. For time periods less than 10,000 yr or infiltrations less than 0.1 mm/yr very little solute reaches the water table. The numerical simulations clearly demonstrate that multi-dimensional effects can result in significant decreases in the travel time ofmore » solute through the modeled domain. Dual continuum effects are shown to be negligible for the low steady state fluxes considered. However, material heterogeneities may cause local amplification of the flux level in multi-dimensional flows. These higher flux levels may then require modeling of a dual continuum porous medium.« less

Dissolution of Simulated and Radioactive Savannah River Site High-Level Waste Sludges with Oxalic Acid & Citric Acid Solutions

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

STALLINGS, MARY

This report presents findings from tests investigating the dissolution of simulated and radioactive Savannah River Site sludges with 4 per cent oxalic acid and mixtures of oxalic and citric acid previously recommended by a Russian team from the Khlopin Radium Institute and the Mining and Chemical Combine (MCC). Testing also included characterization of the simulated and radioactive waste sludges. Testing results showed the following: Dissolution of simulated HM and PUREX sludges with oxalic and citric acid mixtures at SRTC confirmed general trends reported previously by Russian testing. Unlike the previous Russian testing six sequential contacts of a mixture of oxalicmore » acid citric acids at a 2:1 ratio (v/w) of acid to sludge did not produce complete dissolution of simulated HM and PUREX sludges. We observed that increased sludge dissolution occurred at a higher acid to sludge ratio, 50:1 (v/w), compared to the recommended ratio of 2:1 (v/w). We observed much lower dissolution of aluminum in a simulated HM sludge by sodium hydroxide leaching. We attribute the low aluminum dissolution in caustic to the high fraction of boehmite present in the simulated sludge. Dissolution of HLW sludges with 4 per cent oxalic acid and oxalic/citric acid followed general trends observed with simulated sludges. The limited testing suggests that a mixture of oxalic and citric acids is more efficient for dissolving HM and PUREX sludges and provides a more homogeneous dissolution of HM sludge than oxalic acid alone. Dissolution of HLW sludges in oxalic and oxalic/citric acid mixtures produced residual sludge solids that measured at higher neutron poison to equivalent 235U weight ratios than that in the untreated sludge solids. This finding suggests that residual solids do not present an increased nuclear criticality safety risk. Generally the neutron poison to equivalent 235U weight ratios of the acid solutions containing dissolved sludge components are lower than those in the untreated sludge solids. We recommend that these results be evaluated further to determine if these solutions contain sufficient neutron poisons. We observed low general corrosion rates in tests in which carbon steel coupons were contacted with solutions of oxalic acid, citric acid and mixtures of oxalic and citric acids. Wall thinning can be minimized by maintaining short contact times with these acid solutions. We recommend additional testing with oxalic and oxalic/citric acid mixtures to measure dissolution performance of sludges that have not been previously dried. This testing should include tests to clearly ascertain the effects of total acid strength and metal complexation on dissolution performance. Further work should also evaluate the downstream impacts of citric acid on the SRS High-Level Waste System (e.g., radiochemical separations in the Salt Waste Processing Facility and addition of organic carbon in the Saltstone and Defense Waste Processing facilities).« less

Modeling the long-term durability of concrete barriers in the context of low-activity waste storage

NASA Astrophysics Data System (ADS)

Protière, Y.; Samson, E.; Henocq, P.

2013-07-01

The paper investigates the long-term durability of concrete barriers in contact with a cementitious wasteform designed to immobilize low-activity nuclear waste. The high-pH pore solution of the wasteform contains high concentration level of sulfate, nitrate, nitrite and alkalis. The multilayer concrete/wasteform system was modeled using a multiionic reactive transport model accounting for coupling between species, dissolution/ precipitation reactions, and feedback effect. One of the primary objectives was to investigate the risk associated with the presence of sulfate in the wasteform on the durability of concrete. Simulation results showed that formation of expansive phases, such as gypsum and ettringite, into the concrete barrier was not extensive. Based on those results, it was not possible to conclude that concrete would be severely damaged, even after 5,000 years. Lab work was performed to provide data to validate the modeling results. Paste samples were immersed in sulfate contact solutions and analyzed to measure the impact of the aggressive environment on the material. The results obtained so far tend to confirm the numerical simulations.

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.

PubMed

Wu, Jingheng; Shen, Lin; Yang, Weitao

2017-10-28

Ab initio quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation is a useful tool to calculate thermodynamic properties such as potential of mean force for chemical reactions but intensely time consuming. In this paper, we developed a new method using the internal force correction for low-level semiempirical QM/MM molecular dynamics samplings with a predefined reaction coordinate. As a correction term, the internal force was predicted with a machine learning scheme, which provides a sophisticated force field, and added to the atomic forces on the reaction coordinate related atoms at each integration step. We applied this method to two reactions in aqueous solution and reproduced potentials of mean force at the ab initio QM/MM level. The saving in computational cost is about 2 orders of magnitude. The present work reveals great potentials for machine learning in QM/MM simulations to study complex chemical processes.

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.

Towards real-time photon Monte Carlo dose calculation in the cloud

NASA Astrophysics Data System (ADS)

Ziegenhein, Peter; Kozin, Igor N.; Kamerling, Cornelis Ph; Oelfke, Uwe

2017-06-01

Near real-time application of Monte Carlo (MC) dose calculation in clinic and research is hindered by the long computational runtimes of established software. Currently, fast MC software solutions are available utilising accelerators such as graphical processing units (GPUs) or clusters based on central processing units (CPUs). Both platforms are expensive in terms of purchase costs and maintenance and, in case of the GPU, provide only limited scalability. In this work we propose a cloud-based MC solution, which offers high scalability of accurate photon dose calculations. The MC simulations run on a private virtual supercomputer that is formed in the cloud. Computational resources can be provisioned dynamically at low cost without upfront investment in expensive hardware. A client-server software solution has been developed which controls the simulations and transports data to and from the cloud efficiently and securely. The client application integrates seamlessly into a treatment planning system. It runs the MC simulation workflow automatically and securely exchanges simulation data with the server side application that controls the virtual supercomputer. Advanced encryption standards were used to add an additional security layer, which encrypts and decrypts patient data on-the-fly at the processor register level. We could show that our cloud-based MC framework enables near real-time dose computation. It delivers excellent linear scaling for high-resolution datasets with absolute runtimes of 1.1 seconds to 10.9 seconds for simulating a clinical prostate and liver case up to 1% statistical uncertainty. The computation runtimes include the transportation of data to and from the cloud as well as process scheduling and synchronisation overhead. Cloud-based MC simulations offer a fast, affordable and easily accessible alternative for near real-time accurate dose calculations to currently used GPU or cluster solutions.

Evaluation of Kirkwood-Buff integrals via finite size scaling: a large scale molecular dynamics study

NASA Astrophysics Data System (ADS)

Dednam, W.; Botha, A. E.

2015-01-01

Solvation of bio-molecules in water is severely affected by the presence of co-solvent within the hydration shell of the solute structure. Furthermore, since solute molecules can range from small molecules, such as methane, to very large protein structures, it is imperative to understand the detailed structure-function relationship on the microscopic level. For example, it is useful know the conformational transitions that occur in protein structures. Although such an understanding can be obtained through large-scale molecular dynamic simulations, it is often the case that such simulations would require excessively large simulation times. In this context, Kirkwood-Buff theory, which connects the microscopic pair-wise molecular distributions to global thermodynamic properties, together with the recently developed technique, called finite size scaling, may provide a better method to reduce system sizes, and hence also the computational times. In this paper, we present molecular dynamics trial simulations of biologically relevant low-concentration solvents, solvated by aqueous co-solvent solutions. In particular we compare two different methods of calculating the relevant Kirkwood-Buff integrals. The first (traditional) method computes running integrals over the radial distribution functions, which must be obtained from large system-size NVT or NpT simulations. The second, newer method, employs finite size scaling to obtain the Kirkwood-Buff integrals directly by counting the particle number fluctuations in small, open sub-volumes embedded within a larger reservoir that can be well approximated by a much smaller simulation cell. In agreement with previous studies, which made a similar comparison for aqueous co-solvent solutions, without the additional solvent, we conclude that the finite size scaling method is also applicable to the present case, since it can produce computationally more efficient results which are equivalent to the more costly radial distribution function method.

Towards real-time photon Monte Carlo dose calculation in the cloud.

PubMed

Ziegenhein, Peter; Kozin, Igor N; Kamerling, Cornelis Ph; Oelfke, Uwe

2017-06-07

Near real-time application of Monte Carlo (MC) dose calculation in clinic and research is hindered by the long computational runtimes of established software. Currently, fast MC software solutions are available utilising accelerators such as graphical processing units (GPUs) or clusters based on central processing units (CPUs). Both platforms are expensive in terms of purchase costs and maintenance and, in case of the GPU, provide only limited scalability. In this work we propose a cloud-based MC solution, which offers high scalability of accurate photon dose calculations. The MC simulations run on a private virtual supercomputer that is formed in the cloud. Computational resources can be provisioned dynamically at low cost without upfront investment in expensive hardware. A client-server software solution has been developed which controls the simulations and transports data to and from the cloud efficiently and securely. The client application integrates seamlessly into a treatment planning system. It runs the MC simulation workflow automatically and securely exchanges simulation data with the server side application that controls the virtual supercomputer. Advanced encryption standards were used to add an additional security layer, which encrypts and decrypts patient data on-the-fly at the processor register level. We could show that our cloud-based MC framework enables near real-time dose computation. It delivers excellent linear scaling for high-resolution datasets with absolute runtimes of 1.1 seconds to 10.9 seconds for simulating a clinical prostate and liver case up to 1% statistical uncertainty. The computation runtimes include the transportation of data to and from the cloud as well as process scheduling and synchronisation overhead. Cloud-based MC simulations offer a fast, affordable and easily accessible alternative for near real-time accurate dose calculations to currently used GPU or cluster solutions.

FERRATE TREATMENT FOR REMOVING CHROMIUM FROM HIGH-LEVEL RADIOACTIVE TANK WASTE

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

Sylvester, Paul; Rutherford, Andy; Gonzalez-Martin, Anuncia

2000-12-01

A method has been developed for removing chromium from alkaline high-level radioactive tank waste. Removing chromium from these wastes is critical in reducing the volume of waste requiring expensive immobilization and deep geologic disposition. The method developed is based on the oxidation of insoluble chromium(III) compounds to soluble chromate using ferrate. The tests conducted with a simulated Hanford tank sludge indicate that the chromium removal with ferrate is more efficient at 5 M NaOH than at 3 M NaOH. Chromium removal increases with increasing Fe(VI)/Cr(III) molar ratio, but the chromium removal tends to level out for Fe(VI)/Cr(III) greater than 10.more » Increasing temperature leads to better chromium removal, but higher temperatures also led to more rapid ferrate decomposition. Tests with radioactive Hanford tank waste generally confirmed the simulant results. In all cases examined, ferrate enhanced the chromium removal, with a typical removal of around 60-70% of the total chromium present in the washed sludge solids. The ferrate leachate solutions did not contain significant concentrations of transuranic elements, so these solutions could be handled as low-activity waste.« less

Vapor Corrosion Response of Low Carbon Steel Exposed to Simulated High Level Radioactive Waste

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

Wiersma, B

2006-01-26

A program to resolve the issues associated with potential vapor space corrosion and liquid/air interface corrosion in the Type III high level waste tanks is in place. The objective of the program is to develop understanding of vapor space (VSC) and liquid/air interface (LAIC) corrosion to ensure a defensible technical basis to provide accurate corrosion evaluations with regard to vapor space and liquid/air interface corrosion. The results of the FY05 experiments are presented here. The experiments are an extension of the previous research on the corrosion of tank steel exposed to simple solutions to corrosion of the steel when exposedmore » to complex high level waste simulants. The testing suggested that decanting and the consequent residual species on the tank wall is the predominant source of surface chemistry on the tank wall. The laboratory testing has shown that at the boundary conditions of the chemistry control program for solutions greater than 1M NaNO{sub 3}{sup -}. Minor and isolated pitting is possible within crevices in the vapor space of the tanks that contain stagnant dilute solution for an extended period of time, specifically when residues are left on the tank wall during decanting. Liquid/air interfacial corrosion is possible in dilute stagnant solutions, particularly with high concentrations of chloride. The experimental results indicate that Tank 50 would be most susceptible to the potential for liquid/air interfacial corrosion or vapor space corrosion, with Tank 49 and 41 following, since these tanks are nearest to the chemistry control boundary conditions. The testing continues to show that the combination of well-inhibited solutions and mill-scale sufficiently protect against pitting in the Type III tanks.« less

Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions

NASA Astrophysics Data System (ADS)

Sonoda, Milton T.; Elola, M. Dolores; Skaf, Munir S.

2016-10-01

The static dielectric permittivity and dielectric relaxation properties of fructose aqueous solutions of different concentrations ranging from 1.0 to 4.0 mol l-1 are investigated by means of molecular dynamics simulations. The contributions from intra- and interspecies molecular correlations were computed individually for both the static and frequency-dependent dielectric properties, and the results were compared with the available experimental data. Simulation results in the time- and frequency-domains were analyzed and indicate that the presence of fructose has little effect on the position of the fast, high-frequency (>500 cm-1) components of the dielectric response spectrum. The low-frequency (<0.1 cm-1) components, however, are markedly influenced by sugar concentration. Our analysis indicates that fructose-fructose and fructose-water interactions strongly affect the rotational-diffusion regime of molecular motions in the solutions. Increasing fructose concentration not only enhances sugar-sugar and sugar-water low frequency contributions to the dielectric loss spectrum but also slows down the reorientational dynamics of water molecules. These results are consistent with previous computer simulations carried out for other disaccharide aqueous solutions.

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.

A graphene oxide/amidoxime hydrogel for enhanced uranium capture

PubMed Central

Wang, Feihong; Li, Hongpeng; Liu, Qi; Li, Zhanshuang; Li, Rumin; Zhang, Hongsen; Liu, Lianhe; Emelchenko, G. A.; Wang, Jun

2016-01-01

The efficient development of selective materials for the recovery of uranium from nuclear waste and seawater is necessary for their potential application in nuclear fuel and the mitigation of nuclear pollution. In this work, a graphene oxide/amidoxime hydrogel (AGH) exhibits a promising adsorption performance for uranium from various aqueous solutions, including simulated seawater. We show high adsorption capacities (Qm = 398.4 mg g−1) and high % removals at ppm or ppb levels in aqueous solutions for uranium species. In the presence of high concentrations of competitive ions such as Mg2+, Ca2+, Ba2+ and Sr2+, AGH displays an enhanced selectivity for uranium. For low uranium concentrations in simulated seawater, AGH binds uranium efficiently and selectively. The results presented here reveal that the AGH is a potential adsorbent for remediating nuclear industrial effluent and adsorbing uranium from seawater. PMID:26758649

Numerical simulation and characterization of trapping noise in InGaP-GaAs heterojunctions devices at high injection

NASA Astrophysics Data System (ADS)

Nallatamby, Jean-Christophe; Abdelhadi, Khaled; Jacquet, Jean-Claude; Prigent, Michel; Floriot, Didier; Delage, Sylvain; Obregon, Juan

2013-03-01

Commercially available simulators present considerable advantages in performing accurate DC, AC and transient simulations of semiconductor devices, including many fundamental and parasitic effects which are not generally taken into account in house-made simulators. Nevertheless, while the TCAD simulators of the public domain we have tested give accurate results for the simulation of diffusion noise, none of the tested simulators perform trap-assisted GR noise accurately. In order to overcome the aforementioned problem we propose a robust solution to accurately simulate GR noise due to traps. It is based on numerical processing of the output data of one of the simulators available in the public-domain, namely SENTAURUS (from Synopsys). We have linked together, through a dedicated Data Access Component (DAC), the deterministic output data available from SENTAURUS and a powerful, customizable post-processing tool developed on the mathematical SCILAB software package. Thus, robust simulations of GR noise in semiconductor devices can be performed by using GR Langevin sources associated to the scalar Green functions responses of the device. Our method takes advantage of the accuracy of the deterministic simulations of electronic devices obtained with SENTAURUS. A Comparison between 2-D simulations and measurements of low frequency noise on InGaP-GaAs heterojunctions, at low as well as high injection levels, demonstrates the validity of the proposed simulation tool.

Migration of bisphenol A from plastic baby bottles, baby bottle liners and reusable polycarbonate drinking bottles.

PubMed

Kubwabo, C; Kosarac, I; Stewart, B; Gauthier, B R; Lalonde, K; Lalonde, P J

2009-06-01

Human exposure to bisphenol A (BPA) has recently received special attention. It has been shown that exposure to BPA may occur through the consumption of beverages or foods that have been in contact with polycarbonate (PC) plastic containers or epoxy resins in food packaging. A BPA migration study was conducted using a variety of plastic containers, including polycarbonate baby bottles, non-PC baby bottles, baby bottle liners, and reusable PC drinking bottles. Water was used to simulate migration into aqueous and acidic foods; 10% ethanol solution to simulate migration to low- and high-alcoholic foods; and 50% ethanol solution to simulate migration to fatty foods. By combining solid-phase extraction, BPA derivatization and analysis by GC-EI/MS/MS, a very low detection limit at the ng l(-1) level was obtained. Migration of BPA at 40 degrees C ranged from 0.11 microg l(-1) in water incubated for 8 h to 2.39 microg l(-1) in 50% ethanol incubated for 240 h. Residual BPA leaching from PC bottles increased with temperature and incubation time. In comparison with the migration observed from PC bottles, non-PC baby bottles and baby bottle liners showed only trace levels of BPA. Tests for leachable lead and cadmium were also conducted on glass baby bottles since these represent a potential alternative to plastic bottles. No detectable lead or cadmium was found to leach from the glass. This study indicated that non-PC plastic baby bottles, baby bottle liners and glass baby bottles might be good alternatives for polycarbonate bottles.

Aeroacoustic Simulations of a Nose Landing Gear Using FUN3D on Pointwise Unstructured Grids

NASA Technical Reports Server (NTRS)

Vatsa, Veer N.; Khorrami, Mehdi R.; Rhoads, John; Lockard, David P.

2015-01-01

Numerical simulations have been performed for a partially-dressed, cavity-closed (PDCC) nose landing gear configuration that was tested in the University of Florida's open-jet acoustic facility known as the UFAFF. The unstructured-grid flow solver FUN3D is used to compute the unsteady flow field for this configuration. Mixed-element grids generated using the Pointwise(TradeMark) grid generation software are used for these simulations. Particular care is taken to ensure quality cells and proper resolution in critical areas of interest in an effort to minimize errors introduced by numerical artifacts. A hybrid Reynolds-averaged Navier-Stokes/large eddy simulation (RANS/LES) turbulence model is used for these simulations. Solutions are also presented for a wall function model coupled to the standard turbulence model. Time-averaged and instantaneous solutions obtained on these Pointwise grids are compared with the measured data and previous numerical solutions. The resulting CFD solutions are used as input to a Ffowcs Williams-Hawkings noise propagation code to compute the farfield noise levels in the flyover and sideline directions. The computed noise levels compare well with previous CFD solutions and experimental data.

Code Verification of the HIGRAD Computational Fluid Dynamics Solver

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

Van Buren, Kendra L.; Canfield, Jesse M.; Hemez, Francois M.

2012-05-04

The purpose of this report is to outline code and solution verification activities applied to HIGRAD, a Computational Fluid Dynamics (CFD) solver of the compressible Navier-Stokes equations developed at the Los Alamos National Laboratory, and used to simulate various phenomena such as the propagation of wildfires and atmospheric hydrodynamics. Code verification efforts, as described in this report, are an important first step to establish the credibility of numerical simulations. They provide evidence that the mathematical formulation is properly implemented without significant mistakes that would adversely impact the application of interest. Highly accurate analytical solutions are derived for four code verificationmore » test problems that exercise different aspects of the code. These test problems are referred to as: (i) the quiet start, (ii) the passive advection, (iii) the passive diffusion, and (iv) the piston-like problem. These problems are simulated using HIGRAD with different levels of mesh discretization and the numerical solutions are compared to their analytical counterparts. In addition, the rates of convergence are estimated to verify the numerical performance of the solver. The first three test problems produce numerical approximations as expected. The fourth test problem (piston-like) indicates the extent to which the code is able to simulate a 'mild' discontinuity, which is a condition that would typically be better handled by a Lagrangian formulation. The current investigation concludes that the numerical implementation of the solver performs as expected. The quality of solutions is sufficient to provide credible simulations of fluid flows around wind turbines. The main caveat associated to these findings is the low coverage provided by these four problems, and somewhat limited verification activities. A more comprehensive evaluation of HIGRAD may be beneficial for future studies.« less

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.

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)

LES tests on airfoil trailing edge serration

NASA Astrophysics Data System (ADS)

Zhu, Wei Jun; Shen, Wen Zhong

2016-09-01

In the present study, a large number of acoustic simulations are carried out for a low noise airfoil with different Trailing Edge Serrations (TES). The Ffowcs Williams-Hawkings (FWH) acoustic analogy is used for noise prediction at trailing edge. The acoustic solver is running on the platform of our in-house incompressible flow solver EllipSys3D. The flow solution is first obtained from the Large Eddy Simulation (LES), the acoustic part is then carried out based on the instantaneous hydrodynamic pressure and velocity field. To obtain the time history data of sound pressure, the flow quantities are integrated around the airfoil surface through the FWH approach. For all the simulations, the chord based Reynolds number is around 1.5x106. In the test matrix, the effects from angle of attack, the TE flap angle, the length/width of the TES are investigated. Even though the airfoil under investigation is already optimized for low noise emission, most numerical simulations and wind tunnel experiments show that the noise level is further decreased by adding the TES device.

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.

Neural network potential for Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Method for inserting noise in digital mammography to simulate reduction in radiation dose

NASA Astrophysics Data System (ADS)

Borges, Lucas R.; de Oliveira, Helder C. R.; Nunes, Polyana F.; Vieira, Marcelo A. C.

2015-03-01

The quality of clinical x-ray images is closely related to the radiation dose used in the imaging study. The general principle for selecting the radiation is ALARA ("as low as reasonably achievable"). The practical optimization, however, remains challenging. It is well known that reducing the radiation dose increases the quantum noise, which could compromise the image quality. In order to conduct studies about dose reduction in mammography, it would be necessary to acquire repeated clinical images, from the same patient, with different dose levels. However, such practice would be unethical due to radiation related risks. One solution is to simulate the effects of dose reduction in clinical images. This work proposes a new method, based on the Anscombe transformation, which simulates dose reduction in digital mammography by inserting quantum noise into clinical mammograms acquired with the standard radiation dose. Thus, it is possible to simulate different levels of radiation doses without exposing the patient to new levels of radiation. Results showed that the achieved quality of simulated images generated with our method is the same as when using other methods found in the literature, with the novelty of using the Anscombe transformation for converting signal-independent Gaussian noise into signal-dependent quantum noise.

Lead iron phosphate glass as a containment medium for disposal of high-level nuclear waste

DOEpatents

Boatner, Lynn A.; Sales, Brian C.

1989-01-01

Lead-iron phosphate glasses containing a high level of Fe.sub.2 O.sub.3 for use as a storage medium for high-level radioactive nuclear waste. By combining lead-iron phosphate glass with various types of simulated high-level nuclear waste, a highly corrosion resistant, homogeneous, easily processed glass can be formed. For corroding solutions at 90.degree. C., with solution pH values in the range between 5 and 9, the corrosion rate of the lead-iron phosphate nuclear waste glass is at least 10.sup.2 to 10.sup.3 times lower than the corrosion rate of a comparable borosilicate nuclear waste glass. The presence of Fe.sub.2 O.sub.3 in forming the lead-iron phosphate glass is critical. Lead-iron phosphate nuclear waste glass can be prepared at temperatures as low as 800.degree. C., since they exhibit very low melt viscosities in the 800.degree. to 1050.degree. C. temperature range. These waste-loaded glasses do not readily devitrify at temperatures as high as 550.degree. C. and are not adversely affected by large doses of gamma radiation in H.sub.2 O at 135.degree. C. The lead-iron phosphate waste glasses can be prepared with minimal modification of the technology developed for processing borosilicate glass nuclear wasteforms.

Ferrate treatment for removing chromium from high-level radioactive tank waste.

PubMed

Sylvester, P; Rutherford, L A; Gonzalez-Martin, A; Kim, J; Rapko, B M; Lumetta, G J

2001-01-01

A method has been developed for removing chromium from alkaline high-level radioactive tank waste. Removing chromium from these wastes is critical in reducing the volume of waste requiring expensive immobilization and deep geologic disposition. The method developed is based on the oxidation of insoluble chromium(III) compounds to soluble chromate using ferrate. This method could be generally applicable to removing chromium from chromium-contaminated solids, when coupled with a subsequent reduction of the separated chromate back to chromium(III). The tests conducted with a simulated Hanford tank sludge indicate that the chromium removal with ferrate is more efficient at 5 M NaOH than at 3 M NaOH. Chromium removal increases with increasing Fe(VI)/Cr(II) molar ratio, but the chromium removal tends to level out for Fe(VI)/ Cr(III) greaterthan 10. Increasingtemperature leadsto better chromium removal, but higher temperatures also led to more rapid ferrate decomposition. Tests with radioactive Hanford tank waste generally confirmed the simulant results. In all cases examined, ferrate enhanced the chromium removal, with a typical removal of around 60-70% of the total chromium present in the washed sludge solids. The ferrate leachate solutions did not contain significant concentrations of transuranic elements, so these solutions could be disposed as low-activity waste.

How to use MPI communication in highly parallel climate simulations more easily and more efficiently.

NASA Astrophysics Data System (ADS)

Behrens, Jörg; Hanke, Moritz; Jahns, Thomas

2014-05-01

In this talk we present a way to facilitate efficient use of MPI communication for developers of climate models. Exploitation of the performance potential of today's highly parallel supercomputers with real world simulations is a complex task. This is partly caused by the low level nature of the MPI communication library which is the dominant communication tool at least for inter-node communication. In order to manage the complexity of the task, climate simulations with non-trivial communication patterns often use an internal abstraction layer above MPI without exploiting the benefits of communication aggregation or MPI-datatypes. The solution for the complexity and performance problem we propose is the communication library YAXT. This library is built on top of MPI and takes high level descriptions of arbitrary domain decompositions and automatically derives an efficient collective data exchange. Several exchanges can be aggregated in order to reduce latency costs. Examples are given which demonstrate the simplicity and the performance gains for selected climate applications.

A general CFD framework for fault-resilient simulations based on multi-resolution information fusion

NASA Astrophysics Data System (ADS)

Lee, Seungjoon; Kevrekidis, Ioannis G.; Karniadakis, George Em

2017-10-01

We develop a general CFD framework for multi-resolution simulations to target multiscale problems but also resilience in exascale simulations, where faulty processors may lead to gappy, in space-time, simulated fields. We combine approximation theory and domain decomposition together with statistical learning techniques, e.g. coKriging, to estimate boundary conditions and minimize communications by performing independent parallel runs. To demonstrate this new simulation approach, we consider two benchmark problems. First, we solve the heat equation (a) on a small number of spatial "patches" distributed across the domain, simulated by finite differences at fine resolution and (b) on the entire domain simulated at very low resolution, thus fusing multi-resolution models to obtain the final answer. Second, we simulate the flow in a lid-driven cavity in an analogous fashion, by fusing finite difference solutions obtained with fine and low resolution assuming gappy data sets. We investigate the influence of various parameters for this framework, including the correlation kernel, the size of a buffer employed in estimating boundary conditions, the coarseness of the resolution of auxiliary data, and the communication frequency across different patches in fusing the information at different resolution levels. In addition to its robustness and resilience, the new framework can be employed to generalize previous multiscale approaches involving heterogeneous discretizations or even fundamentally different flow descriptions, e.g. in continuum-atomistic simulations.

Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach

NASA Astrophysics Data System (ADS)

Sulpizi, Marialore; Lützenkirchen, Johannes

2018-06-01

Although they have been widely used as models for oxide surfaces, the deprotonation behaviors of the Keggin-ions (MeAl127+) and typical oxide surfaces are very different. On Keggin-ions, the deprotonation occurs over a very narrow pH range at odds with the broad charging curve of larger oxide surfaces. Depending on the Me concentration, the deprotonation curve levels off sooner (high Me concentration) or later (for low Me concentration). The leveling off shows the onset of aggregation before which the Keggin-ions are present as individual units. We show that the atypical titration data previously observed for some GaAl12 solutions in comparison to the originally reported data can be explained by the presence of Ga2Al11 ions. The pKa value of aquo-groups bound to octahedral Ga was determined from ab initio molecular dynamics simulations relative to the pure GaAl12 ions. Using these results within a surface complexation model, the onset of deprotonation of the crude solution is surprisingly well predicted and the ratio between the different species is estimated to be in the proportion 20 (Ga2Al11) : 20 (Al13) : 60 (GaAl12).

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

Pretreatment of Hanford medium-curie wastes by fractional crystallization.

PubMed

Nassif, Laurent; Dumont, George; Alysouri, Hatem; Rousseau, Ronald W

2008-07-01

Acceleration of the schedule for decontamination of the Hanford site using bulk vitrification requires implementation of a pretreatment operation. Medium-curie waste must be separated into two fractions: one is to go to a waste treatment and immobilization plant and a second, which is low-activity waste, is to be processed by bulk vitrification. The work described here reports research on using fractional crystallization for that pretreatment. Sodium salts are crystallized by evaporation of water from solutions simulating those removed from single-shell tanks, while leaving cesium in solution. The crystalline products are then recovered and qualified as low-activity waste, which is suitable upon redissolution for processing by bulk vitrification. The experimental program used semibatch operation in which a feed solution was continuously added to maintain a constant level in the crystallizer while evaporating water. The slurry recovered at the end of a run was filtered to recover product crystals, which were then analyzed to determine their composition. The results demonstrated that targets on cesium separation from the solids, fractional recovery of sodium salts, and sulfate content of the recovered salts can be achieved by the process tested.

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…

Chemistry of through-fall and stem-flow leachate following rainfall simulation over pinyon and juniper

USDA-ARS?s Scientific Manuscript database

We hypothesized that leachate from pinyon and juniper canopies, following rainfall events, may contribute sizable levels of solutes and C to the soil surface. We quantified solutes and dissolved carbon in stem-flow (SF) and through-fall (TF) following replicated rainfall simulation events in a pinyo...

Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

NASA Astrophysics Data System (ADS)

Moučka, Filip; Kolafa, Jiří; Lísal, Martin; Smith, William R.

2018-06-01

We present a molecular-level simulation study of CaCl2 in water and crystalline hydrates formed by CaCl2 at ambient (298.15 K, 1 bar) conditions and at a high-temperature high-pressure state (365 K, 275 bars) typical of hydraulic fracturing conditions in natural-gas extraction, at which experimental properties are poorly characterized. We focus on simulations of chemical potentials in both solution and crystalline phases and on the salt solubility, the first time to our knowledge that such properties have been investigated by molecular simulation for divalent aqueous electrolytes. We first extend our osmotic ensemble Monte Carlo simulation technique [F. Moučka et al., J. Phys. Chem. B 115, 7849-7861 (2011)] to such solutions. We then describe and apply new methodology for the simulation of the chemical potentials of the experimentally observed crystalline hydrates at ambient conditions (antarcticite, CaCl2.6H2O) and at high-temperature conditions (sinjarite, CaCl2.2H2O). We implement our methodologies using for both phases the CaCl2 transferable force field (FF) based on simple point charge-extended water developed by Mamatkulov et al. [J. Chem. Phys. 138, 024505 (2013)], based on training sets involving single-ion and ion-pair low-concentration solution properties at near-ambient conditions. We find that simulations of the solution chemical potentials at high concentrations are somewhat problematic, exhibiting densities diverging from experimental values and accompanied by dramatically decreasing particle mobility. For the solid phases, the sinjarite crystalline lattice differs from experiment only slightly, whereas the simulations of antarcticite completely fail, due to instability of the crystalline lattice. The FF thus only successfully yields the sinjarite solubility, but its value m = 8.0(7) mol kg-1H2O lies well below the experimentally observed solubility range at 1 bar pressure of (12m, 15m) in the temperature interval (320 K, 400 K). We conclude that the used FF does not provide a good description of the experimental properties considered and suggest that improvement must take into account the crystalline properties.

Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite.

PubMed

Moučka, Filip; Kolafa, Jiří; Lísal, Martin; Smith, William R

2018-06-14

We present a molecular-level simulation study of CaCl 2 in water and crystalline hydrates formed by CaCl 2 at ambient (298.15 K, 1 bar) conditions and at a high-temperature high-pressure state (365 K, 275 bars) typical of hydraulic fracturing conditions in natural-gas extraction, at which experimental properties are poorly characterized. We focus on simulations of chemical potentials in both solution and crystalline phases and on the salt solubility, the first time to our knowledge that such properties have been investigated by molecular simulation for divalent aqueous electrolytes. We first extend our osmotic ensemble Monte Carlo simulation technique [F. Moučka et al., J. Phys. Chem. B 115, 7849-7861 (2011)] to such solutions. We then describe and apply new methodology for the simulation of the chemical potentials of the experimentally observed crystalline hydrates at ambient conditions (antarcticite, CaCl 2 ·6H 2 O) and at high-temperature conditions (sinjarite, CaCl 2 ·2H 2 O). We implement our methodologies using for both phases the CaCl 2 transferable force field (FF) based on simple point charge-extended water developed by Mamatkulov et al. [J. Chem. Phys. 138, 024505 (2013)], based on training sets involving single-ion and ion-pair low-concentration solution properties at near-ambient conditions. We find that simulations of the solution chemical potentials at high concentrations are somewhat problematic, exhibiting densities diverging from experimental values and accompanied by dramatically decreasing particle mobility. For the solid phases, the sinjarite crystalline lattice differs from experiment only slightly, whereas the simulations of antarcticite completely fail, due to instability of the crystalline lattice. The FF thus only successfully yields the sinjarite solubility, but its value m = 8.0(7) mol kg -1 H 2 O lies well below the experimentally observed solubility range at 1 bar pressure of (12m, 15m) in the temperature interval (320 K, 400 K). We conclude that the used FF does not provide a good description of the experimental properties considered and suggest that improvement must take into account the crystalline properties.

Detecting drawdowns masked by environmental stresses with water-level models

USGS Publications Warehouse

Garcia, C.A.; Halford, K.J.; Fenelon, J.M.

2013-01-01

Detecting and quantifying small drawdown at observation wells distant from the pumping well greatly expands the characterized aquifer volume. However, this detection is often obscured by water level fluctuations such as barometric and tidal effects. A reliable analytical approach for distinguishing drawdown from nonpumping water-level fluctuations is presented and tested here. Drawdown is distinguished by analytically simulating all pumping and nonpumping water-level stresses simultaneously during the period of record. Pumping signals are generated with Theis models, where the pumping schedule is translated into water-level change with the Theis solution. This approach closely matched drawdowns simulated with a complex three-dimensional, hypothetical model and reasonably estimated drawdowns from an aquifer test conducted in a complex hydrogeologic system. Pumping-induced changes generated with a numerical model and analytical Theis model agreed (RMS as low as 0.007 m) in cases where pumping signals traveled more than 1 km across confining units and fault structures. Maximum drawdowns of about 0.05 m were analytically estimated from field investigations where environmental fluctuations approached 0.2 m during the analysis period.

On the violation of gradient wind balance at the top of tropical cyclones

NASA Astrophysics Data System (ADS)

Cohen, Yair; Harnik, Nili; Heifetz, Eyal; Nolan, David S.; Tao, Dandan; Zhang, Fuqing

2017-08-01

The existence of physical solutions for the gradient wind balance is examined at the top of 12 simulated tropical cyclones. The pressure field at the top of these storms, which depends on the vertically integrated effect of the warm core and the near surface low, is found to violate the gradient wind balance—termed here as a state of nonbalance. Using a toy model, it is shown that slight changes in the relative location and relative widths of the warm core drastically increase the isobaric curvature at the upper level pressure maps leading to nonbalance. While idealized storms return to balance within several days, simulations of real-world tropical cyclones retain a considerable degree of nonbalance throughout the model integration. Comparing mean and maximum values of different storms shows that peak nonbalance correlates with either peak intensity or intensification, implying the possible importance of nonbalance at upper levels for the near surface winds.

Analytic solution and pulse area theorem for three-level atoms

NASA Astrophysics Data System (ADS)

Shchedrin, Gavriil; O'Brien, Chris; Rostovtsev, Yuri; Scully, Marlan O.

2015-12-01

We report an analytic solution for a three-level atom driven by arbitrary time-dependent electromagnetic pulses. In particular, we consider far-detuned driving pulses and show an excellent match between our analytic result and the numerical simulations. We use our solution to derive a pulse area theorem for three-level V and Λ systems without making the rotating wave approximation. Formulated as an energy conservation law, this pulse area theorem can be used to understand pulse propagation through three-level media.

Conformation and hydration of surface grafted and free polyethylene oxide chains in solutions

NASA Astrophysics Data System (ADS)

Dahal, Udaya; Wang, Zilu; Dormidontova, Elena

Due to the wide application of polyethylene oxide (PEO), ranging from biomedicine to fuel cells, it is one of the most studied polymers in the scientific world. In order to elucidate detailed molecular-level insights on the impact of surface grafting on PEO conformation, we performed atomistic molecular dynamics simulations of PEO chains in solution and grafted to a flat gold surface in different solvents. We examined the hydration as well as conformation of the free chain compared to the grafted polymer in pure water and mixed solvents. We find that grafted chains are stiffer and have a stronger tendency to form helical structures in isobutyric acid or mixture of isobutyric acid and water solution than the free chains in corresponding solutions. For grafted chains exposed to pure water the random coil conformation is retained at low grafting density, but becomes stretched and more dehydrated as the grafting density or temperature increases. This research is supported by NSF (DMR-1410928).

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.

Uncertainty-based simulation-optimization using Gaussian process emulation: Application to coastal groundwater management

NASA Astrophysics Data System (ADS)

Rajabi, Mohammad Mahdi; Ketabchi, Hamed

2017-12-01

Combined simulation-optimization (S/O) schemes have long been recognized as a valuable tool in coastal groundwater management (CGM). However, previous applications have mostly relied on deterministic seawater intrusion (SWI) simulations. This is a questionable simplification, knowing that SWI models are inevitably prone to epistemic and aleatory uncertainty, and hence a management strategy obtained through S/O without consideration of uncertainty may result in significantly different real-world outcomes than expected. However, two key issues have hindered the use of uncertainty-based S/O schemes in CGM, which are addressed in this paper. The first issue is how to solve the computational challenges resulting from the need to perform massive numbers of simulations. The second issue is how the management problem is formulated in presence of uncertainty. We propose the use of Gaussian process (GP) emulation as a valuable tool in solving the computational challenges of uncertainty-based S/O in CGM. We apply GP emulation to the case study of Kish Island (located in the Persian Gulf) using an uncertainty-based S/O algorithm which relies on continuous ant colony optimization and Monte Carlo simulation. In doing so, we show that GP emulation can provide an acceptable level of accuracy, with no bias and low statistical dispersion, while tremendously reducing the computational time. Moreover, five new formulations for uncertainty-based S/O are presented based on concepts such as energy distances, prediction intervals and probabilities of SWI occurrence. We analyze the proposed formulations with respect to their resulting optimized solutions, the sensitivity of the solutions to the intended reliability levels, and the variations resulting from repeated optimization runs.

A sharp interface Cartesian grid method for viscous simulation of shocked particle-laden flows

NASA Astrophysics Data System (ADS)

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

2017-09-01

A Cartesian grid-based sharp interface method is presented for viscous simulations of shocked particle-laden flows. The moving solid-fluid interfaces are represented using level sets. A moving least-squares reconstruction is developed to apply the no-slip boundary condition at solid-fluid interfaces and to supply viscous stresses to the fluid. The algorithms developed in this paper are benchmarked against similarity solutions for the boundary layer over a fixed flat plate and against numerical solutions for moving interface problems such as shock-induced lift-off of a cylinder in a channel. The framework is extended to 3D and applied to calculate low Reynolds number steady supersonic flow over a sphere. Viscous simulation of the interaction of a particle cloud with an incident planar shock is demonstrated; the average drag on the particles and the vorticity field in the cloud are compared to the inviscid case to elucidate the effects of viscosity on momentum transfer between the particle and fluid phases. The methods developed will be useful for obtaining accurate momentum and heat transfer closure models for macro-scale shocked particulate flow applications such as blast waves and dust explosions.

Direction dependence of displacement time for two-fluid electroosmotic flow.

PubMed

Lim, Chun Yee; Lam, Yee Cheong

2012-03-01

Electroosmotic flow that involves one fluid displacing another fluid is commonly encountered in various microfludic applications and experiments, for example, current monitoring technique to determine zeta potential of microchannel. There is experimentally observed anomaly in such flow, namely, the displacement time is flow direction dependent, i.e., it depends if it is a high concentration fluid displacing a low concentration fluid, or vice versa. Thus, this investigation focuses on the displacement flow of two fluids with various concentration differences. The displacement time was determined experimentally with current monitoring method. It is concluded that the time required for a high concentration solution to displace a low concentration solution is smaller than the time required for a low concentration solution to displace a high concentration solution. The percentage displacement time difference increases with increasing concentration difference and independent of the length or width of the channel and the voltage applied. Hitherto, no theoretical analysis or numerical simulation has been conducted to explain this phenomenon. A numerical model based on finite element method was developed to explain the experimental observations. Simulations showed that the velocity profile and ion distribution deviate significantly from a single fluid electroosmotic flow. The distortion of ion distribution near the electrical double layer is responsible for the displacement time difference for the two different flow directions. The trends obtained from simulations agree with the experimental findings.

Direction dependence of displacement time for two-fluid electroosmotic flow

PubMed Central

Lim, Chun Yee; Lam, Yee Cheong

2012-01-01

Electroosmotic flow that involves one fluid displacing another fluid is commonly encountered in various microfludic applications and experiments, for example, current monitoring technique to determine zeta potential of microchannel. There is experimentally observed anomaly in such flow, namely, the displacement time is flow direction dependent, i.e., it depends if it is a high concentration fluid displacing a low concentration fluid, or vice versa. Thus, this investigation focuses on the displacement flow of two fluids with various concentration differences. The displacement time was determined experimentally with current monitoring method. It is concluded that the time required for a high concentration solution to displace a low concentration solution is smaller than the time required for a low concentration solution to displace a high concentration solution. The percentage displacement time difference increases with increasing concentration difference and independent of the length or width of the channel and the voltage applied. Hitherto, no theoretical analysis or numerical simulation has been conducted to explain this phenomenon. A numerical model based on finite element method was developed to explain the experimental observations. Simulations showed that the velocity profile and ion distribution deviate significantly from a single fluid electroosmotic flow. The distortion of ion distribution near the electrical double layer is responsible for the displacement time difference for the two different flow directions. The trends obtained from simulations agree with the experimental findings. PMID:22662083

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.

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

Testing the high turbulence level breakdown of low-frequency gyrokinetics against high-frequency cyclokinetic simulations

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

Deng, Zhao, E-mail: zhao.deng@foxmail.com; Waltz, R. E.

2015-05-15

This paper presents numerical simulations of the nonlinear cyclokinetic equations in the cyclotron harmonic representation [R. E. Waltz and Zhao Deng, Phys. Plasmas 20, 012507 (2013)]. Simulations are done with a local flux-tube geometry and with the parallel motion and variation suppressed using a newly developed rCYCLO code. Cyclokinetic simulations dynamically follow the high-frequency ion gyro-phase motion which is nonlinearly coupled into the low-frequency drift-waves possibly interrupting and suppressing gyro-averaging and increasing the transport over gyrokinetic levels. By comparing the more fundamental cyclokinetic simulations with the corresponding gyrokinetic simulations, the breakdown of gyrokinetics at high turbulence levels is quantitatively testedmore » over a range of relative ion cyclotron frequency 10 < Ω*{sup  }< 100 where Ω*{sup  }= 1/ρ*, and ρ* is the relative ion gyroradius. The gyrokinetic linear mode rates closely match the cyclokinetic low-frequency rates for Ω*{sup  }> 5. Gyrokinetic transport recovers cyclokinetic transport at high relative ion cyclotron frequency (Ω*{sup  }≥ 50) and low turbulence level as required. Cyclokinetic transport is found to be lower than gyrokinetic transport at high turbulence levels and low-Ω* values with stable ion cyclotron (IC) modes. The gyrokinetic approximation is found to break down when the density perturbations exceed 20%. For cyclokinetic simulations with sufficiently unstable IC modes and sufficiently low Ω*{sup  }∼ 10, the high-frequency component of cyclokinetic transport level can exceed the gyrokinetic transport level. However, the low-frequency component of the cyclokinetic transport and turbulence level does not exceed that of gyrokinetics. At higher and more physically relevant Ω*{sup  }≥ 50 values and physically realistic IC driving rates, the low-frequency component of the cyclokinetic transport and turbulence level is still smaller than that of gyrokinetics. Thus, the cyclokinetic simulations do not account for the so-called “L-mode near edge short fall” seen in some low-frequency gyrokinetic transport and turbulence simulations.« less

Toward a dose reduction strategy using model-based reconstruction with limited-angle tomosynthesis

NASA Astrophysics Data System (ADS)

Haneda, Eri; Tkaczyk, J. E.; Palma, Giovanni; Iordache, Rǎzvan; Zelakiewicz, Scott; Muller, Serge; De Man, Bruno

2014-03-01

Model-based iterative reconstruction (MBIR) is an emerging technique for several imaging modalities and appli- cations including medical CT, security CT, PET, and microscopy. Its success derives from an ability to preserve image resolution and perceived diagnostic quality under impressively reduced signal level. MBIR typically uses a cost optimization framework that models system geometry, photon statistics, and prior knowledge of the recon- structed volume. The challenge of tomosynthetic geometries is that the inverse problem becomes more ill-posed due to the limited angles, meaning the volumetric image solution is not uniquely determined by the incom- pletely sampled projection data. Furthermore, low signal level conditions introduce additional challenges due to noise. A fundamental strength of MBIR for limited-views and limited-angle is that it provides a framework for constraining the solution consistent with prior knowledge of expected image characteristics. In this study, we analyze through simulation the capability of MBIR with respect to prior modeling components for limited-views, limited-angle digital breast tomosynthesis (DBT) under low dose conditions. A comparison to ground truth phantoms shows that MBIR with regularization achieves a higher level of fidelity and lower level of blurring and streaking artifacts compared to other state of the art iterative reconstructions, especially for high contrast objects. The benefit of contrast preservation along with less artifacts may lead to detectability improvement of microcalcification for more accurate cancer diagnosis.

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.

Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

DOE PAGES

Perez-Sanchez, German; Chien, Szu -Chia; Gomes, Jose R. B.; ...

2016-04-04

A detailed theoretical understanding of the synthesis mechanism of periodic mesoporous silica has not yet been achieved. We present results of a multiscale simulation strategy that, for the first time, describes the molecular-level processes behind the formation of silica/surfactant mesophases in the synthesis of templated MCM-41 materials. The parameters of a new coarse-grained explicit-solvent model for the synthesis solution are calibrated with reference to a detailed atomistic model, which itself is based on quantum mechanical calculations. This approach allows us to reach the necessary time and length scales to explicitly simulate the spontaneous formation of mesophase structures while maintaining amore » level of realism that allows for direct comparison with experimental systems. Our model shows that silica oligomers are a necessary component in the formation of hexagonal liquid crystals from low-concentration surfactant solutions. Because they are multiply charged, silica oligomers are able to bridge adjacent micelles, thus allowing them to overcome their mutual repulsion and form aggregates. This leads the system to phase separate into a dilute solution and a silica/surfactant-rich mesophase, which leads to MCM-41 formation. Before extensive silica condensation takes place, the mesophase structure can be controlled by manipulation of the synthesis conditions. Our modeling results are in close agreement with experimental observations and strongly support a cooperative mechanism for synthesis of this class of materials. Furthermore, this work paves the way for tailored design of nanoporous materials using computational models.« less

Key parameters of the sediment surface morphodynamics in an estuary - An assessment of model solutions

NASA Astrophysics Data System (ADS)

Sampath, D. M. R.; Boski, T.

2018-05-01

Large-scale geomorphological evolution of an estuarine system was simulated by means of a hybrid estuarine sedimentation model (HESM) applied to the Guadiana Estuary, in Southwest Iberia. The model simulates the decadal-scale morphodynamics of the system under environmental forcing, using a set of analytical solutions to simplified equations of tidal wave propagation in shallow waters, constrained by empirical knowledge of estuarine sedimentary dynamics and topography. The key controlling parameters of the model are bed friction (f), current velocity power of the erosion rate function (N), and sea-level rise rate. An assessment of sensitivity of the simulated sediment surface elevation (SSE) change to these controlling parameters was performed. The model predicted the spatial differentiation of accretion and erosion, the latter especially marked in the mudflats within mean sea level and low tide level and accretion was mainly in a subtidal channel. The average SSE change mutually depended on both the friction coefficient and power of the current velocity. Analysis of the average annual SSE change suggests that the state of intertidal and subtidal compartments of the estuarine system vary differently according to the dominant processes (erosion and accretion). As the Guadiana estuarine system shows dominant erosional behaviour in the context of sea-level rise and sediment supply reduction after the closure of the Alqueva Dam, the most plausible sets of parameter values for the Guadiana Estuary are N = 1.8 and f = 0.8f0, or N = 2 and f = f0, where f0 is the empirically estimated value. For these sets of parameter values, the relative errors in SSE change did not exceed ±20% in 73% of simulation cells in the studied area. Such a limit of accuracy can be acceptable for an idealized modelling of coastal evolution in response to uncertain sea-level rise scenarios in the context of reduced sediment supply due to flow regulation. Therefore, the idealized but cost-effective HESM model will be suitable for estimating the morphological impacts of sea-level rise on estuarine systems on a decadal timescale.

Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulations.

PubMed

Liao, Chenyi; Esai Selvan, Myvizhi; Zhao, Jun; Slimovitch, Jonathan L; Schneebeli, Severin T; Shelley, Mee; Shelley, John C; Li, Jianing

2015-08-20

Melittin is a natural peptide that aggregates in aqueous solutions with paradigmatic monomer-to-tetramer and coil-to-helix transitions. Since little is known about the molecular mechanisms of melittin aggregation in solution, we simulated its self-aggregation process under various conditions. After confirming the stability of a melittin tetramer in solution, we observed—for the first time in atomistic detail—that four separated melittin monomers aggregate into a tetramer. Our simulated dependence of melittin aggregation on peptide concentration, temperature, and ionic strength is in good agreement with prior experiments. We propose that melittin mainly self-aggregates via a mechanism involving the sequential addition of monomers, which is supported by both qualitative and quantitative evidence obtained from unbiased and metadynamics simulations. Moreover, by combining computer simulations and a theory of the electrical double layer, we provide evidence to suggest why melittin aggregation in solution likely stops at the tetramer, rather than forming higher-order oligomers. Overall, our study not only explains prior experimental results at the molecular level but also provides quantitative mechanistic information that may guide the engineering of melittin for higher efficacy and safety.

Recalibration and predictive reliability of a solute-transport model of an irrigated stream-aquifer system

USGS Publications Warehouse

Person, M.; Konikow, Leonard F.

1986-01-01

A solute-transport model of an irrigated stream-aquifer system was recalibrated because of discrepancies between prior predictions of ground-water salinity trends during 1971-1982 and the observed outcome in February 1982. The original model was calibrated with a 1-year record of data collected during 1971-1972 in an 18-km reach of the Arkansas River Valley in southeastern Colorado. The model is improved by incorporating additional hydrologic processes (salt transport through the unsaturated zone) and through reexamination of the reliability of some input data (regression relationship used to estimate salinity from specific conductance data). Extended simulations using the recalibrated model are made to investigate the usefulness of the model for predicting long-term trends of salinity and water levels within the study area. Predicted ground-water levels during 1971-1982 are in good agreement with the observed, indicating that the original 1971-1972 study period was sufficient to calibrate the flow model. However, long-term simulations using the recalibrated model based on recycling the 1971-1972 data alone yield an average ground-water salinity for 1982 that is too low by about 10%. Simulations that incorporate observed surface-water salinity variations yield better results, in that the calculated average ground-water salinity for 1982 is within 3% of the observed value. Statistical analysis of temporal salinity variations of the applied surface water indicates that at least a 4-year sampling period is needed to accurately calibrate the transport model. ?? 1986.

Impact of alkaline alterations to a Brazilian soil on cesium retention under low temperature conditions.

PubMed

Calábria, Jaqueline Alves de Almeida; Cota, Stela Dalva Santos; de Morais, Gustavo Ferrari; Ladeira, Ana Cláudia Queiroz

2017-11-01

To be used as backfilling materials in radioactive waste disposal facilities, a natural material must have a suitable permeability, mechanical properties and a high sorption capacity for radionuclides. Also important when considering a material as a backfill is the effect of its interaction with the alkaline solution generated from concrete degradation. This solution promotes mineralogical alterations that result in significant changes in the material key properties influencing its performance as a safety component of the repository. This paper presents results of an investigation on the effect of alkaline interaction under a low temperature on cesium retention properties of a local soil being considered suitable as a backfill for the Brazilian near surface disposal facility. A sample of the Brazilian soil was mixed with an alkaline solution, simulating the pore water leached in the first stage of cement degradation, during 1, 7, 14 and 28 days. The experiments were conducted under low temperature (25 °C) aiming to evaluate similar conditions found on a low and intermediate level radioactive waste disposal installation. A non-classical isotherm sorption model was fitted to sorption data obtained from batch experiments, for unaltered and altered samples, providing parameters that allowed us to assess the effect of the interaction on material quality as Cs sorbent. The sorption parameters obtained from the data-fitted isotherm were used then to estimate the corresponding retardation factor (R). Alkaline interaction significantly modified the soil sorption properties for Cs. The parameter Q, related to the maximum sorption capacity, as well as the affinity parameter (K) and the retardation coefficients became significantly smaller (about 1000 times for the R coefficient) after pretreatment with the simulated alkaline solutions. Moreover, the increase in n-values, which is related with the energy distribution width and heterogeneity of surface site energies, demonstrated that the adsorbent surface became more homogenous as a consequence of the alkaline alteration. Together these results suggest that cementitious leachate has a profound effect on Cs retention and should be accounted for estimating radionuclide retention in radioactive waste disposal systems containing cementitious materials. Copyright © 2017 Elsevier Ltd. All rights reserved.

From Panoramic Photos to a Low-Cost Photogrammetric Workflow for Cultural Heritage 3d Documentation

NASA Astrophysics Data System (ADS)

D'Annibale, E.; Tassetti, A. N.; Malinverni, E. S.

2013-07-01

The research aims to optimize a workflow of architecture documentation: starting from panoramic photos, tackling available instruments and technologies to propose an integrated, quick and low-cost solution of Virtual Architecture. The broader research background shows how to use spherical panoramic images for the architectural metric survey. The input data (oriented panoramic photos), the level of reliability and Image-based Modeling methods constitute an integrated and flexible 3D reconstruction approach: from the professional survey of cultural heritage to its communication in virtual museum. The proposed work results from the integration and implementation of different techniques (Multi-Image Spherical Photogrammetry, Structure from Motion, Imagebased Modeling) with the aim to achieve high metric accuracy and photorealistic performance. Different documentation chances are possible within the proposed workflow: from the virtual navigation of spherical panoramas to complex solutions of simulation and virtual reconstruction. VR tools make for the integration of different technologies and the development of new solutions for virtual navigation. Image-based Modeling techniques allow 3D model reconstruction with photo realistic and high-resolution texture. High resolution of panoramic photo and algorithms of panorama orientation and photogrammetric restitution vouch high accuracy and high-resolution texture. Automated techniques and their following integration are subject of this research. Data, advisably processed and integrated, provide different levels of analysis and virtual reconstruction joining the photogrammetric accuracy to the photorealistic performance of the shaped surfaces. Lastly, a new solution of virtual navigation is tested. Inside the same environment, it proposes the chance to interact with high resolution oriented spherical panorama and 3D reconstructed model at once.

Multi-Conformation Monte Carlo: A Method for Introducing Flexibility in Efficient Simulations of Many-Protein Systems.

PubMed

Prytkova, Vera; Heyden, Matthias; Khago, Domarin; Freites, J Alfredo; Butts, Carter T; Martin, Rachel W; Tobias, Douglas J

2016-08-25

We present a novel multi-conformation Monte Carlo simulation method that enables the modeling of protein-protein interactions and aggregation in crowded protein solutions. This approach is relevant to a molecular-scale description of realistic biological environments, including the cytoplasm and the extracellular matrix, which are characterized by high concentrations of biomolecular solutes (e.g., 300-400 mg/mL for proteins and nucleic acids in the cytoplasm of Escherichia coli). Simulation of such environments necessitates the inclusion of a large number of protein molecules. Therefore, computationally inexpensive methods, such as rigid-body Brownian dynamics (BD) or Monte Carlo simulations, can be particularly useful. However, as we demonstrate herein, the rigid-body representation typically employed in simulations of many-protein systems gives rise to certain artifacts in protein-protein interactions. Our approach allows us to incorporate molecular flexibility in Monte Carlo simulations at low computational cost, thereby eliminating ambiguities arising from structure selection in rigid-body simulations. We benchmark and validate the methodology using simulations of hen egg white lysozyme in solution, a well-studied system for which extensive experimental data, including osmotic second virial coefficients, small-angle scattering structure factors, and multiple structures determined by X-ray and neutron crystallography and solution NMR, as well as rigid-body BD simulation results, are available for comparison.

Using high hydraulic conductivity nodes to simulate seepage lakes

USGS Publications Warehouse

Anderson, Mary P.; Hunt, Randall J.; Krohelski, James T.; Chung, Kuopo

2002-01-01

In a typical ground water flow model, lakes are represented by specified head nodes requiring that lake levels be known a priori. To remove this limitation, previous researchers assigned high hydraulic conductivity (K) values to nodes that represent a lake, under the assumption that the simulated head at the nodes in the high-K zone accurately reflects lake level. The solution should also produce a constant water level across the lake. We developed a model of a simple hypothetical ground water/lake system to test whether solutions using high-K lake nodes are sensitive to the value of K selected to represent the lake. Results show that the larger the contrast between the K of the aquifer and the K of the lake nodes, the smaller the error tolerance required for the solution to converge. For our test problem, a contrast of three orders of magnitude produced a head difference across the lake of 0.005 m under a regional gradient of the order of 10−3 m/m, while a contrast of four orders of magnitude produced a head difference of 0.001 m. The high-K method was then used to simulate lake levels in Pretty Lake, Wisconsin. Results for both the hypothetical system and the application to Pretty Lake compared favorably with results using a lake package developed for MODFLOW (Merritt and Konikow 2000). While our results demonstrate that the high-K method accurately simulates lake levels, this method has more cumbersome postprocessing and longer run times than the same problem simulated using the lake package.

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.

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.

Determination of the bioaccessible fraction of metals in urban aerosol using simulated lung fluids

NASA Astrophysics Data System (ADS)

Coufalík, Pavel; Mikuška, Pavel; Matoušek, Tomáš; Večeřa, Zbyněk

2016-09-01

Determination of the bioaccessible fraction of metals in atmospheric aerosol is a significant issue with respect to air pollution in the urban environment. The aim of this work was to compare of metal bioaccessibility determined according to the extraction yields of six simulated lung fluids. Aerosol samples of the PM1 fraction were collected in Brno, Czech Republic. The total contents of Cd, Ce, Cr, Cu, Fe, Mn, Ni, Pb, V, and Zn in the samples were determined and their enrichment factors were calculated. The bioaccessible proportions of elements were determined by means of extraction in Gamble's solution, Gamble's solution with dipalmitoyl phosphatidyl choline (DPPC), artificial lysosomal fluid, saline, water, and in a newly proposed solution based on DPPC, referred to as "Simulated Alveoli Fluid" (SAF). The chemical composition and surface tension of the simulated lung fluids were the main parameters influencing extraction yields. Gamble's solutions and the newly designed solution of SAF exhibited the lowest extraction efficiency, and also had the lowest surface tensions. The bioaccessibility of particulate metals should be assessed by synthetic lung fluids with a low surface tension, which simulate better the behavior and composition of native lung surfactant. The bioaccessibility of metals in aerosol assessed by means of the extraction in water or artificial lysosomal fluid can be overestimated.

Identification of Rare Lewis Oligosaccharide Conformers in Aqueous Solution Using Enhanced Sampling Molecular Dynamics.

PubMed

Alibay, Irfan; Burusco, Kepa K; Bruce, Neil J; Bryce, Richard A

2018-03-08

Determining the conformations accessible to carbohydrate ligands in aqueous solution is important for understanding their biological action. In this work, we evaluate the conformational free-energy surfaces of Lewis oligosaccharides in explicit aqueous solvent using a multidimensional variant of the swarm-enhanced sampling molecular dynamics (msesMD) method; we compare with multi-microsecond unbiased MD simulations, umbrella sampling, and accelerated MD approaches. For the sialyl Lewis A tetrasaccharide, msesMD simulations in aqueous solution predict conformer landscapes in general agreement with the other biased methods and with triplicate unbiased 10 μs trajectories; these simulations find a predominance of closed conformer and a range of low-occupancy open forms. The msesMD simulations also suggest closed-to-open transitions in the tetrasaccharide are facilitated by changes in ring puckering of its GlcNAc residue away from the 4 C 1 form, in line with previous work. For sialyl Lewis X tetrasaccharide, msesMD simulations predict a minor population of an open form in solution corresponding to a rare lectin-bound pose observed crystallographically. Overall, from comparison with biased MD calculations, we find that triplicate 10 μs unbiased MD simulations may not be enough to fully sample glycan conformations in aqueous solution. However, the computational efficiency and intuitive approach of the msesMD method suggest potential for its application in glycomics as a tool for analysis of oligosaccharide conformation.

Cosmic Reionization On Computers: Numerical and Physical Convergence

DOE PAGES

Gnedin, Nickolay Y.

2016-04-01

In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers (CROC) project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce amore » weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, like stellar masses and metallicities. Yet other properties of model galaxies, for example, their HI masses, are recovered in the weakly converged runs only within a factor of two.« less

Cosmic Reionization On Computers: Numerical and Physical Convergence

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

Gnedin, Nickolay Y.

In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers (CROC) project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce amore » weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, like stellar masses and metallicities. Yet other properties of model galaxies, for example, their HI masses, are recovered in the weakly converged runs only within a factor of two.« less

Evolution of the single-mode Rayleigh-Taylor instability under the influence of time-dependent accelerations

NASA Astrophysics Data System (ADS)

Ramaprabhu, P.; Karkhanis, V.; Banerjee, R.; Varshochi, H.; Khan, M.; Lawrie, A. G. W.

2016-01-01

From nonlinear models and direct numerical simulations we report on several findings of relevance to the single-mode Rayleigh-Taylor (RT) instability driven by time-varying acceleration histories. The incompressible, direct numerical simulations (DNSs) were performed in two (2D) and three dimensions (3D), and at a range of density ratios of the fluid combinations (characterized by the Atwood number). We investigated several acceleration histories, including acceleration profiles of the general form g (t ) ˜tn , with n ≥0 and acceleration histories reminiscent of the linear electric motor experiments. For the 2D flow, results from numerical simulations compare well with a 2D potential flow model and solutions to a drag-buoyancy model reported as part of this work. When the simulations are extended to three dimensions, bubble and spike growth rates are in agreement with the so-called level 2 and level 3 models of Mikaelian [K. O. Mikaelian, Phys. Rev. E 79, 065303(R) (2009), 10.1103/PhysRevE.79.065303], and with corresponding 3D drag-buoyancy model solutions derived in this article. Our generalization of the RT problem to study variable g (t ) affords us the opportunity to investigate the appropriate scaling for bubble and spike amplitudes under these conditions. We consider two candidates, the displacement Z and width s2, but find the appropriate scaling is dependent on the density ratios between the fluids—at low density ratios, bubble and spike amplitudes are explained by both s2 and Z , while at large density differences the displacement collapses the spike data. Finally, for all the acceleration profiles studied here, spikes enter a free-fall regime at lower Atwood numbers than predicted by all the models.

Simulating contaminant attenuation, double-porosity exchange, and water age in aquifers using MOC3D

USGS Publications Warehouse

Goode, Daniel J.

1999-01-01

MOC3D is a general-purpose computer model developed by the U.S. Geological Survey (USGS) for simulation of three-dimensional solute transport in ground water (Konikow and others, 1996). The model is an update to the widely used USGS two-dimensional solute-transport model (MOC) and is implemented as an optional “package” for the ground-water flow model MODFLOW (Harbaugh and McDonald, 1996). Directly coupling the time-tested MOC transport algorithms with the widely used MODFLOW program makes MOC3D a powerful tool for simulation of solute transport in ground water in many hydrogeologic settings. The model simulates transport processes that include:Advection - Transport of dissolved solutes at the same rate as the average ground-water flow velocity.Diffusion - Spreading of solute from areas of high concentration to areas of low concentration, caused by “random” molecular motionDispersion - Diffusion-like spreading of solute that is caused primarily by spatial variability in aquifer properties, which results in spatial variability in transport velocity.Retardation - Reduction in the apparent solute velocity, compared to the ground-water velocity, caused by linear equilibrium sorption on aquifer materials.Decay - Disappearance of solute caused by reactions such as radioactive decay or biodegradation that are proportional to concentration.Growth - Creation (or disappearance) of solute mass caused by reactions that proceed independent of the solute concentration, such as some cases of biodegradationDouble-porosity exchange - rate-limited exchange of solute mass between mobile and immobile zones; for example, between fractures and the rock matrix.

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.

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.

Aeroacoustic Simulation of Nose Landing Gear on Adaptive Unstructured Grids With FUN3D

NASA Technical Reports Server (NTRS)

Vatsa, Veer N.; Khorrami, Mehdi R.; Park, Michael A.; Lockard, David P.

2013-01-01

Numerical simulations have been performed for a partially-dressed, cavity-closed nose landing gear configuration that was tested in NASA Langley s closed-wall Basic Aerodynamic Research Tunnel (BART) and in the University of Florida's open-jet acoustic facility known as the UFAFF. The unstructured-grid flow solver FUN3D, developed at NASA Langley Research center, is used to compute the unsteady flow field for this configuration. Starting with a coarse grid, a series of successively finer grids were generated using the adaptive gridding methodology available in the FUN3D code. A hybrid Reynolds-averaged Navier-Stokes/large eddy simulation (RANS/LES) turbulence model is used for these computations. Time-averaged and instantaneous solutions obtained on these grids are compared with the measured data. In general, the correlation with the experimental data improves with grid refinement. A similar trend is observed for sound pressure levels obtained by using these CFD solutions as input to a FfowcsWilliams-Hawkings noise propagation code to compute the farfield noise levels. In general, the numerical solutions obtained on adapted grids compare well with the hand-tuned enriched fine grid solutions and experimental data. In addition, the grid adaption strategy discussed here simplifies the grid generation process, and results in improved computational efficiency of CFD simulations.

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.

Triple Value Simulation Model Fact Sheet

EPA Pesticide Factsheets

The Triple Value Simulation (3VS) is a high-level model that accounts for the complex relationships among economic, social and environmental systems in order to explore scenarios and solutions to improve the health of the Bay.

Assessment of a hybrid finite element and finite volume code for turbulent incompressible flows

DOE PAGES

Xia, Yidong; Wang, Chuanjin; Luo, Hong; ...

2015-12-15

Hydra-TH is a hybrid finite-element/finite-volume incompressible/low-Mach flow simulation code based on the Hydra multiphysics toolkit being developed and used for thermal-hydraulics applications. In the present work, a suite of verification and validation (V&V) test problems for Hydra-TH was defined to meet the design requirements of the Consortium for Advanced Simulation of Light Water Reactors (CASL). The intent for this test problem suite is to provide baseline comparison data that demonstrates the performance of the Hydra-TH solution methods. The simulation problems vary in complexity from laminar to turbulent flows. A set of RANS and LES turbulence models were used in themore » simulation of four classical test problems. Numerical results obtained by Hydra-TH agreed well with either the available analytical solution or experimental data, indicating the verified and validated implementation of these turbulence models in Hydra-TH. Where possible, we have attempted some form of solution verification to identify sensitivities in the solution methods, and to suggest best practices when using the Hydra-TH code.« less

Assessment of a hybrid finite element and finite volume code for turbulent incompressible flows

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

Xia, Yidong; Wang, Chuanjin; Luo, Hong

Hydra-TH is a hybrid finite-element/finite-volume incompressible/low-Mach flow simulation code based on the Hydra multiphysics toolkit being developed and used for thermal-hydraulics applications. In the present work, a suite of verification and validation (V&V) test problems for Hydra-TH was defined to meet the design requirements of the Consortium for Advanced Simulation of Light Water Reactors (CASL). The intent for this test problem suite is to provide baseline comparison data that demonstrates the performance of the Hydra-TH solution methods. The simulation problems vary in complexity from laminar to turbulent flows. A set of RANS and LES turbulence models were used in themore » simulation of four classical test problems. Numerical results obtained by Hydra-TH agreed well with either the available analytical solution or experimental data, indicating the verified and validated implementation of these turbulence models in Hydra-TH. Where possible, we have attempted some form of solution verification to identify sensitivities in the solution methods, and to suggest best practices when using the Hydra-TH code.« less

In vitro corrosion resistance of Lotus-type porous Ni-free stainless steels.

PubMed

Alvarez, Kelly; Hyun, Soong-Keun; Fujimoto, Shinji; Nakajima, Hideo

2008-11-01

The corrosion behavior of three kinds of austenitic high nitrogen Lotus-type porous Ni-free stainless steels was examined in acellular simulated body fluid solutions and compared with type AISI 316L stainless steel. The corrosion resistance was evaluated by electrochemical techniques, the analysis of released metal ions was performed by inductively coupled plasma mass spectrometry (ICP-MS) and the cytotoxicity was investigated in a culture of murine osteoblasts cells. Total immunity to localized corrosion in simulated body fluid (SBF) solutions was exhibited by Lotus-type porous Ni-free stainless steels, while Lotus-type porous AISI 316L showed very low pitting corrosion resistance evidenced by pitting corrosion at a very low breakdown potential. Additionally, Lotus-type porous Ni-free stainless steels showed a quite low metal ion release in SBF solutions. Furthermore, cell culture studies showed that the fabricated materials were non-cytotoxic to mouse osteoblasts cell line. On the basis of these results, it can be concluded that the investigated alloys are biocompatible and corrosion resistant and a promising material for biomedical applications.

Increasing Intelligence in Inter-Vehicle Communications to Reduce Traffic Congestions: Experiments in Urban and Highway Environments.

PubMed

Meneguette, Rodolfo I; Filho, Geraldo P R; Guidoni, Daniel L; Pessin, Gustavo; Villas, Leandro A; Ueyama, Jó

2016-01-01

Intelligent Transportation Systems (ITS) rely on Inter-Vehicle Communication (IVC) to streamline the operation of vehicles by managing vehicle traffic, assisting drivers with safety and sharing information, as well as providing appropriate services for passengers. Traffic congestion is an urban mobility problem, which causes stress to drivers and economic losses. In this context, this work proposes a solution for the detection, dissemination and control of congested roads based on inter-vehicle communication, called INCIDEnT. The main goal of the proposed solution is to reduce the average trip time, CO emissions and fuel consumption by allowing motorists to avoid congested roads. The simulation results show that our proposed solution leads to short delays and a low overhead. Moreover, it is efficient with regard to the coverage of the event and the distance to which the information can be propagated. The findings of the investigation show that the proposed solution leads to (i) high hit rate in the classification of the level of congestion, (ii) a reduction in average trip time, (iii) a reduction in fuel consumption, and (iv) reduced CO emissions.

Increasing Intelligence in Inter-Vehicle Communications to Reduce Traffic Congestions: Experiments in Urban and Highway Environments

PubMed Central

Filho, Geraldo P. R.; Guidoni, Daniel L.; Pessin, Gustavo; Villas, Leandro A.; Ueyama, Jó

2016-01-01

Intelligent Transportation Systems (ITS) rely on Inter-Vehicle Communication (IVC) to streamline the operation of vehicles by managing vehicle traffic, assisting drivers with safety and sharing information, as well as providing appropriate services for passengers. Traffic congestion is an urban mobility problem, which causes stress to drivers and economic losses. In this context, this work proposes a solution for the detection, dissemination and control of congested roads based on inter-vehicle communication, called INCIDEnT. The main goal of the proposed solution is to reduce the average trip time, CO emissions and fuel consumption by allowing motorists to avoid congested roads. The simulation results show that our proposed solution leads to short delays and a low overhead. Moreover, it is efficient with regard to the coverage of the event and the distance to which the information can be propagated. The findings of the investigation show that the proposed solution leads to (i) high hit rate in the classification of the level of congestion, (ii) a reduction in average trip time, (iii) a reduction in fuel consumption, and (iv) reduced CO emissions PMID:27526048

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

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 process. Potential advantages of SOI CMOS for deep-space communication electronics include: (1) Radiation hardness, (2) Low-power operation, and (3) System-on-Chip (SOC) solutions.

Dual-energy contrast-enhanced digital mammography (DE-CEDM): optimization on digital subtraction with practical x-ray low/high-energy spectra

NASA Astrophysics Data System (ADS)

Chen, Biao; Jing, Zhenxue; Smith, Andrew P.; Parikh, Samir; Parisky, Yuri

2006-03-01

Dual-energy contrast enhanced digital mammography (DE-CEDM), which is based upon the digital subtraction of low/high-energy image pairs acquired before/after the administration of contrast agents, may provide physicians physiologic and morphologic information of breast lesions and help characterize their probability of malignancy. This paper proposes to use only one pair of post-contrast low / high-energy images to obtain digitally subtracted dual-energy contrast-enhanced images with an optimal weighting factor deduced from simulated characteristics of the imaging chain. Based upon our previous CEDM framework, quantitative characteristics of the materials and imaging components in the x-ray imaging chain, including x-ray tube (tungsten) spectrum, filters, breast tissues / lesions, contrast agents (non-ionized iodine solution), and selenium detector, were systemically modeled. Using the base-material (polyethylene-PMMA) decomposition method based on entrance low / high-energy x-ray spectra and breast thickness, the optimal weighting factor was calculated to cancel the contrast between fatty and glandular tissues while enhancing the contrast of iodized lesions. By contrast, previous work determined the optimal weighting factor through either a calibration step or through acquisition of a pre-contrast low/high-energy image pair. Computer simulations were conducted to determine weighting factors, lesions' contrast signal values, and dose levels as functions of x-ray techniques and breast thicknesses. Phantom and clinical feasibility studies were performed on a modified Selenia full field digital mammography system to verify the proposed method and computer-simulated results. The resultant conclusions from the computer simulations and phantom/clinical feasibility studies will be used in the upcoming clinical study.

Recirculating Air Filtration Significantly Reduces Exposure to Airborne Nanoparticles

PubMed Central

Pui, David Y.H.; Qi, Chaolong; Stanley, Nick; Oberdörster, Günter; Maynard, Andrew

2008-01-01

Background Airborne nanoparticles from vehicle emissions have been associated with adverse effects in people with pulmonary and cardiovascular disease, and toxicologic studies have shown that nanoparticles can be more hazardous than their larger-scale counterparts. Recirculating air filtration in automobiles and houses may provide a low-cost solution to reducing exposures in many cases, thus reducing possible health risks. Objectives We investigated the effectiveness of recirculating air filtration on reducing exposure to incidental and intentionally produced airborne nanoparticles under two scenarios while driving in traffic, and while generating nanomaterials using gas-phase synthesis. Methods We tested the recirculating air filtration in two commercial vehicles when driving in traffic, as well as in a nonventilation room with a nanoparticle generator, simulating a nanomaterial production facility. We also measured the time-resolved aerosol size distribution during the in-car recirculation to investigate how recirculating air filtration affects particles of different sizes. We developed a recirculation model to describe the aerosol concentration change during recirculation. Results The use of inexpensive, low-efficiency filters in recirculation systems is shown to reduce nanoparticle concentrations to below levels found in a typical office within 3 min while driving through heavy traffic, and within 20 min in a simulated nanomaterial production facility. Conclusions Development and application of this technology could lead to significant reductions in airborne nanoparticle exposure, reducing possible risks to health and providing solutions for generating nanomaterials safely. PMID:18629306

Consequences of high effective Prandtl number on solar differential rotation and convective velocity

NASA Astrophysics Data System (ADS)

Karak, Bidya Binay; Miesch, Mark; Bekki, Yuto

2018-04-01

Observations suggest that the large-scale convective velocities obtained by solar convection simulations might be over-estimated (convective conundrum). One plausible solution to this could be the small-scale dynamo which cannot be fully resolved by global simulations. The small-scale Lorentz force suppresses the convective motions and also the turbulent mixing of entropy between upflows and downflows, leading to a large effective Prandtl number (Pr). We explore this idea in three-dimensional global rotating convection simulations at different thermal conductivity (κ), i.e., at different Pr. In agreement with previous non-rotating simulations, the convective velocity is reduced with the increase of Pr as long as the thermal conductive flux is negligible. A subadiabatic layer is formed near the base of the convection zone due to continuous deposition of low entropy plumes in low-κ simulations. The most interesting result of our low-κ simulations is that the convective motions are accompanied by a change in the convection structure that is increasingly influenced by small-scale plumes. These plumes tend to transport angular momentum radially inward and thus establish an anti-solar differential rotation, in striking contrast to the solar rotation profile. If such low diffusive plumes, driven by the radiative-surface cooling, are present in the Sun, then our results cast doubt on the idea that a high effective Pr may be a viable solution to the solar convective conundrum. Our study also emphasizes that any resolution of the conundrum that relies on the downward plumes must take into account the angular momentum transport and heat transport.

Effects of simulated Mars conditions on the survival and growth of Escherichia coli and Serratia liquefaciens.

PubMed

Berry, Bonnie J; Jenkins, David G; Schuerger, Andrew C

2010-04-01

Escherichia coli and Serratia liquefaciens, two bacterial spacecraft contaminants known to replicate under low atmospheric pressures of 2.5 kPa, were tested for growth and survival under simulated Mars conditions. Environmental stresses of high salinity, low temperature, and low pressure were screened alone and in combination for effects on bacterial survival and replication, and then cells were tested in Mars analog soils under simulated Mars conditions. Survival and replication of E. coli and S. liquefaciens cells in liquid medium were evaluated for 7 days under low temperatures (5, 10, 20, or 30 degrees C) with increasing concentrations (0, 5, 10, or 20%) of three salts (MgCl(2), MgSO(4), NaCl) reported to be present on the surface of Mars. Moderate to high growth rates were observed for E. coli and S. liquefaciens at 30 or 20 degrees C and in solutions with 0 or 5% salts. In contrast, cell densities of both species generally did not increase above initial inoculum levels under the highest salt concentrations (10 and 20%) and the four temperatures tested, with the exception that moderately higher cell densities were observed for both species at 10% MgSO(4) maintained at 20 or 30 degrees C. Growth rates of E. coli and S. liquefaciens in low salt concentrations were robust under all pressures (2.5, 10, or 101.3 kPa), exhibiting a general increase of up to 2.5 orders of magnitude above the initial inoculum levels of the assays. Vegetative E. coli cells were maintained in a Mars analog soil for 7 days under simulated Mars conditions that included temperatures between 20 and -50 degrees C for a day/night diurnal period, UVC irradiation (200 to 280 nm) at 3.6 W m(-2) for daytime operations (8 h), pressures held at a constant 0.71 kPa, and a gas composition that included the top five gases found in the martian atmosphere. Cell densities of E. coli failed to increase under simulated Mars conditions, and survival was reduced 1 to 2 orders of magnitude by the interactive effects of desiccation, UV irradiation, high salinity, and low pressure (in decreasing order of importance). Results suggest that E. coli may be able to survive, but not grow, in surficial soils on Mars.

A simple analytical infiltration model for short-duration rainfall

NASA Astrophysics Data System (ADS)

Wang, Kaiwen; Yang, Xiaohua; Liu, Xiaomang; Liu, Changming

2017-12-01

Many infiltration models have been proposed to simulate infiltration process. Different initial soil conditions and non-uniform initial water content can lead to infiltration simulation errors, especially for short-duration rainfall (SHR). Few infiltration models are specifically derived to eliminate the errors caused by the complex initial soil conditions. We present a simple analytical infiltration model for SHR infiltration simulation, i.e., Short-duration Infiltration Process model (SHIP model). The infiltration simulated by 5 models (i.e., SHIP (high) model, SHIP (middle) model, SHIP (low) model, Philip model and Parlange model) were compared based on numerical experiments and soil column experiments. In numerical experiments, SHIP (middle) and Parlange models had robust solutions for SHR infiltration simulation of 12 typical soils under different initial soil conditions. The absolute values of percent bias were less than 12% and the values of Nash and Sutcliffe efficiency were greater than 0.83. Additionally, in soil column experiments, infiltration rate fluctuated in a range because of non-uniform initial water content. SHIP (high) and SHIP (low) models can simulate an infiltration range, which successfully covered the fluctuation range of the observed infiltration rate. According to the robustness of solutions and the coverage of fluctuation range of infiltration rate, SHIP model can be integrated into hydrologic models to simulate SHR infiltration process and benefit the flood forecast.

Modeling intragranular diffusion in low-connectivity granular media

NASA Astrophysics Data System (ADS)

Ewing, Robert P.; Liu, Chongxuan; Hu, Qinhong

2012-03-01

Characterizing the diffusive exchange of solutes between bulk water in an aquifer and water in the intragranular pores of the solid phase is still challenging despite decades of study. Many disparities between observation and theory could be attributed to low connectivity of the intragranular pores. The presence of low connectivity indicates that a useful conceptual framework is percolation theory. The present study was initiated to develop a percolation-based finite difference (FD) model, and to test it rigorously against both random walk (RW) simulations of diffusion starting from nonequilibrium, and data on Borden sand published by Ball and Roberts (1991a,b) and subsequently reanalyzed by Haggerty and Gorelick (1995) using a multirate mass transfer (MRMT) approach. The percolation-theoretical model is simple and readily incorporated into existing FD models. The FD model closely matches the RW results using only a single fitting parameter, across a wide range of pore connectivities. Simulation of the Borden sand experiment without pore connectivity effects reproduced the MRMT analysis, but including low pore connectivity effects improved the fit. Overall, the theory and simulation results show that low intragranular pore connectivity can produce diffusive behavior that appears as if the solute had undergone slow sorption, despite the absence of any sorption process, thereby explaining some hitherto confusing aspects of intragranular diffusion.

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 demonstrate the efficiency of our method using a number of examples.« less

Accurate Monitoring and Fault Detection in Wind Measuring Devices through Wireless Sensor Networks

PubMed Central

Khan, Komal Saifullah; Tariq, Muhammad

2014-01-01

Many wind energy projects report poor performance as low as 60% of the predicted performance. The reason for this is poor resource assessment and the use of new untested technologies and systems in remote locations. Predictions about the potential of an area for wind energy projects (through simulated models) may vary from the actual potential of the area. Hence, introducing accurate site assessment techniques will lead to accurate predictions of energy production from a particular area. We solve this problem by installing a Wireless Sensor Network (WSN) to periodically analyze the data from anemometers installed in that area. After comparative analysis of the acquired data, the anemometers transmit their readings through a WSN to the sink node for analysis. The sink node uses an iterative algorithm which sequentially detects any faulty anemometer and passes the details of the fault to the central system or main station. We apply the proposed technique in simulation as well as in practical implementation and study its accuracy by comparing the simulation results with experimental results to analyze the variation in the results obtained from both simulation model and implemented model. Simulation results show that the algorithm indicates faulty anemometers with high accuracy and low false alarm rate when as many as 25% of the anemometers become faulty. Experimental analysis shows that anemometers incorporating this solution are better assessed and performance level of implemented projects is increased above 86% of the simulated models. PMID:25421739

ROTATING ACCRETION FLOWS: FROM INFINITY TO THE BLACK HOLE

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

Li, Jason; Ostriker, Jeremiah; Sunyaev, Rashid, E-mail: jgli@astro.princeton.edu

2013-04-20

Accretion onto a supermassive black hole of a rotating inflow is a particularly difficult problem to study because of the wide range of length scales involved. There have been broadly utilized analytic and numerical treatments of the global properties of accretion flows, but detailed numerical simulations are required to address certain critical aspects. We use the ZEUS code to run hydrodynamical simulations of rotating, axisymmetric accretion flows with Bremsstrahlung cooling, considering solutions for which the centrifugal balance radius significantly exceeds the Schwarzschild radius, with and without viscous angular momentum transport. Infalling gas is followed from well beyond the Bondi radiusmore » down to the vicinity of the black hole. We produce a continuum of solutions with respect to the single parameter M-dot{sub B}/ M-dot{sub Edd}, and there is a sharp transition between two general classes of solutions at an Eddington ratio of M-dot{sub B}/M-dot{sub Edd}{approx}few Multiplication-Sign 10{sup -2}. Our high inflow solutions are very similar to the standard Shakura and Sunyaev results. But our low inflow results are to zeroth order the stationary Papaloizou and Pringle solution, which has no accretion. To next order in the small, assumed viscosity they show circulation, with disk and conical wind outflows almost balancing inflow. These solutions are characterized by hot, vertically extended disks, and net accretion proceeds at an extremely low rate, only of order {alpha} times the inflow rate. Our simulations have converged with respect to spatial resolution and temporal duration, and they do not depend strongly on our choice of boundary conditions.« less

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.

Ionization Electron Signal Processing in Single Phase LArTPCs II. Data/Simulation Comparison and Performance in MicroBooNE

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

Adams, C.; et al.

The single-phase liquid argon time projection chamber (LArTPC) provides a large amount of detailed information in the form of fine-grained drifted ionization charge from particle traces. To fully utilize this information, the deposited charge must be accurately extracted from the raw digitized waveforms via a robust signal processing chain. Enabled by the ultra-low noise levels associated with cryogenic electronics in the MicroBooNE detector, the precise extraction of ionization charge from the induction wire planes in a single-phase LArTPC is qualitatively demonstrated on MicroBooNE data with event display images, and quantitatively demonstrated via waveform-level and track-level metrics. Improved performance of inductionmore » plane calorimetry is demonstrated through the agreement of extracted ionization charge measurements across different wire planes for various event topologies. In addition to the comprehensive waveform-level comparison of data and simulation, a calibration of the cryogenic electronics response is presented and solutions to various MicroBooNE-specific TPC issues are discussed. This work presents an important improvement in LArTPC signal processing, the foundation of reconstruction and therefore physics analyses in MicroBooNE.« less

Investigations on gel forming media use in low gravity bioseparations research

NASA Technical Reports Server (NTRS)

Todd, Paul; Szlag, David C.; Plank, Lindsay D.; Delcourt, Scott G.; Kunze, M. Elaine

1989-01-01

Research on gelling media and conditions suitable for the preservation of the spatial configuration of cell suspensions and macromolecular solutions after separation in free fluid during low gravity experiments is presented. The examples studied included free electrophoresis of cells in a cylindrical column and two-phase aqueous polymer separation. Microgravity electrophoresis experiments were simulated by separating model cell types (animal or human) in a vertical density gradient containing low-conductivity buffer, 1.7-6.5 percent Ficoll, 6.8-5.0 percent sucrose, and 1 percent SeaPrep low-melting temperature agarose. Upon cooling, a gel formed in the column and cells could be captured at the forming locations. Two-phase extraction experiments were simulated using two-polymer solutions in which phase separation occurs in normal saline at temperatures compatible with cell viability and in which one or both phases form a gel upon cooling. Suitable polymers included commercial agaroses (1-2 percent), maltodextrin (5-7 percent), and gelatin (5-20 percent).

Fock space, symbolic algebra, and analytical solutions for small stochastic systems.

PubMed

Santos, Fernando A N; Gadêlha, Hermes; Gaffney, Eamonn A

2015-12-01

Randomness is ubiquitous in nature. From single-molecule biochemical reactions to macroscale biological systems, stochasticity permeates individual interactions and often regulates emergent properties of the system. While such systems are regularly studied from a modeling viewpoint using stochastic simulation algorithms, numerous potential analytical tools can be inherited from statistical and quantum physics, replacing randomness due to quantum fluctuations with low-copy-number stochasticity. Nevertheless, classical studies remained limited to the abstract level, demonstrating a more general applicability and equivalence between systems in physics and biology rather than exploiting the physics tools to study biological systems. Here the Fock space representation, used in quantum mechanics, is combined with the symbolic algebra of creation and annihilation operators to consider explicit solutions for the chemical master equations describing small, well-mixed, biochemical, or biological systems. This is illustrated with an exact solution for a Michaelis-Menten single enzyme interacting with limited substrate, including a consideration of very short time scales, which emphasizes when stiffness is present even for small copy numbers. Furthermore, we present a general matrix representation for Michaelis-Menten kinetics with an arbitrary number of enzymes and substrates that, following diagonalization, leads to the solution of this ubiquitous, nonlinear enzyme kinetics problem. For this, a flexible symbolic maple code is provided, demonstrating the prospective advantages of this framework compared to stochastic simulation algorithms. This further highlights the possibilities for analytically based studies of stochastic systems in biology and chemistry using tools from theoretical quantum physics.

Numerical Simulations of Crystal Growth of an Alloy Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Simpson, James E.; deGroh, Henry C., III; Garimella, Suresh V.; Abbaschian, Reza

1999-01-01

The directional solidification of a dilute binary alloy (Bi-1.0 at.%Sn)is investigated. Results are obtained at a gravity level of I pg. Computations are performed in two dimensions with a fixed, non-uniform grid. The simulation involves a solution of the species concentration equation (modified to account for solute rejection at the interface) and energy equation (modified to account for phase-change) for both the solid and liquid phases, in addition to the constitutive equations for describing convective flow in the melt. The effects of conductive heat transfer in the ampoule and in a capillary tube in the sample are included. To gauge the effects of including this growth capillary tube in the apparatus, simulations both with and without the capillary tube are presented and compared. Fully transient simulations have been performed; no simplifying steady-state approximations are used, however, the influence of solute on the melting temperature at the interface is not included. Both thermal and solutal convective cells are seen to form. Convective velocities are significantly damped inside the capillary, causing less segregation due to convection. As solidification proceeds beyond the capillary tube, longitudinal segregation arises as a result of the change in cross-sectional area of solidifying material. The magnitudes of the velocities in this cell increase significantly once the solid/liquid front passes beyond the end of the capillary tube; this causes a corresponding increase in the level of radial solute segregation in the solidified material.

Vertical wind shear characteristics that promote supercell-to-MCS transitions

NASA Astrophysics Data System (ADS)

Peters, J. M.

2017-12-01

What causes supercells to transition into MCSs in some situations, but not others? To explore this question, I first examined observed environmental characteristics of supercell events when MCSs formed, and compared them to the analogous environmental characteristics of supercell events when MCSs did not form. During events when MCS growth occurred, 0-1 km (low-level) vertical wind shear was stronger and 0-10 km (deep-layer) vertical wind shear was weaker than the wind shear during events when MCS growth did not occur. Next, I used idealized simulations of supercell thunderstorms to understand the connections between low-level and deep-layer shear and MCS growth. Compared to simulations with strong deep-layer shear, the simulations with weak deep-layer shear had rain in the storm's forward-flank downdraft (FFD) that fell closer to the updraft, fell through storm-moistened air and evaporated less, and produced a more intense FFD. Compared to simulations with weak low-level shear, the simulations with stronger low-level shear showed enhanced northward low-level hydrometeor transport into the FFD. Environments with strong low-level shear and weak deep-layer shear therefore conspired to produce a storm with a more intense FFD cold pool, when compared to environments with weak low-level shear and/or strong deep-layer shear. This strong FFD periodically disrupted the supercells' mesocyclones, and favorably interacted with westerly wind shear to produce widespread linear convection initiation, which drove MCS growth. These results suggest that increasing low-level wind shear after dark - while commonly assumed to enhance tornado potential - may in fact drive MCS growth and reduce tornado potential, unless it is combined with sufficiently strong deep layer shear.

Dynamics of the stochastic low concentration trimolecular oscillatory chemical system with jumps

NASA Astrophysics Data System (ADS)

Wei, Yongchang; Yang, Qigui

2018-06-01

This paper is devoted to discern long time dynamics through the stochastic low concentration trimolecular oscillatory chemical system with jumps. By Lyapunov technique, this system is proved to have a unique global positive solution, and the asymptotic stability in mean square of such model is further established. Moreover, the existence of random attractor and Lyapunov exponents are obtained for the stochastic homeomorphism flow generated by the corresponding global positive solution. And some numerical simulations are given to illustrate the presented results.

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

Intrinsic noise analysis and stochastic simulation on transforming growth factor beta signal pathway

NASA Astrophysics Data System (ADS)

Wang, Lu; Ouyang, Qi

2010-10-01

A typical biological cell lives in a small volume at room temperature; the noise effect on the cell signal transduction pathway may play an important role in its dynamics. Here, using the transforming growth factor-β signal transduction pathway as an example, we report our stochastic simulations of the dynamics of the pathway and introduce a linear noise approximation method to calculate the transient intrinsic noise of pathway components. We compare the numerical solutions of the linear noise approximation with the statistic results of chemical Langevin equations, and find that they are quantitatively in agreement with the other. When transforming growth factor-β dose decreases to a low level, the time evolution of noise fluctuation of nuclear Smad2—Smad4 complex indicates the abnormal enhancement in the transient signal activation process.

Propagation of solutes and pressure into aquifers following river stage rise

NASA Astrophysics Data System (ADS)

Welch, Chani; Cook, Peter G.; Harrington, Glenn A.; Robinson, Neville I.

2013-09-01

Water level rises associated with river flow events induce both pressure and solute movement into adjacent aquifers at vastly different rates. We present a simple analytical solution that relates the travel time and travel distance of solutes into an aquifer following river stage rise to aquifer properties. Combination with an existing solution for pressure propagation indicates that the ratio of solute to pressure travel times is proportional to the ratio of the volume of water stored in the aquifer before the river stage rise and the volume added by the stage rise and is independent of hydraulic conductivity. Two-dimensional numerical simulations of an aquifer slice perpendicular to a river demonstrate that the solutions are broadly applicable to variably saturated aquifers and partially penetrating rivers. The solutions remain applicable where river stage rise and fall occur, provided that regional hydraulic gradients are low and the duration of the river stage rise is less than pressure and solute travel times to the observation point in the aquifer. Consequently, the solutions provide new insight into the relationships between aquifer properties and distance and time of solute propagation and, in some cases, may be used to estimate system characteristics. Travel time metrics obtained for a flood event in the Cockburn River in eastern Australia using electrical conductivity measurements enabled estimates of aquifer properties and a lateral extent of river-aquifer mixing of 25 m. A detailed time series of any soluble tracer with distinctly different concentrations in river water and groundwater may be used.

Removal of actinide elements from liquid scintillation cocktail wastes using liquid-liquid extraction and demulsification techniques

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

Foltz, K.; Landsberger, S.; Srinivasan, B.

1994-12-31

For many years liquid scintillation cocktail (LSC) wastes have been generated and stored at Argonne National Laboratory (ANL). These wastes are stored in thousands of 10--20 m scintillation vials, many of which contain elements with Z > 88. Because storage space is limited, disposal of this waste is pressing. These wastes could be commercially incinerated if the radionuclides with Z>88 are reduced to sufficiently low levels. However, there is currently no deminimus level for these radionuclides, and separation techniques are still being tested. The University of Illinois is conducting experiments to separate radionuclides with Z > 88 from simulated LSCmore » wastes by using liquid-liquid extraction (LLX) and demulsification techniques. The actinide elements are removed from the LSC by extraction into an aqueous phase after the cocktail has been demulsified. The aqueous and organic phases are separated and the organic phase, now free from radionuclides with Z > 88, can be sent to a commercial incineration facility. The aqueous phase may be treated and disposed of using existing techniques. The LLX separation techniques used solutions of sodium oxalate, aluminum nitrate, and tetrasodium EDTA at varying concentrations. These extractants were mixed with the simulated waste in a 1:1 volume ratio. Using 1.0M Na{sub 4} EDTA salt solutions, decontamination ratios as high as 230 were achieved.« less

Simulation and Implementation of Moth-eye Structures as a Broadband Anti-Reflective Layer

NASA Astrophysics Data System (ADS)

Deshpande, Ketan S.

Conventional single layer thin anti-reflective coatings (ARCs) are only suitable for narrowband applications. A multilayer film stack is often employed for broadband applications. A coating of multiple layers with alternating low and high refractive index materials increases the overall cost of the system. This makes multilayer ARCs unsuitable for low-cost broadband applications. Since the discovery of moth-eye corneal nipple patterns and their potential applicability in the field of broadband ARCs, many studies have been carried out to fabricate these bio-inspired nanostructures with available manufacturing processes. Plasma etching processes used in microelectronic manufacturing are applied for creating these nanostructures at the Rochester Institute of Technology's Semiconductor & Microsystems Fabrication Laboratory (SMFL). Atomic Force Microscope (AFM) scanned surfaces of the nanostructure layer are simulated and characterized for their optical properties using a Finite-Difference Time Domain (FDTD) simulator from Lumerical Solutions, Inc. known as FDTD Solutions. Simulation results show that the layer is anti-reflective over 50 to 350 nm broadband of wavelengths at 0° angle of incidence. These simulation results were supported by ellipsometer reflection measurements off the actual samples at multiple angles of light incidence, which show a 10% to 15% decrease in reflection for 240 to 400 nm wavelengths. Further improvements in the optical efficiency of these structures can be achieved through simulation-fabrication-characterization cycles performed for this project. The optimized nanostructures can then serve the purpose of low-cost anti-reflective coatings for solar cells and similar applications.

Reduced-Order Models Based on POD-Tpwl for Compositional Subsurface Flow Simulation

NASA Astrophysics Data System (ADS)

Durlofsky, L. J.; He, J.; Jin, L. Z.

2014-12-01

A reduced-order modeling procedure applicable for compositional subsurface flow simulation will be described and applied. The technique combines trajectory piecewise linearization (TPWL) and proper orthogonal decomposition (POD) to provide highly efficient surrogate models. The method is based on a molar formulation (which uses pressure and overall component mole fractions as the primary variables) and is applicable for two-phase, multicomponent systems. The POD-TPWL procedure expresses new solutions in terms of linearizations around solution states generated and saved during previously simulated 'training' runs. High-dimensional states are projected into a low-dimensional subspace using POD. Thus, at each time step, only a low-dimensional linear system needs to be solved. Results will be presented for heterogeneous three-dimensional simulation models involving CO2 injection. Both enhanced oil recovery and carbon storage applications (with horizontal CO2 injectors) will be considered. Reasonably close agreement between full-order reference solutions and compositional POD-TPWL simulations will be demonstrated for 'test' runs in which the well controls differ from those used for training. Construction of the POD-TPWL model requires preprocessing overhead computations equivalent to about 3-4 full-order runs. Runtime speedups using POD-TPWL are, however, very significant - typically O(100-1000). The use of POD-TPWL for well control optimization will also be illustrated. For this application, some amount of retraining during the course of the optimization is required, which leads to smaller, but still significant, speedup factors.

Corrosion Behavior and Durability of Low-Alloy Steel Rebars in Marine Environment

NASA Astrophysics Data System (ADS)

Liu, Ming; Cheng, Xuequn; Li, Xiaogang; Yue, Pan; Li, Jun

2016-11-01

The corrosion resistance of Cr-modified low-alloy steels and HRB400 carbon steel was estimated using the open-circuit potential, potentiodynamic polarization, electrochemical impedance spectroscopic, and weight loss methods in simulated concrete pore solution. Results show that Cr-modified steels exhibit a higher corrosion resistance with a higher critical chloride level (CTL), lower corrosion current density, and higher impedance than carbon steel. The CTL of the steels significantly reduces with increasing temperature. Weight loss measurement shows that the Cr-modified steels exhibit low corrosion rates and small corrosion pitting. The primary constituents of the corrosion scales are Fe2O3, Fe3O4, β-FeOOH, γ-FeOOH, and α-FeOOH. A large amount of α-FeOOH could be detected in the Cr-modified steel corrosion products. Moreover, the Cr-modified steels demonstrate a higher durability than HRB400 carbon steel.

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.

Multiphase Simulated Annealing Based on Boltzmann and Bose-Einstein Distribution Applied to Protein Folding Problem.

PubMed

Frausto-Solis, Juan; Liñán-García, Ernesto; Sánchez-Hernández, Juan Paulo; González-Barbosa, J Javier; González-Flores, Carlos; Castilla-Valdez, Guadalupe

2016-01-01

A new hybrid Multiphase Simulated Annealing Algorithm using Boltzmann and Bose-Einstein distributions (MPSABBE) is proposed. MPSABBE was designed for solving the Protein Folding Problem (PFP) instances. This new approach has four phases: (i) Multiquenching Phase (MQP), (ii) Boltzmann Annealing Phase (BAP), (iii) Bose-Einstein Annealing Phase (BEAP), and (iv) Dynamical Equilibrium Phase (DEP). BAP and BEAP are simulated annealing searching procedures based on Boltzmann and Bose-Einstein distributions, respectively. DEP is also a simulated annealing search procedure, which is applied at the final temperature of the fourth phase, which can be seen as a second Bose-Einstein phase. MQP is a search process that ranges from extremely high to high temperatures, applying a very fast cooling process, and is not very restrictive to accept new solutions. However, BAP and BEAP range from high to low and from low to very low temperatures, respectively. They are more restrictive for accepting new solutions. DEP uses a particular heuristic to detect the stochastic equilibrium by applying a least squares method during its execution. MPSABBE parameters are tuned with an analytical method, which considers the maximal and minimal deterioration of problem instances. MPSABBE was tested with several instances of PFP, showing that the use of both distributions is better than using only the Boltzmann distribution on the classical SA.

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.

Driving monotonous routes in a train simulator: the effect of task demand on driving performance and subjective experience.

PubMed

Dunn, Naomi; Williamson, Ann

2012-01-01

Although monotony is widely recognised as being detrimental to performance, its occurrence and effects are not yet well understood. This is despite the fact that task-related characteristics, such as monotony and low task demand, have been shown to contribute to performance decrements over time. Participants completed one of two simulated train-driving scenarios. Both were highly monotonous and differed only in terms of the level of cognitive demand required (i.e. low demand or high demand). These results highlight the seriously detrimental effects of the combination of monotony and low task demands and clearly show that even a relatively minor increase in cognitive demand can mitigate adverse monotony-related effects on performance for extended periods of time. Monotony is an inherent characteristic of transport industries, including rail, aviation and road transport, which can have adverse impact on safety, reliability and efficiency. This study highlights possible strategies for mitigating these adverse effects. Practitioner Summary: This study provides evidence for the importance of cognitive demand in mitigating monotony-related effects on performance. The results have clear implications for the rapid onset of performance deterioration in low demand monotonous tasks and demonstrate that these detrimental performance effects can be overcome with simple solutions, such as making the task more cognitively engaging.

COSMIC REIONIZATION ON COMPUTERS: NUMERICAL AND PHYSICAL CONVERGENCE

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

Gnedin, Nickolay Y., E-mail: gnedin@fnal.gov; Kavli Institute for Cosmological Physics, University of Chicago, Chicago, IL 60637; Department of Astronomy and Astrophysics, University of Chicago, Chicago, IL 60637

In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce a weakmore » convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite-resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ∼20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, such as stellar masses and metallicities. Yet other properties of model galaxies, for example, their H i masses, are recovered in the weakly converged runs only within a factor of 2.« less

Hierarchical Approach to 'Atomistic' 3-D MOSFET Simulation

NASA Technical Reports Server (NTRS)

Asenov, Asen; Brown, Andrew R.; Davies, John H.; Saini, Subhash

1999-01-01

We present a hierarchical approach to the 'atomistic' simulation of aggressively scaled sub-0.1 micron MOSFET's. These devices are so small that their characteristics depend on the precise location of dopant atoms within them, not just on their average density. A full-scale three-dimensional drift-diffusion atomistic simulation approach is first described and used to verify more economical, but restricted, options. To reduce processor time and memory requirements at high drain voltage, we have developed a self-consistent option based on a solution of the current continuity equation restricted to a thin slab of the channel. This is coupled to the solution of the Poisson equation in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison to the full self-consistent solution. At low drain voltage, a single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. In this case, the current is calculated by solving the current continuity equation in a drift approximation only, also in a thin slab containing the MOSFET channel. The regions of applicability for the different components of this hierarchical approach are illustrated in example simulations covering the random dopant-induced threshold voltage fluctuations, threshold voltage lowering, threshold voltage asymmetry, and drain current fluctuations.

Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules

PubMed Central

2014-01-01

Background Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. Results We found that the inclusion of the long-range electrostatic correction increased the accuracy of both the protein-protein interaction profiles and the protein diffusion coefficients at low ionic strength. Conclusions An advantage of this method is the low additional computational cost required to treat long-range electrostatic interactions in large biomacromolecular systems. Moreover, the implementation described here for BD simulations of protein solutions can also be applied in implicit solvent molecular dynamics simulations that make use of gridded interaction potentials. PMID:25045516

XMDS2: Fast, scalable simulation of coupled stochastic partial differential equations

NASA Astrophysics Data System (ADS)

Dennis, Graham R.; Hope, Joseph J.; Johnsson, Mattias T.

2013-01-01

XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The equations are described in a high-level XML-based script, and the package generates low-level optionally parallelised C++ code for the efficient solution of those equations. It combines the advantages of high-level simulations, namely fast and low-error development, with the speed, portability and scalability of hand-written code. XMDS2 is a complete redesign of the XMDS package, and features support for a much wider problem space while also producing faster code. Program summaryProgram title: XMDS2 Catalogue identifier: AENK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 2 No. of lines in distributed program, including test data, etc.: 872490 No. of bytes in distributed program, including test data, etc.: 45522370 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer with a Unix-like system, a C++ compiler and Python. Operating system: Any Unix-like system; developed under Mac OS X and GNU/Linux. RAM: Problem dependent (roughly 50 bytes per grid point) Classification: 4.3, 6.5. External routines: The external libraries required are problem-dependent. Uses FFTW3 Fourier transforms (used only for FFT-based spectral methods), dSFMT random number generation (used only for stochastic problems), MPI message-passing interface (used only for distributed problems), HDF5, GNU Scientific Library (used only for Bessel-based spectral methods) and a BLAS implementation (used only for non-FFT-based spectral methods). Nature of problem: General coupled initial-value stochastic partial differential equations. Solution method: Spectral method with method-of-lines integration Running time: Determined by the size of the problem

Simulation of solute transport across low-permeability barrier walls

USGS Publications Warehouse

Harte, P.T.; Konikow, Leonard F.; Hornberger, G.Z.

2006-01-01

Low-permeability, non-reactive barrier walls are often used to contain contaminants in an aquifer. Rates of solute transport through such barriers are typically many orders of magnitude slower than rates through the aquifer. Nevertheless, the success of remedial actions may be sensitive to these low rates of transport. Two numerical simulation methods for representing low-permeability barriers in a finite-difference groundwater-flow and transport model were tested. In the first method, the hydraulic properties of the barrier were represented directly on grid cells and in the second method, the intercell hydraulic-conductance values were adjusted to approximate the reduction in horizontal flow, allowing use of a coarser and computationally efficient grid. The alternative methods were tested and evaluated on the basis of hypothetical test problems and a field case involving tetrachloroethylene (PCE) contamination at a Superfund site in New Hampshire. For all cases, advective transport across the barrier was negligible, but preexisting numerical approaches to calculate dispersion yielded dispersive fluxes that were greater than expected. A transport model (MODFLOW-GWT) was modified to (1) allow different dispersive and diffusive properties to be assigned to the barrier than the adjacent aquifer and (2) more accurately calculate dispersion from concentration gradients and solute fluxes near barriers. The new approach yields reasonable and accurate concentrations for the test cases. ?? 2006.

Numerical Modeling of Solidification in Space With MEPHISTO-4. Part 2

NASA Technical Reports Server (NTRS)

Simpson, James E.; Yoa, Minwu; deGroh, Henry C., III; Garimella, V. Suresh

1998-01-01

A pre-flight analysis of the directional solidification of BiSn with MEPHISTO-4 is presented. Simplified Bridgman growth under microgravity conditions is simulated using a two dimensional finite element model. This numerical model is a single domain, pseudo-steady state model, and includes the effects of both thermal and solutal convection. The results show that for all orientations of the applied steady state gravity vector, of magnitude 1 micro-g, the directional solidification process remains diffusion controlled. The maximum convective velocity was found to be 4.424 x 10(exp -5) cm/s for the horizontal Bridgman growth configuration. This value is an order of magnitude lower than the growth velocity. The maximum and minimum values or solute concentration in the liquid at the crystal-melt interface were 13.867 at.% and 13.722 at.%, respectively. This gives a radial segregation value of xi = 1.046% at the interface. A secondary objective of this work was to compare the results obtained to those that consider thermal convection only (no solutal convection). It was found that the convective flow patterns in simulations which included solutal convection were significantly different from those which ignored solutal convection. The level of radial segregation predicted by the current simulations is an order of magnitude lower than that found in simulations which ignore solutal convection. The final aim was to investigate the effect of g-jitter on the crystal growth process. A simulation was performed to calculate the system response to a 1 second, 100 micro-g gravity impulse acting normal to the direction of growth. This pulse is consistent with that induced by Orbiter thruster firings. The results obtained indicate that such a gravity pulse causes an increase in the level of radial solute segregation at the interface from the steady state values. The maximum value of solute concentration in the liquid was found to be 13.888 at.%, the minimum value calculated was 13.706 at.%, yielding a radial segregation value of xi = 1.31% at the interface. These values occurred 126 seconds after the pulse terminated. Thus it is anticipated that the process will remain diffusion controlled even when subjected to such g-jitter.

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.

CFD Code Validation of Wall Heat Fluxes for a G02/GH2 Single Element Combustor

NASA Technical Reports Server (NTRS)

Lin, Jeff; West, Jeff S.; Williams, Robert W.; Tucker, P. Kevin

2005-01-01

This paper puts forth the case for the need for improved injector design tools to meet NASA s Vision for Space Exploration goals. Requirements for this improved tool are outlined and discussed. The potential for Computational Fluid Dynamics (CFD) to meet these requirements is noted along with its current shortcomings, especially relative to demonstrated solution accuracy. The concept of verification and validation is introduced as the primary process for building and quantifying the confidence necessary for CFD to be useful as an injector design tool. The verification and validation process is considered in the context of the Marshall Space Flight Center (MSFC) Combustion Devices CFD Simulation Capability Roadmap via the Simulation Readiness Level (SRL) concept. The portion of the validation process which demonstrates the ability of a CFD code to simulate heat fluxes to a rocket engine combustor wall is the focus of the current effort. The FDNS and Loci-CHEM codes are used to simulate a shear coaxial single element G02/GH2 injector experiment. The experiment was conducted a t a chamber pressure of 750 psia using hot propellants from preburners. A measured wall temperature profile is used as a boundary condition to facilitate the calculations. Converged solutions, obtained from both codes by using wall functions with the K-E turbulence model and integrating to the wall using Mentor s baseline turbulence model, are compared to the experimental data. The initial solutions from both codes revealed significant issues with the wall function implementation associated with the recirculation zone between the shear coaxial jet and the chamber wall. The FDNS solution with a corrected implementation shows marked improvement in overall character and level of comparison to the data. With the FDNS code, integrating to the wall with Mentor s baseline turbulence model actually produce a degraded solution when compared to the wall function solution with the K--E model. The Loci-CHEM solution, produced by integrating to the wall with Mentor s baseline turbulence model, matches both the heat flux rise rate in the near injector region and the peak heat flux level very well. However, it moderately over predicts the heat fluxes downstream of the reattachment point. The Loci-CHEM solution achieved by integrating to the wall with Mentor s baseline turbulence model was clearly superior to the other solutions produced in this effort.

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.

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.

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.

Impact of transient stream flow on water exchange and reactions in the hyporheic zone of an in-stream gravel bar

NASA Astrophysics Data System (ADS)

Trauth, Nico; Schmidt, Christian; Fleckenstein, Jan H.

2015-04-01

Groundwater-surface water exchange is an important process that can facilitate the degradation of critical substances like nitrogen-species and contaminants, supporting a healthy status of the aquatic ecosystem. In our study, we simulate water exchange, solute transport and reactions within a natural in-stream gravel bar using a coupled surface and subsurface numerical model. Stream water flow is simulated by computational fluid dynamics software that provides hydraulic head distributions at the streambed, which are used as an upper boundary condition for a groundwater model. In the groundwater model water exchange, solute transport, aerobic respiration and denitrification in the subsurface are simulated. Ambient groundwater flow is introduced by lateral upstream and downstream hydraulic head boundaries that generate neutral, losing or gaining stream conditions. Stream water transports dissolved oxygen, organic carbon (as the dominant electron donor) and nitrate into the subsurface, whereas an additional nitrate source exists in the ambient groundwater. Scenarios of stream flow events varying in duration and stream stage are simulated and compared with steady state scenarios with respect to water fluxes, residence times and the solute turn-over rates. Results show, that water exchange and solute turn-over rates highly depend on the interplay between event characteristics and ambient groundwater levels. For scenarios, where the stream flow event shifts the hydraulic system to a net-neutral hydraulic gradient between the average stream stage and the ambient groundwater level (minimal exchange between ground- and surface water), solute consumption is higher, compared to the steady losing or gaining case. In contrast, events that induce strong losing conditions lead to a lower potential of solute consumption.

Quadrant CFD Analysis of a Mixer-Ejector Nozzle for HSCT Applications

NASA Technical Reports Server (NTRS)

Yoder, Dennis A.; Georgiadis, Nicholas J.; Wolter, John D.

2005-01-01

This study investigates the sidewall effect on flow within the mixing duct downstream of a lobed mixer-ejector nozzle. Simulations which model only one half-chute width of the ejector array are compared with those which model one complete quadrant of the nozzle geometry and with available experimental data. These solutions demonstrate the applicability of the half-chute technique to model the flowfield far away from the sidewall and the necessity of a full-quadrant simulation to predict the formation of a low-energy flow region near the sidewall. The quadrant solutions are further examined to determine the cause of this low-energy region, which reduces the amount of mixing and lowers the thrust of the nozzle. Grid resolution and different grid topologies are also examined. Finally, an assessment of the half-chute and quadrant approaches is made to determine the ability of these simulations to provide qualitative and/or quantitative predictions for this type of complex flowfield.

Sedimentary Geothermal Feasibility Study: October 2016

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

Augustine, Chad; Zerpa, Luis

The objective of this project is to analyze the feasibility of commercial geothermal projects using numerical reservoir simulation, considering a sedimentary reservoir with low permeability that requires productivity enhancement. A commercial thermal reservoir simulator (STARS, from Computer Modeling Group, CMG) is used in this work for numerical modeling. In the first stage of this project (FY14), a hypothetical numerical reservoir model was developed, and validated against an analytical solution. The following model parameters were considered to obtain an acceptable match between the numerical and analytical solutions: grid block size, time step and reservoir areal dimensions; the latter related to boundarymore » effects on the numerical solution. Systematic model runs showed that insufficient grid sizing generates numerical dispersion that causes the numerical model to underestimate the thermal breakthrough time compared to the analytic model. As grid sizing is decreased, the model results converge on a solution. Likewise, insufficient reservoir model area introduces boundary effects in the numerical solution that cause the model results to differ from the analytical solution.« less

Low-frequency vibrational properties of lysozyme in sugar aqueous solutions: A Raman scattering and molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Lerbret, A.; Affouard, F.; Bordat, P.; Hédoux, A.; Guinet, Y.; Descamps, M.

2009-12-01

The low-frequency (ω <400 cm-1) vibrational properties of lysozyme in aqueous solutions of three well-known protecting sugars, namely, trehalose, maltose, and sucrose, have been investigated by means of complementary Raman scattering experiments and molecular dynamics simulations. The comparison of the Raman susceptibility χ″(ω) of lysozyme/water and lysozyme/sugar/water solutions at a concentration of 40 wt % with the χ″ of dry lysozyme suggests that the protein dynamics mostly appears in the broad peak around 60-80 cm-1 that reflects the vibrations experienced by atoms within the cage formed by their neighbors, whereas the broad shoulder around 170 cm-1 mainly stems from the intermolecular O-H⋯O stretching vibrations of water. The addition of sugars essentially induces a significant high frequency shift and intensity reduction of this band that reveal a slowing down of water dynamics and a distortion of the tetrahedral hydrogen bond network of water, respectively. Furthermore, the lysozyme vibrational densities of states (VDOS) have been determined from simulations of lysozyme in 37-60 wt % disaccharide aqueous solutions. They exhibit an additional broad peak around 290 cm-1, in line with the VDOS of globular proteins obtained in neutron scattering experiments. The influence of sugars on the computed VDOS mostly appears on the first peak as a slight high-frequency shift and intensity reduction in the low-frequency range (ω <50 cm-1), which increase with the sugar concentration and with the exposition of protein residues to the solvent. These results suggest that sugars stiffen the environment experienced by lysozyme atoms, thereby counteracting the softening of protein vibrational modes upon denaturation, observed at high temperature in the Raman susceptibility of the lysozyme/water solution and in the computed VDOS of unfolded lysozyme in water. Finally, the Raman susceptibility of sugar/water solutions and the calculated VDOS of water in the different lysozyme solutions confirm that sugars induce a significant strengthening of the hydrogen bond network of water that may stabilize proteins at high temperatures.

Modelling the growth of triglycine sulphate crystals in Spacelab 3

NASA Technical Reports Server (NTRS)

Yoo, Hak-Do; Wilcox, William R.; Lal, Ravindra; Trolinger, James D.

1988-01-01

Two triglycine sulphate crystals were grown from an aqueous solution in Spacelab 3 aboard a Space Shuttle. Using a diffusion coefficient of 0.00002 sq cm/s, a computerized simulation gave reasonable agreement between experimental and theoretical crystal sizes and interferometric lines in the solution near the growing crystal. This diffusion coefficient is larger than most measured values, possibly due to fluctuating accelerations on the order of .001 g (Earth's gravity). The average acceleration was estimated to be less than .000001 g. At this level, buoyancy driven convection is predicted to add approx. 20 percent to the steady state growth rate. Only very slight distortion of the interferometric lines was observed at the end of a 33 hr run. It is suggested that the time to reach steady state convective transport may be inversely proportional to g at low g, so that the full effect of convection was not realized in these experiments.

Assessment of a hybrid finite element and finite volume code for turbulent incompressible flows

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

Xia, Yidong, E-mail: yidong.xia@inl.gov; Wang, Chuanjin; Luo, Hong

Hydra-TH is a hybrid finite-element/finite-volume incompressible/low-Mach flow simulation code based on the Hydra multiphysics toolkit being developed and used for thermal-hydraulics applications. In the present work, a suite of verification and validation (V&V) test problems for Hydra-TH was defined to meet the design requirements of the Consortium for Advanced Simulation of Light Water Reactors (CASL). The intent for this test problem suite is to provide baseline comparison data that demonstrates the performance of the Hydra-TH solution methods. The simulation problems vary in complexity from laminar to turbulent flows. A set of RANS and LES turbulence models were used in themore » simulation of four classical test problems. Numerical results obtained by Hydra-TH agreed well with either the available analytical solution or experimental data, indicating the verified and validated implementation of these turbulence models in Hydra-TH. Where possible, some form of solution verification has been attempted to identify sensitivities in the solution methods, and suggest best practices when using the Hydra-TH code. -- Highlights: •We performed a comprehensive study to verify and validate the turbulence models in Hydra-TH. •Hydra-TH delivers 2nd-order grid convergence for the incompressible Navier–Stokes equations. •Hydra-TH can accurately simulate the laminar boundary layers. •Hydra-TH can accurately simulate the turbulent boundary layers with RANS turbulence models. •Hydra-TH delivers high-fidelity LES capability for simulating turbulent flows in confined space.« less

Optimization as a Tool for Consistency Maintenance in Multi-Resolution Simulation

NASA Technical Reports Server (NTRS)

Drewry, Darren T; Reynolds, Jr , Paul F; Emanuel, William R

2006-01-01

The need for new approaches to the consistent simulation of related phenomena at multiple levels of resolution is great. While many fields of application would benefit from a complete and approachable solution to this problem, such solutions have proven extremely difficult. We present a multi-resolution simulation methodology that uses numerical optimization as a tool for maintaining external consistency between models of the same phenomena operating at different levels of temporal and/or spatial resolution. Our approach follows from previous work in the disparate fields of inverse modeling and spacetime constraint-based animation. As a case study, our methodology is applied to two environmental models of forest canopy processes that make overlapping predictions under unique sets of operating assumptions, and which execute at different temporal resolutions. Experimental results are presented and future directions are addressed.

Designing of a fluoride selective receptor through molecular orbital engineering

NASA Astrophysics Data System (ADS)

Mishra, Rakesh K.; Kumar, Virendra; Diwan, Uzra; Upadhyay, K. K.; Roy Chowdhury, P. K.

2012-11-01

The stepwise substitution of appropriate groups over the 3-[(2,4-dinitro-phenyl)-hydrazono]-butyric acid ethyl ester (R3) lead receptor R1 which showed selectivity towards fluoride in DMSO. The UV-vis and 1H NMR titration studies revealed the details of the binding between receptor R1 and fluoride. The receptor R1 also recognized fluoride in a toothpaste solution to as low as 50 ppm. The theoretical simulations of recognition event at Density Functional Theory (DFT) level using B3LYP/6-31G** basis set and polarizable continuum model (PCM) approach lead a semi-quantitative match with the experimental results.

Characterization of photomultiplier tubes with a realistic model through GPU-boosted simulation

NASA Astrophysics Data System (ADS)

Anthony, M.; Aprile, E.; Grandi, L.; Lin, Q.; Saldanha, R.

2018-02-01

The accurate characterization of a photomultiplier tube (PMT) is crucial in a wide-variety of applications. However, current methods do not give fully accurate representations of the response of a PMT, especially at very low light levels. In this work, we present a new and more realistic model of the response of a PMT, called the cascade model, and use it to characterize two different PMTs at various voltages and light levels. The cascade model is shown to outperform the more common Gaussian model in almost all circumstances and to agree well with a newly introduced model independent approach. The technical and computational challenges of this model are also presented along with the employed solution of developing a robust GPU-based analysis framework for this and other non-analytical models.

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.

Responsive Copolymers for Enhanced Petroleum Recovery

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

McCormick, C.; Hester, R.

The objectives of this work was to: synthesize responsive copolymer systems; characterize molecular structure and solution behavior; measure rheological properties of aqueous fluids in fixed geometry flow profiles; and to tailor final polymer compositions for in situ rheology control under simulated conditions. This report focuses on the synthesis and characterization of novel stimuli responsive copolymers, the investigation of dilute polymer solutions in extensional flow and the design of a rheometer capable of measuring very dilute aqueous polymer solutions at low torque.

Approximate analytic expression for the Skyrmions crystal

NASA Astrophysics Data System (ADS)

Grandi, Nicolás; Sturla, Mauricio

2018-01-01

We find approximate solutions for the two-dimensional nonlinear Σ-model with Dzyalioshinkii-Moriya term, representing magnetic Skyrmions. They are built in an analytic form, by pasting different approximate solutions found in different regions of space. We verify that our construction reproduces the phenomenology known from numerical solutions and Monte Carlo simulations, giving rise to a Skyrmion lattice at an intermediate range of magnetic field, flanked by spiral and spin-polarized phases for low and high magnetic fields, respectively.

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 Pacific northwestwards to the western/central equatorial Pacific as increasing the low-level cloud cover does.

Fluidized bed steam reformed mineral waste form performance testing to support Hanford Supplemental Low Activity Waste Immobilization Technology Selection

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

Jantzen, C. M.; Pierce, E. M.; Bannochie, C. J.

This report describes the benchscale testing with simulant and radioactive Hanford Tank Blends, mineral product characterization and testing, and monolith testing and characterization. These projects were funded by DOE EM-31 Technology Development & Deployment (TDD) Program Technical Task Plan WP-5.2.1-2010-001 and are entitled “Fluidized Bed Steam Reformer Low-Level Waste Form Qualification”, Inter-Entity Work Order (IEWO) M0SRV00054 with Washington River Protection Solutions (WRPS) entitled “Fluidized Bed Steam Reforming Treatability Studies Using Savannah River Site (SRS) Low Activity Waste and Hanford Low Activity Waste Tank Samples”, and IEWO M0SRV00080, “Fluidized Bed Steam Reforming Waste Form Qualification Testing Using SRS Low Activity Wastemore » and Hanford Low Activity Waste Tank Samples”. This was a multi-organizational program that included Savannah River National Laboratory (SRNL), THOR® Treatment Technologies (TTT), Pacific Northwest National Laboratory (PNNL), Oak Ridge National Laboratory (ORNL), Office of River Protection (ORP), and Washington River Protection Solutions (WRPS). The SRNL testing of the non-radioactive pilot-scale Fluidized Bed Steam Reformer (FBSR) products made by TTT, subsequent SRNL monolith formulation and testing and studies of these products, and SRNL Waste Treatment Plant Secondary Waste (WTP-SW) radioactive campaign were funded by DOE Advanced Remediation Technologies (ART) Phase 2 Project in connection with a Work-For-Others (WFO) between SRNL and TTT.« less

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.

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.

Real-time synthetic vision cockpit display for general aviation

NASA Astrophysics Data System (ADS)

Hansen, Andrew J.; Smith, W. Garth; Rybacki, Richard M.

1999-07-01

Low cost, high performance graphics solutions based on PC hardware platforms are now capable of rendering synthetic vision of a pilot's out-the-window view during all phases of flight. When coupled to a GPS navigation payload the virtual image can be fully correlated to the physical world. In particular, differential GPS services such as the Wide Area Augmentation System WAAS will provide all aviation users with highly accurate 3D navigation. As well, short baseline GPS attitude systems are becoming a viable and inexpensive solution. A glass cockpit display rendering geographically specific imagery draped terrain in real-time can be coupled with high accuracy (7m 95% positioning, sub degree pointing), high integrity (99.99999% position error bound) differential GPS navigation/attitude solutions to provide both situational awareness and 3D guidance to (auto) pilots throughout en route, terminal area, and precision approach phases of flight. This paper describes the technical issues addressed when coupling GPS and glass cockpit displays including the navigation/display interface, real-time 60 Hz rendering of terrain with multiple levels of detail under demand paging, and construction of verified terrain databases draped with geographically specific satellite imagery. Further, on-board recordings of the navigation solution and the cockpit display provide a replay facility for post-flight simulation based on live landings as well as synchronized multiple display channels with different views from the same flight. PC-based solutions which integrate GPS navigation and attitude determination with 3D visualization provide the aviation community, and general aviation in particular, with low cost high performance guidance and situational awareness in all phases of flight.

Verification of cardiac mechanics software: benchmark problems and solutions for testing active and passive material behaviour.

PubMed

Land, Sander; Gurev, Viatcheslav; Arens, Sander; Augustin, Christoph M; Baron, Lukas; Blake, Robert; Bradley, Chris; Castro, Sebastian; Crozier, Andrew; Favino, Marco; Fastl, Thomas E; Fritz, Thomas; Gao, Hao; Gizzi, Alessio; Griffith, Boyce E; Hurtado, Daniel E; Krause, Rolf; Luo, Xiaoyu; Nash, Martyn P; Pezzuto, Simone; Plank, Gernot; Rossi, Simone; Ruprecht, Daniel; Seemann, Gunnar; Smith, Nicolas P; Sundnes, Joakim; Rice, J Jeremy; Trayanova, Natalia; Wang, Dafang; Jenny Wang, Zhinuo; Niederer, Steven A

2015-12-08

Models of cardiac mechanics are increasingly used to investigate cardiac physiology. These models are characterized by a high level of complexity, including the particular anisotropic material properties of biological tissue and the actively contracting material. A large number of independent simulation codes have been developed, but a consistent way of verifying the accuracy and replicability of simulations is lacking. To aid in the verification of current and future cardiac mechanics solvers, this study provides three benchmark problems for cardiac mechanics. These benchmark problems test the ability to accurately simulate pressure-type forces that depend on the deformed objects geometry, anisotropic and spatially varying material properties similar to those seen in the left ventricle and active contractile forces. The benchmark was solved by 11 different groups to generate consensus solutions, with typical differences in higher-resolution solutions at approximately 0.5%, and consistent results between linear, quadratic and cubic finite elements as well as different approaches to simulating incompressible materials. Online tools and solutions are made available to allow these tests to be effectively used in verification of future cardiac mechanics software.

Environmental Planning in Jonah's Basin: A Simulation Game and Experimental Analysis.

ERIC Educational Resources Information Center

Horsley, Doyne

1982-01-01

Described is a successfully field tested simulation which will help high school or college level students become familiar with flood hazards. Students assume the roles of members of the Jonah's Basin planning commission and plan solutions to the area's flood problems. (RM)

Electrochemical probing of high-level radioactive waste tanks containing washed sludge and precipitates

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

Bickford, D.F.; Congdon, J.W.; Oblath, S.B.

1987-01-01

At the U.S. Department of Energy's Savannah River Plant, corrosion of carbon steel storage tanks containing alkaline, high-level radioactive waste is controlled by specification of limits on waste composition and temperature. Processes for the preparation of waste for final disposal will result in waste with low corrosion inhibitor concentrations and, in some cases, high aromatic organic concentrations, neither of which are characteristic of previous operations. Laboratory tests, conducted to determine minimum corrosion inhibitor levels indicated pitting of carbon steel near the waterline for proposed storage conditions. In situ electrochemical measurements of full-scale radioactive process demonstrations have been conducted to assessmore » the validity of laboratory tests. Probes included pH, Eh (potential relative to a standard hydrogen electrode), tank potential, and alloy coupons. In situ results are compared to those of the laboratory tests, with particular regard given to simulated solution composition.« less

Supermodeling With A Global Atmospheric Model

NASA Astrophysics Data System (ADS)

Wiegerinck, Wim; Burgers, Willem; Selten, Frank

2013-04-01

In weather and climate prediction studies it often turns out to be the case that the multi-model ensemble mean prediction has the best prediction skill scores. One possible explanation is that the major part of the model error is random and is averaged out in the ensemble mean. In the standard multi-model ensemble approach, the models are integrated in time independently and the predicted states are combined a posteriori. Recently an alternative ensemble prediction approach has been proposed in which the models exchange information during the simulation and synchronize on a common solution that is closer to the truth than any of the individual model solutions in the standard multi-model ensemble approach or a weighted average of these. This approach is called the super modeling approach (SUMO). The potential of the SUMO approach has been demonstrated in the context of simple, low-order, chaotic dynamical systems. The information exchange takes the form of linear nudging terms in the dynamical equations that nudge the solution of each model to the solution of all other models in the ensemble. With a suitable choice of the connection strengths the models synchronize on a common solution that is indeed closer to the true system than any of the individual model solutions without nudging. This approach is called connected SUMO. An alternative approach is to integrate a weighted averaged model, weighted SUMO. At each time step all models in the ensemble calculate the tendency, these tendencies are weighted averaged and the state is integrated one time step into the future with this weighted averaged tendency. It was shown that in case the connected SUMO synchronizes perfectly, the connected SUMO follows the weighted averaged trajectory and both approaches yield the same solution. In this study we pioneer both approaches in the context of a global, quasi-geostrophic, three-level atmosphere model that is capable of simulating quite realistically the extra-tropical circulation in the Northern Hemisphere winter.

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

NASA Technical Reports Server (NTRS)

Wang, Yansen; Tao, W.-K.; Lau, K.-M.; Wetzel, Peter J.

2004-01-01

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated by coupling a mesoscale atmospheric model (MM5) and a detailed, land surface model, PLACE (the Parameterization for Land-Atmosphere-Cloud Exchange). The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The control simulation with the PLACE land surface model and variable sea surface temperature captured the basic signatures of the monsoon onset processes and associated rainfall statistics. Sensitivity tests indicated that simulations were sigmficantly improved by including the PLACE land surface model. The mechanism by which the land surface processes affect the moisture transport and the convection during the onset of the southeast Asian monsoon were analyzed. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation: the southwest low-level flow over the Indo-china peninsula and the northern, cold frontal intrusion from southern China. The surface sensible and latent heat fluxes modified the low-level temperature distribution and gradient, and therefore the low-level wind due to the thermal wind effect. The more realistic forcing of the sensible and latent heat fluxes from the detailed, land surface model improved the low-level wind simulation apd associated moisture transport and convection.

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

NASA Technical Reports Server (NTRS)

Wang, Yansen; Tao, W.-K.; Lau, K.-M.; Wetzel, Peter J.

2004-01-01

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated by coupling a mesoscale atmospheric model (MM5) and a detailed, land surface model, PLACE (the Parameterization for Land-Atmosphere-Cloud Exchange). The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The control simulation with the PLACE land surface model and variable sea surface temperature captured the basic signatures of the monsoon onset processes and associated rainfall statistics. Sensitivity tests indicated that simulations were significantly improved by including the PLACE land surface model. The mechanism by which the land surface processes affect the moisture transport and the convection during the onset of the southeast Asian monsoon were analyzed. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation: the southwest low-level flow over the Indo-China peninsula and the northern, cold frontal intrusion from southern China. The surface sensible and latent heat fluxes modified the low-level temperature distribution and merit, and therefore the low-level wind due to the thermal wind effect. The more realistic forcing of the sensible and latent heat fluxes from the detailed, land surface model improved the low-level wind simulation and associated moisture transport and convection.

Multiagent intelligent systems

NASA Astrophysics Data System (ADS)

Krause, Lee S.; Dean, Christopher; Lehman, Lynn A.

2003-09-01

This paper will discuss a simulation approach based upon a family of agent-based models. As the demands placed upon simulation technology by such applications as Effects Based Operations (EBO), evaluations of indicators and warnings surrounding homeland defense and commercial demands such financial risk management current single thread based simulations will continue to show serious deficiencies. The types of "what if" analysis required to support these types of applications, demand rapidly re-configurable approaches capable of aggregating large models incorporating multiple viewpoints. The use of agent technology promises to provide a broad spectrum of models incorporating differing viewpoints through a synthesis of a collection of models. Each model would provide estimates to the overall scenario based upon their particular measure or aspect. An agent framework, denoted as the "family" would provide a common ontology in support of differing aspects of the scenario. This approach permits the future of modeling to change from viewing the problem as a single thread simulation, to take into account multiple viewpoints from different models. Even as models are updated or replaced the agent approach permits rapid inclusion in new or modified simulations. In this approach a variety of low and high-resolution information and its synthesis requires a family of models. Each agent "publishes" its support for a given measure and each model provides their own estimates on the scenario based upon their particular measure or aspect. If more than one agent provides the same measure (e.g. cognitive) then the results from these agents are combined to form an aggregate measure response. The objective would be to inform and help calibrate a qualitative model, rather than merely to present highly aggregated statistical information. As each result is processed, the next action can then be determined. This is done by a top-level decision system that communicates to the family at the ontology level without any specific understanding of the processes (or model) behind each agent. The increasingly complex demands upon simulation for the necessity to incorporate the breadth and depth of influencing factors makes a family of agent based models a promising solution. This paper will discuss that solution with syntax and semantics necessary to support the approach.

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.

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.

Extracting and shaping the light of OLED devices

NASA Astrophysics Data System (ADS)

Riedel, Daniel; Dlugosch, Julian; Wehlus, Thomas; Brabec, Christoph

2015-09-01

Before the market entry of organic light emitting diodes (OLEDs) into the field of general illumination can occur, limitations in lifetime, luminous efficacy and cost must be overcome. Additional requirements for OLEDs used for general illumination may be imposed by workplace glare reduction requirements, which demand limited luminance for high viewing angles. These requirements contrast with the typical lambertian emission characteristics of OLEDs, which result in the same luminance levels for all emission angles. As a consequence, without additional measures glare reduction could limit the maximum possible luminance of lambertian OLEDs to relatively low levels. However, high luminance levels are still desirable in order to obtain high light output. We are presenting solutions to overcome this dilemma. Therefore this work is focused on light-shaping structures for OLEDs with an internal light extraction layer. Simulations of beam-shaping structures and shapes are presented, followed by experimental measurements to verify the simulations of the most promising structures. An investigation of the loss channels has been carried out and the overall optical system efficiency was evaluated for all structures. The most promising light shaping structures achieve system efficiencies up to 80%. Finally, a general illumination application scenario has been simulated. The number of OLEDs needed to illuminate an office room has been deduced from this scenario. By using light-shaping structures for OLEDs, the number of OLEDs needed to reach the mandatory illuminance level for a workplace environment can be reduced to one third compared to lambertian OLEDs.

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-137 with POREX{reg_sign} CST cartridge out performed the 3M-designed CST cartridges. The POREX{reg_sign} CST cartridge, with a Cs-137 instantaneous decontamination factor of 55 and a Cs-137 removal efficiency of 98% does meet the Cs-137 decontamination goals in the low salt simulant liquor. The Cs-137 removal with 3M-designed CST cartridge produced a decontamination factor of 2 or 49% removal efficiency. The Cs-137 performance graph for the 3M-designed CST cartridge showed an early cessation in the uptake of cesium-137. This behavior was not observed with the POREX{reg_sign} CST cartridges. No Cs-137 uptake tests were performed with the POREX{reg_sign} CST cartridges at high salt simulant conditions. The 3M-designed CST cartridges, with an instantaneous Cs-137 decontamination factor of less than 3 and a Cs-137 removal efficiency of less than 50% failed to meet the Cs-137 decontamination goals in both the low and high salt simulant liquors. This poor performance in the uptake of Cs-137 by the 3M CST cartridges may be attributed to fabrication flaws for the 3M-designed CST cartridges. The reduced number of CST membrane wraps per cartridge during the cartridge design phase, from 3-whole wraps to about 1.5, may have contributed to Cs-137 laden simulant channeling/by-pass which led to the poor performance in terms of Cs-137 sorption characteristics for the 3M designed CST cartridges. The grinding of CST ion exchange materials, to reduce the particle size distribution and thus enhance their easy incorporation into the filter membranes and the co-sintering of MST with polyethylene particles, did not adversely affect the sorption kinetics of both CST and MST in the uptake of Cs-137 and Sr-85, respectively. In general, the POREX{reg_sign} based cartridges showed more resistance to simulant flow through the filter cartridges as evidenced by higher pressure differences across the cartridges. Based on these findings they conclude that incorporating MST and CST sorbents into filter membranes represent a promising method for the semi-continuous removal of radioisotopes of strontium and cesium from waste solutions.« less

Modeling laser velocimeter signals as triply stochastic Poisson processes

NASA Technical Reports Server (NTRS)

Mayo, W. T., Jr.

1976-01-01

Previous models of laser Doppler velocimeter (LDV) systems have not adequately described dual-scatter signals in a manner useful for analysis and simulation of low-level photon-limited signals. At low photon rates, an LDV signal at the output of a photomultiplier tube is a compound nonhomogeneous filtered Poisson process, whose intensity function is another (slower) Poisson process with the nonstationary rate and frequency parameters controlled by a random flow (slowest) process. In the present paper, generalized Poisson shot noise models are developed for low-level LDV signals. Theoretical results useful in detection error analysis and simulation are presented, along with measurements of burst amplitude statistics. Computer generated simulations illustrate the difference between Gaussian and Poisson models of low-level signals.

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.

A Case Study of Controlling Crossover in a Selection Hyper-heuristic Framework Using the Multidimensional Knapsack Problem.

PubMed

Drake, John H; Özcan, Ender; Burke, Edmund K

2016-01-01

Hyper-heuristics are high-level methodologies for solving complex problems that operate on a search space of heuristics. In a selection hyper-heuristic framework, a heuristic is chosen from an existing set of low-level heuristics and applied to the current solution to produce a new solution at each point in the search. The use of crossover low-level heuristics is possible in an increasing number of general-purpose hyper-heuristic tools such as HyFlex and Hyperion. However, little work has been undertaken to assess how best to utilise it. Since a single-point search hyper-heuristic operates on a single candidate solution, and two candidate solutions are required for crossover, a mechanism is required to control the choice of the other solution. The frameworks we propose maintain a list of potential solutions for use in crossover. We investigate the use of such lists at two conceptual levels. First, crossover is controlled at the hyper-heuristic level where no problem-specific information is required. Second, it is controlled at the problem domain level where problem-specific information is used to produce good-quality solutions to use in crossover. A number of selection hyper-heuristics are compared using these frameworks over three benchmark libraries with varying properties for an NP-hard optimisation problem: the multidimensional 0-1 knapsack problem. It is shown that allowing crossover to be managed at the domain level outperforms managing crossover at the hyper-heuristic level in this problem domain.

Numerical Simulations of Laminar Air-Water Flow of a Non-linear Progressive Wave at Low Wind Speed

NASA Astrophysics Data System (ADS)

Wen, X.; Mobbs, S.

2014-03-01

A numerical simulation for two-dimensional laminar air-water flow of a non-linear progressive water wave with large steepness is performed when the background wind speed varies from zero to the wave phase speed. It is revealed that in the water the difference between the analytical solution of potential flow and numerical solution of viscous flow is very small, indicating that both solutions of the potential flow and viscous flow describe the water wave very accurately. In the air the solutions of potential and viscous flows are very different due to the effects of viscosity. The velocity distribution in the airflow is strongly influenced by the background wind speed and it is found that three wind speeds, , (the maximum orbital velocity of a water wave), and (the wave phase speed), are important in distinguishing different features of the flow patterns.

Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Waseda, O.; Goldenstein, H.; Silva, G. F. B. Lenz e.; Neiva, A.; Chantrenne, P.; Morthomas, J.; Perez, M.; Becquart, C. S.; Veiga, R. G. A.

2017-10-01

The thermal stability of nanocrystalline Ni due to small additions of Mo or W (up to 1 at%) was investigated in computer simulations by means of a combined Monte Carlo (MC)/molecular dynamics (MD) two-steps approach. In the first step, energy-biased on-lattice MC revealed segregation of the alloying elements to grain boundaries. However, the condition for the thermodynamic stability of these nanocrystalline Ni alloys (zero grain boundary energy) was not fulfilled. Subsequently, MD simulations were carried out for up to 0.5 μs at 1000 K. At this temperature, grain growth was hindered for minimum global concentrations of 0.5 at% W and 0.7 at% Mo, thus preserving most of the nanocrystalline structure. This is in clear contrast to a pure Ni model system, for which the transformation into a monocrystal was observed in MD simulations within 0.2 μs at the same temperature. These results suggest that grain boundary segregation of low-soluble alloying elements in low-alloyed systems can produce high-temperature metastable nanocrystalline materials. MD simulations carried out at 1200 K for 1 at% Mo/W showed significant grain boundary migration accompanied by some degree of solute diffusion, thus providing additional evidence that solute drag mostly contributed to the nanostructure stability observed at lower temperature.

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.

A Simulated Peer-Assessment Approach to Improving Student Performance in Chemical Calculations

ERIC Educational Resources Information Center

Scott, Fraser J.

2014-01-01

This paper describes the utility of using simulated, rather than real, student solutions to problems within a peer-assessment setting and whether this approach can be used as a means of improving performance in chemical calculations. The study involved a small cohort of students, of two levels, who carried out a simulated peer-assessment as a…

Collisionless Electrostatic Shock Modeling and Simulation

DTIC Science & Technology

2016-10-21

unlimited. PA#16490 Dissipation Controls Wave Train Under- and Over-damped Shocks – Under-damped: • Dissipation is weak, ripples persist. • High...Density Position – Over-damped: ● Strong dissipation damps ripples . ● Low Density Position 12 Position Distribution A. Approved for public release...distribution unlimited. PA#16490 Model Verification Comparison with Linearized Solution – Evolution of the First Ripple Wavelength: • Simulated

Screening tool to evaluate the vulnerability of down-gradient receptors to groundwater contaminants from uncapped landfills

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

Baker, Ronald J.; Reilly, Timothy J.; Lopez, Anthony

2015-09-15

Highlights: • A spreadsheet-based risk screening tool for groundwater affected by landfills is presented. • Domenico solute transport equations are used to estimate downgradient contaminant concentrations. • Landfills are categorized as presenting high, moderate or low risks. • Analysis of parameter sensitivity and examples of the method’s application are given. • The method has value to regulators and those considering redeveloping closed landfills. - Abstract: A screening tool for quantifying levels of concern for contaminants detected in monitoring wells on or near landfills to down-gradient receptors (streams, wetlands and residential lots) was developed and evaluated. The tool uses Quick Domenicomore » Multi-scenario (QDM), a spreadsheet implementation of Domenico-based solute transport, to estimate concentrations of contaminants reaching receptors under steady-state conditions from a constant-strength source. Unlike most other available Domenico-based model applications, QDM calculates the time for down-gradient contaminant concentrations to approach steady state and appropriate dispersivity values, and allows for up to fifty simulations on a single spreadsheet. Sensitivity of QDM solutions to critical model parameters was quantified. The screening tool uses QDM results to categorize landfills as having high, moderate and low levels of concern, based on contaminant concentrations reaching receptors relative to regulatory concentrations. The application of this tool was demonstrated by assessing levels of concern (as defined by the New Jersey Pinelands Commission) for thirty closed, uncapped landfills in the New Jersey Pinelands National Reserve, using historic water-quality data from monitoring wells on and near landfills and hydraulic parameters from regional flow models. Twelve of these landfills are categorized as having high levels of concern, indicating a need for further assessment. This tool is not a replacement for conventional numerically-based transport model or other available Domenico-based applications, but is suitable for quickly assessing the level of concern posed by a landfill or other contaminant point source before expensive and lengthy monitoring or remediation measures are taken. In addition to quantifying the level of concern using historic groundwater-monitoring data, the tool allows for archiving model scenarios and adding refinements as new data become available.« less

Molecular dynamics simulation of β₂-microglobulin in denaturing and stabilizing conditions.

PubMed

Fogolari, Federico; Corazza, Alessandra; Varini, Nicola; Rotter, Matteo; Gumral, Devrim; Codutti, Luca; Rennella, Enrico; Viglino, Paolo; Bellotti, Vittorio; Esposito, Gennaro

2011-03-01

β₂-Microglobulin has been a model system for the study of fibril formation for 20 years. The experimental study of β₂-microglobulin structure, dynamics, and thermodynamics in solution, at atomic detail, along the pathway leading to fibril formation is difficult because the onset of disorder and aggregation prevents signal resolution in Nuclear Magnetic Resonance experiments. Moreover, it is difficult to characterize conformers in exchange equilibrium. To gain insight (at atomic level) on processes for which experimental information is available at molecular or supramolecular level, molecular dynamics simulations have been widely used in the last decade. Here, we use molecular dynamics to address three key aspects of β₂-microglobulin, which are known to be relevant to amyloid formation: (1) 60 ns molecular dynamics simulations of β₂-microglobulin in trifluoroethanol and in conditions mimicking low pH are used to study the behavior of the protein in environmental conditions that are able to trigger amyloid formation; (2) adaptive biasing force molecular dynamics simulation is used to force cis-trans isomerization at Proline 32 and to calculate the relative free energy in the folded and unfolded state. The native-like trans-conformer (known as intermediate 2 and determining the slow phase of refolding), is simulated for 10 ns, detailing the possible link between cis-trans isomerization and conformational disorder; (3) molecular dynamics simulation of highly concentrated doxycycline (a molecule able to suppress fibril formation) in the presence of β₂-microglobulin provides details of the binding modes of the drug and a rationale for its effect. Copyright © 2010 Wiley-Liss, Inc.

Comparisons of observed seasonal climate features with a winter and summer numerical simulation produced with the GLAS general circulation model

NASA Technical Reports Server (NTRS)

Halem, M.; Shukla, J.; Mintz, Y.; Wu, M. L.; Godbole, R.; Herman, G.; Sud, Y.

1979-01-01

Results are presented from numerical simulations performed with the general circulation model (GCM) for winter and summer. The monthly mean simulated fields for each integration are compared with observed geographical distributions and zonal averages. In general, the simulated sea level pressure and upper level geopotential height field agree well with the observations. Well simulated features are the winter Aleutian and Icelandic lows, the summer southwestern U.S. low, the summer and winter oceanic subtropical highs in both hemispheres, and the summer upper level Tibetan high and Atlantic ridge. The surface and upper air wind fields in the low latitudes are in good agreement with the observations. The geographical distirbutions of the Earth-atmosphere radiation balance and of the precipitation rates over the oceans are well simulated, but not all of the intensities of these features are correct. Other comparisons are shown for precipitation along the ITCZ, rediation balance, zonally averaged temperatures and zonal winds, and poleward transports of momentum and sensible heat.

Simulating nonlinear steady-state traveling waves on the falling liquid film entrained by a gas flow

NASA Astrophysics Data System (ADS)

Tsvelodub, O. Yu; Bocharov, A. A.

2017-09-01

The article is devoted to the simulation of nonlinear waves on a liquid film flowing under gravity in the known stress field at the interface. The paper studies nonlinear waves on a liquid film, flowing under the action of gravity in a known stress field at the interface. In the case of small Reynolds numbers the problem is reduced to the consideration of solutions of the nonlinear integral-differential equation for film thickness deviation from the undisturbed level. The periodic and soliton steady-state traveling solutions of this equation have been numerically found. The analysis of branching of new families of steady-state traveling solutions has been performed. In particular, it is shown that this model equation has solutions in the form of solitons-humps.

Fully dynamical simulation of central nuclear collisions.

PubMed

van der Schee, Wilke; Romatschke, Paul; Pratt, Scott

2013-11-27

We present a fully dynamical simulation of central nuclear collisions around midrapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation, we use numerical relativity solutions to anti-de Sitter space/conformal field theory for the preequilibrium stage, viscous hydrodynamics for the plasma equilibrium stage, and kinetic theory for the low-density hadronic stage. Our preequilibrium stage provides initial conditions for hydrodynamics, resulting in sizable radial flow. The resulting light particle spectra reproduce the measurements from the ALICE experiment at all transverse momenta.

Modeling Smoke Plume-Rise and Dispersion from Southern United States Prescribed Burns with Daysmoke.

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

Achtemeier, Gary, L.; Goodrick, Scott, A.; Liu, Yongqiang

2011-08-19

We present Daysmoke, an empirical-statistical plume rise and dispersion model for simulating smoke from prescribed burns. Prescribed fires are characterized by complex plume structure including multiple-core updrafts which makes modeling with simple plume models difficult. Daysmoke accounts for plume structure in a three-dimensional veering/sheering atmospheric environment, multiple-core updrafts, and detrainment of particulate matter. The number of empirical coefficients appearing in the model theory is reduced through a sensitivity analysis with the Fourier Amplitude Sensitivity Test (FAST). Daysmoke simulations for 'bent-over' plumes compare closely with Briggs theory although the two-thirds law is not explicit in Daysmoke. However, the solutions for themore » 'highly-tilted' plume characterized by weak buoyancy, low initial vertical velocity, and large initial plume diameter depart considerably from Briggs theory. Results from a study of weak plumes from prescribed burns at Fort Benning GA showed simulated ground-level PM2.5 comparing favorably with observations taken within the first eight kilometers of eleven prescribed burns. Daysmoke placed plume tops near the lower end of the range of observed plume tops for six prescribed burns. Daysmoke provides the levels and amounts of smoke injected into regional scale air quality models. Results from CMAQ with and without an adaptive grid are presented.« less

Variability simulations with a steady, linearized primitive equations model

NASA Technical Reports Server (NTRS)

Kinter, J. L., III; Nigam, S.

1985-01-01

Solutions of the steady, primitive equations on a sphere, linearized about a zonally symmetric basic state are computed for the purpose of simulating monthly mean variability in the troposphere. The basic states are observed, winter monthly mean, zonal means of zontal and meridional velocities, temperatures and surface pressures computed from the 15 year NMC time series. A least squares fit to a series of Legendre polynomials is used to compute the basic states between 20 H and the equator, and the hemispheres are assumed symmetric. The model is spectral in the zonal direction, and centered differences are employed in the meridional and vertical directions. Since the model is steady and linear, the solution is obtained by inversion of a block, pente-diagonal matrix. The model simulates the climatology of the GFDL nine level, spectral general circulation model quite closely, particularly in middle latitudes above the boundary layer. This experiment is an extension of that simulation to examine variability of the steady, linear solution.

Cost-effective solutions to maintaining smart grid reliability

NASA Astrophysics Data System (ADS)

Qin, Qiu

As the aging power systems are increasingly working closer to the capacity and thermal limits, maintaining an sufficient reliability has been of great concern to the government agency, utility companies and users. This dissertation focuses on improving the reliability of transmission and distribution systems. Based on the wide area measurements, multiple model algorithms are developed to diagnose transmission line three-phase short to ground faults in the presence of protection misoperations. The multiple model algorithms utilize the electric network dynamics to provide prompt and reliable diagnosis outcomes. Computational complexity of the diagnosis algorithm is reduced by using a two-step heuristic. The multiple model algorithm is incorporated into a hybrid simulation framework, which consist of both continuous state simulation and discrete event simulation, to study the operation of transmission systems. With hybrid simulation, line switching strategy for enhancing the tolerance to protection misoperations is studied based on the concept of security index, which involves the faulted mode probability and stability coverage. Local measurements are used to track the generator state and faulty mode probabilities are calculated in the multiple model algorithms. FACTS devices are considered as controllers for the transmission system. The placement of FACTS devices into power systems is investigated with a criterion of maintaining a prescribed level of control reconfigurability. Control reconfigurability measures the small signal combined controllability and observability of a power system with an additional requirement on fault tolerance. For the distribution systems, a hierarchical framework, including a high level recloser allocation scheme and a low level recloser placement scheme, is presented. The impacts of recloser placement on the reliability indices is analyzed. Evaluation of reliability indices in the placement process is carried out via discrete event simulation. The reliability requirements are described with probabilities and evaluated from the empirical distributions of reliability indices.

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).

Characterization of Protein Flexibility Using Small-Angle X-Ray Scattering and Amplified Collective Motion Simulations

PubMed Central

Wen, Bin; Peng, Junhui; Zuo, Xiaobing; Gong, Qingguo; Zhang, Zhiyong

2014-01-01

Large-scale flexibility within a multidomain protein often plays an important role in its biological function. Despite its inherent low resolution, small-angle x-ray scattering (SAXS) is well suited to investigate protein flexibility and determine, with the help of computational modeling, what kinds of protein conformations would coexist in solution. In this article, we develop a tool that combines SAXS data with a previously developed sampling technique called amplified collective motions (ACM) to elucidate structures of highly dynamic multidomain proteins in solution. We demonstrate the use of this tool in two proteins, bacteriophage T4 lysozyme and tandem WW domains of the formin-binding protein 21. The ACM simulations can sample the conformational space of proteins much more extensively than standard molecular dynamics (MD) simulations. Therefore, conformations generated by ACM are significantly better at reproducing the SAXS data than are those from MD simulations. PMID:25140431

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.

Design and evaluation of a low-cost smartphone pulse oximeter.

PubMed

Petersen, Christian L; Chen, Tso P; Ansermino, J Mark; Dumont, Guy A

2013-12-06

Infectious diseases such as pneumonia take the lives of millions of children in low- and middle-income countries every year. Many of these deaths could be prevented with the availability of robust and low-cost diagnostic tools using integrated sensor technology. Pulse oximetry in particular, offers a unique non-invasive and specific test for an increase in the severity of many infectious diseases such as pneumonia. If pulse oximetry could be delivered on widely available mobile phones, it could become a compelling solution to global health challenges. Many lives could be saved if this technology was disseminated effectively in the affected regions of the world to rescue patients from the fatal consequences of these infectious diseases. We describe the implementation of such an oximeter that interfaces a conventional clinical oximeter finger sensor with a smartphone through the headset jack audio interface, and present a simulator-based systematic verification system to be used for automated validation of the sensor interface on different smartphones and media players. An excellent agreement was found between the simulator and the audio oximeter for both oxygen saturation and heart rate over a wide range of optical transmission levels on 4th and 5th generations of the iPod TouchTM and iPhoneTM devices.

Design and Evaluation of a Low-Cost Smartphone Pulse Oximeter

PubMed Central

Petersen, Christian L.; Chen, Tso P.; Ansermino, J. Mark; Dumont, Guy A.

2013-01-01

Infectious diseases such as pneumonia take the lives of millions of children in low- and middle-income countries every year. Many of these deaths could be prevented with the availability of robust and low-cost diagnostic tools using integrated sensor technology. Pulse oximetry in particular, offers a unique non-invasive and specific test for an increase in the severity of many infectious diseases such as pneumonia. If pulse oximetry could be delivered on widely available mobile phones, it could become a compelling solution to global health challenges. Many lives could be saved if this technology was disseminated effectively in the affected regions of the world to rescue patients from the fatal consequences of these infectious diseases. We describe the implementation of such an oximeter that interfaces a conventional clinical oximeter finger sensor with a smartphone through the headset jack audio interface, and present a simulator-based systematic verification system to be used for automated validation of the sensor interface on different smartphones and media players. An excellent agreement was found between the simulator and the audio oximeter for both oxygen saturation and heart rate over a wide range of optical transmission levels on 4th and 5th generations of the iPod Touch™ and iPhone™ devices. PMID:24322563

Quasi-3D Modeling and Efficient Simulation of Laminar Flows in Microfluidic Devices.

PubMed

Islam, Md Zahurul; Tsui, Ying Yin

2016-10-03

A quasi-3D model has been developed to simulate the flow in planar microfluidic systems with low Reynolds numbers. The model was developed by decomposing the flow profile along the height of a microfluidic system into a Fourier series. It was validated against the analytical solution for flow in a straight rectangular channel and the full 3D numerical COMSOL Navier-Stokes solver for flow in a T-channel. Comparable accuracy to the full 3D numerical solution was achieved by using only three Fourier terms with a significant decrease in computation time. The quasi-3D model was used to model flows in a micro-flow cytometer chip on a desktop computer and good agreement between the simulation and the experimental results was found.

Quasi-3D Modeling and Efficient Simulation of Laminar Flows in Microfluidic Devices

PubMed Central

Islam, Md. Zahurul; Tsui, Ying Yin

2016-01-01

A quasi-3D model has been developed to simulate the flow in planar microfluidic systems with low Reynolds numbers. The model was developed by decomposing the flow profile along the height of a microfluidic system into a Fourier series. It was validated against the analytical solution for flow in a straight rectangular channel and the full 3D numerical COMSOL Navier-Stokes solver for flow in a T-channel. Comparable accuracy to the full 3D numerical solution was achieved by using only three Fourier terms with a significant decrease in computation time. The quasi-3D model was used to model flows in a micro-flow cytometer chip on a desktop computer and good agreement between the simulation and the experimental results was found. PMID:27706104

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

Olivieri, Giorgia; Brown, Matthew A., E-mail: matthew.brown@mat.ethz.ch; Parry, Krista M.

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 descriptionmore » 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.« less

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.

Design-order, non-conformal low-Mach fluid algorithms using a hybrid CVFEM/DG approach

NASA Astrophysics Data System (ADS)

Domino, Stefan P.

2018-04-01

A hybrid, design-order sliding mesh algorithm, which uses a control volume finite element method (CVFEM), in conjunction with a discontinuous Galerkin (DG) approach at non-conformal interfaces, is outlined in the context of a low-Mach fluid dynamics equation set. This novel hybrid DG approach is also demonstrated to be compatible with a classic edge-based vertex centered (EBVC) scheme. For the CVFEM, element polynomial, P, promotion is used to extend the low-order P = 1 CVFEM method to higher-order, i.e., P = 2. An equal-order low-Mach pressure-stabilized methodology, with emphasis on the non-conformal interface boundary condition, is presented. A fully implicit matrix solver approach that accounts for the full stencil connectivity across the non-conformal interface is employed. A complete suite of formal verification studies using the method of manufactured solutions (MMS) is performed to verify the order of accuracy of the underlying methodology. The chosen suite of analytical verification cases range from a simple steady diffusion system to a traveling viscous vortex across mixed-order non-conformal interfaces. Results from all verification studies demonstrate either second- or third-order spatial accuracy and, for transient solutions, second-order temporal accuracy. Significant accuracy gains in manufactured solution error norms are noted even with modest promotion of the underlying polynomial order. The paper also demonstrates the CVFEM/DG methodology on two production-like simulation cases that include an inner block subjected to solid rotation, i.e., each of the simulations include a sliding mesh, non-conformal interface. The first production case presented is a turbulent flow past a high-rate-of-rotation cube (Re, 4000; RPM, 3600) on like and mixed-order polynomial interfaces. The final simulation case is a full-scale Vestas V27 225 kW wind turbine (tower and nacelle omitted) in which a hybrid topology, low-order mesh is used. Both production simulations provide confidence in the underlying capability and demonstrate the viability of this hybrid method for deployment towards high-fidelity wind energy validation and analysis.

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 low lake level at a cost of only 1-3% of total revenues.

A Study of LoRa: Long Range & Low Power Networks for the Internet of Things

PubMed Central

Augustin, Aloÿs; Yi, Jiazi; Clausen, Thomas; Townsley, William Mark

2016-01-01

LoRa is a long-range, low-power, low-bitrate, wireless telecommunications system, promoted as an infrastructure solution for the Internet of Things: end-devices use LoRa across a single wireless hop to communicate to gateway(s), connected to the Internet and which act as transparent bridges and relay messages between these end-devices and a central network server. This paper provides an overview of LoRa and an in-depth analysis of its functional components. The physical and data link layer performance is evaluated by field tests and simulations. Based on the analysis and evaluations, some possible solutions for performance enhancements are proposed. PMID:27618064

A Study of LoRa: Long Range & Low Power Networks for the Internet of Things.

PubMed

Augustin, Aloÿs; Yi, Jiazi; Clausen, Thomas; Townsley, William Mark

2016-09-09

LoRa is a long-range, low-power, low-bitrate, wireless telecommunications system, promoted as an infrastructure solution for the Internet of Things: end-devices use LoRa across a single wireless hop to communicate to gateway(s), connected to the Internet and which act as transparent bridges and relay messages between these end-devices and a central network server. This paper provides an overview of LoRa and an in-depth analysis of its functional components. The physical and data link layer performance is evaluated by field tests and simulations. Based on the analysis and evaluations, some possible solutions for performance enhancements are proposed.

A new approach to applying feedforward neural networks to the prediction of musculoskeletal disorder risk.

PubMed

Chen, C L; Kaber, D B; Dempsey, P G

2000-06-01

A new and improved method to feedforward neural network (FNN) development for application to data classification problems, such as the prediction of levels of low-back disorder (LBD) risk associated with industrial jobs, is presented. Background on FNN development for data classification is provided along with discussions of previous research and neighborhood (local) solution search methods for hard combinatorial problems. An analytical study is presented which compared prediction accuracy of a FNN based on an error-back propagation (EBP) algorithm with the accuracy of a FNN developed by considering results of local solution search (simulated annealing) for classifying industrial jobs as posing low or high risk for LBDs. The comparison demonstrated superior performance of the FNN generated using the new method. The architecture of this FNN included fewer input (predictor) variables and hidden neurons than the FNN developed based on the EBP algorithm. Independent variable selection methods and the phenomenon of 'overfitting' in FNN (and statistical model) generation for data classification are discussed. The results are supportive of the use of the new approach to FNN development for applications to musculoskeletal disorders and risk forecasting in other domains.

Vertical Ge photodetector base on InP taper waveguide

NASA Astrophysics Data System (ADS)

Amiri, Iraj Sadegh; Ariannejad, M. M.; Azzuhri, S. R. B.; Anwar, T.; Kouhdaragh, V.; Yupapin, P.

2018-06-01

In this work, simulation is conducted to investigate Ge photodetectors monolithically integrated on Si chip. The performance of vertical Germanium photodetector with FDTD Solutions (optical simulation) and electrical simulation has been studied. Selective heteroepitaxy of Ge is functioned in the monolithic integration of Ge photodetectors. The potential of CMOS-compatible monolithic integration of Ge as photodetector is investigated and the performance optimization is presented. Additionally, the investigation is extended to electrical part, particularly in the conversion efficiency as well as operation under low supplied voltage condition.

The theoretical simulation on electrostatic distribution of 1st proximity region in proximity focusing low-light-level image intensifier

NASA Astrophysics Data System (ADS)

Zhang, Liandong; Bai, Xiaofeng; Song, De; Fu, Shencheng; Li, Ye; Duanmu, Qingduo

2015-03-01

Low-light-level night vision technology is magnifying low light level signal large enough to be seen by naked eye, which uses the photons - photoelectron as information carrier. Until the micro-channel plate was invented, it has been possibility for the realization of high performance and miniaturization of low-light-level night vision device. The device is double-proximity focusing low-light-level image intensifier which places a micro-channel plate close to photocathode and phosphor screen. The advantages of proximity focusing low-light-level night vision are small size, light weight, small power consumption, no distortion, fast response speed, wide dynamic range and so on. It is placed parallel to each other for Micro-channel plate (both sides of it with metal electrode), the photocathode and the phosphor screen are placed parallel to each other. The voltage is applied between photocathode and the input of micro-channel plate when image intensifier works. The emission electron excited by photo on the photocathode move towards to micro-channel plate under the electric field in 1st proximity focusing region, and then it is multiplied through the micro-channel. The movement locus of emission electrons can be calculated and simulated when the distributions of electrostatic field equipotential lines are determined in the 1st proximity focusing region. Furthermore the resolution of image tube can be determined. However the distributions of electrostatic fields and equipotential lines are complex due to a lot of micro-channel existing in the micro channel plate. This paper simulates electrostatic distribution of 1st proximity region in double-proximity focusing low-light-level image intensifier with the finite element simulation analysis software Ansoft maxwell 3D. The electrostatic field distributions of 1st proximity region are compared when the micro-channel plates' pore size, spacing and inclination angle ranged. We believe that the electron beam movement trajectory in 1st proximity region will be better simulated when the electronic electrostatic fields are simulated.

Emerging spatial curvature can resolve the tension between high-redshift CMB and low-redshift distance ladder measurements of the Hubble constant

NASA Astrophysics Data System (ADS)

Bolejko, Krzysztof

2018-05-01

The measurements of the Hubble constant reveal a tension between high-redshift (CMB) and low-redshift (distance ladder) constraints. So far neither observational systematics nor new physics has been successfully implemented to explain away this tension. This paper presents a new solution to the Hubble constant problem. The solution is based on the Simsilun simulation (relativistic simulation of the large scale structure of the Universe) with the ray-tracing algorithm implemented. The initial conditions for the Simsilun simulation were set up as perturbations around the Λ CDM model. However, unlike in the standard cosmological model (i.e., Λ CDM model +perturbations ), within the Simsilun simulation relativistic and nonlinear evolution of cosmic structures lead to the phenomenon of emerging spatial curvature, where the mean spatial curvature evolves from the spatial flatness of the early Universe towards the slightly curved present-day Universe. Consequently, the present-day expansion rate is slightly faster compared to the spatially flat Λ CDM model. The results of the ray-tracing analysis show that the Universe which starts with initial conditions consistent with the Planck constraints should have the Hubble constant H0=72.5 ±2.1 km s-1 Mpc-1 . When the Simsilun simulation was rerun with no inhomogeneities imposed, the Hubble constant inferred within such a homogeneous simulation was H0=68.1 ±2.0 km s-1 Mpc-1 . Thus, the inclusion of nonlinear relativistic evolution that leads to the emergence of the spatial curvature can explain why the low-redshift measurements favor higher values compared to the high-redshift constraints and alleviate the tension between the CMB and distance ladder measurements of the Hubble constant.

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

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.

Effects of the Canopy and Flux Tube Anchoring on Evaporation Flow of a Solar Flare

NASA Astrophysics Data System (ADS)

Unverferth, John; Longcope, Dana

2018-06-01

Spectroscopic observations of flare ribbons typically show chromospheric evaporation flows, which are subsonic for their high temperatures. This contrasts with many numerical simulations where evaporation is typically supersonic. These simulations typically assume flow along a flux tube with a uniform cross-sectional area. A simple model of the magnetic canopy, however, includes many regions of low magnetic field strength, where flux tubes achieve local maxima in their cross-sectional area. These are analgous to a chamber in a flow tube. We find that one-third of all field lines in a model have some form of chamber through which evaporation flow must pass. Using a one-dimensional isothermal hydrodynamic code, we simulated supersonic flow through an assortment of chambers and found that a subset of solutions exhibit a stationary standing shock within the chamber. These shocked solutions have slower and denser upflows than a flow through a uniform tube would. We use our solution to construct synthetic spectral lines and find that the shocked solutions show higher emission and lower Doppler shifts. When these synthetic lines are combined into an ensemble representing a single canopy cell, the composite line appears slower, even subsonic, than expected due to the outsized contribution from shocked solutions.

Numerical simulation of the interaction of biological cells with an ice front during freezing

NASA Astrophysics Data System (ADS)

Carin, M.; Jaeger, M.

2001-12-01

The goal of this study is a better understanding of the interaction between cells and a solidification front during a cryopreservation process. This technique of freezing is commonly used to conserve biological material for long periods at low temperatures. However the biophysical mechanisms of cell injuries during freezing are difficult to understand because a cell is a very sophisticated microstructure interacting with its environment. We have developed a finite element model to simulate the response of cells to an advancing solidification front. A special front-tracking technique is used to compute the motion of the cell membrane and the ice front during freezing. The model solves the conductive heat transfer equation and the diffusion equation of a solute on a domain containing three phases: one or more cells, the extra-cellular solution and the growing ice. This solid phase growing from a binary salt solution rejects the solute in the liquid phase and increases the solute gradient around the cell. This induces the shrinkage of the cell. The model is used to simulate the engulfment of one cell modelling a red blood cell by an advancing solidification front initially planar or not is computed. We compare the incorporation of a cell with that of a solid particle.

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.

Electrochemical probing of high-level radioactive waste tanks containing washed sludge and precipitates

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

Bickford, D.F.; Congdon, J.W.; Oblath, S.B.

1986-12-01

At the US Department of Energy's Savannah River Plant, corrosion of carbon steel storage tanks containing alkaline, high-level radioactive waste is controlled by specification of limits on waste composition and temperature. Processes for the preparation of waste for final disposal will result in waste with low corrosion inhibitor concentrations and, in some cases, high aromatic organic concentrations, neither of which are characteristic of previous operations. Laboratory tests, conducted to determine minimum corrosion inhibitor levels indicated pitting of carbon steel near the waterline for proposed storage conditions. In situ electrochemical measurements of full-scale radioactive process demonstrations have been conducted to assessmore » the validity of laboratory tests. Probes included pH, Eh (potential relative to a standard hydrogen electrode), tank potential, and alloy coupons. In situ results are compared to those of the laboratory tests, with particular regard given to simulated solution composition. Transition metal hydroxide sludge contains strong passivating species for carbon steel. Washed precipitate contains organic species that lower solution pH and tend to reduce passivating films, requiring higher inhibitor concentrations than the 0.01 molar nitrite required for reactor fuel reprocessing wastes. Periodic agitation, to keep the organic phase suspended, or cathodic protection are possible alternatives to higher nitrite inhibitor concentrations.« less

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.

Enhancing the Simulation Speed of Sensor Network Applications by Asynchronization of Interrupt Service Routines

PubMed Central

Joe, Hyunwoo; Woo, Duk-Kyun; Kim, Hyungshin

2013-01-01

Sensor network simulations require high fidelity and timing accuracy to be used as an implementation and evaluation tool. The cycle-accurate and instruction-level simulator is the known solution for these purposes. However, this type of simulation incurs a high computation cost since it has to model not only the instruction level behavior but also the synchronization between multiple sensors for their causality. This paper presents a novel technique that exploits asynchronous simulations of interrupt service routines (ISR). We can avoid the synchronization overheads when the interrupt service routines are simulated without preemption. If the causality errors occur, we devise a rollback procedure to restore the original synchronized simulation. This concept can be extended to any instruction-level sensor network simulator. Evaluation results show our method can enhance the simulation speed up to 52% in the case of our experiments. For applications with longer interrupt service routines and smaller number of preemptions, the speedup becomes greater. In addition, our simulator is 2 to 11 times faster than the well-known sensor network simulator. PMID:23966200

Theoretical Studies for Dendrimer-Based Drug Delivery.

PubMed

Bello, Martiniano; Fragoso-Vázquez, Jonathan; Correa-Basurto, José

2017-01-01

Numerous theoretical studies have been performed to iteratively optimize the physicochemical properties such as dendrimer size and surface constituents in solution, as well as their molecular recognition properties for drugs, lipid membranes, nucleic acids and proteins, etc. Molecular modeling approaches such as docking and molecular dynamic (MD) simulations have supported experimental efforts by providing important insights into the structural properties of dendrimers in solution and possible binding properties of drugs at the atomic level. We review the utilization of molecular modelling tools to obtain insight into the study and design of dendrimers, with particular importance placed on the improvement of binding properties of dendrimers for their use as drug nanocarriers and to increase the water solubility properties and drug delivery. The modeling studies discussed in this review have provided substantial insight into the physicochemical properties of dendrimers in solution, including solvent pH and counterion distribution, at the atomic level, as well as the elucidation of some of the key interactions in solution of unmodified and modified dendrimers with some drugs of pharmaceutics interest and biological systems such as nucleic acids, proteins and lipid membranes. the described studies illustrate that whether simulations will be run at the all-atom or coarse-grained level, physicochemical conditions such as the type of force field, the treatment of electrostatics effects, counterion distribution, protonation state of dendrimers, and dendrimer concentrations which have been probed to play a crucial role in the structural behavior and binding properties must be prudently incorporated in the simulations. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

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.

Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

PubMed Central

Gaines, Etienne

2018-01-01

Meta-aminobenzoic acid, an important model system in the study of polymorphism and crystallization of active pharmaceutical ingredients, exist in water in both the nonionic (mABA) and zwitterionic (mABA±) forms. However, the constituent molecules of the polymorph that crystallizes from aqueous solutions are zwitterionic. This study reports atomistic simulations of the events surrounding the early stage of crystal nucleation of meta-aminobenzoic acid from aqueous solutions. Ab initio molecular dynamics was used to simulate the hydration of mABA± and mABA and to quantify the interaction of these molecules with the surrounding water molecules. Density functional theory calculations were conducted to determine the low-lying energy conformers of meta-aminobenzoic acid dimers and to compute the Gibbs free energies in water of nonionic, (mABA)2, zwitterionic, (mABA±)2, and nonionic-zwitterionic, (mABA)(mABA±), species. Classical molecular dynamics simulations of mixed mABA–mABA± aqueous solutions were carried out to examine the aggregation of meta-aminobenzoic acid. According to these simulations, the selective crystallization of the polymorphs whose constituent molecules are zwitterionic is driven by the formation of zwitterionic dimers in solution, which are thermodynamically more stable than (mABA)2 and (mABA)(mABA±) pairs. This work represents a paradigm of the role of molecular processes during the early stages of crystal nucleation in affecting polymorph selection during crystallization from solution. PMID:29360788

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.

Modeling a Million-Node Slim Fly Network Using Parallel Discrete-Event Simulation

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

Wolfe, Noah; Carothers, Christopher; Mubarak, Misbah

As supercomputers close in on exascale performance, the increased number of processors and processing power translates to an increased demand on the underlying network interconnect. The Slim Fly network topology, a new lowdiameter and low-latency interconnection network, is gaining interest as one possible solution for next-generation supercomputing interconnect systems. In this paper, we present a high-fidelity Slim Fly it-level model leveraging the Rensselaer Optimistic Simulation System (ROSS) and Co-Design of Exascale Storage (CODES) frameworks. We validate our Slim Fly model with the Kathareios et al. Slim Fly model results provided at moderately sized network scales. We further scale the modelmore » size up to n unprecedented 1 million compute nodes; and through visualization of network simulation metrics such as link bandwidth, packet latency, and port occupancy, we get an insight into the network behavior at the million-node scale. We also show linear strong scaling of the Slim Fly model on an Intel cluster achieving a peak event rate of 36 million events per second using 128 MPI tasks to process 7 billion events. Detailed analysis of the underlying discrete-event simulation performance shows that a million-node Slim Fly model simulation can execute in 198 seconds on the Intel cluster.« less

Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach.

PubMed

Cheng, Li-Tien; Wang, Zhongming; Setny, Piotr; Dzubiella, Joachim; Li, Bo; McCammon, J Andrew

2009-10-14

A model nanometer-sized hydrophobic receptor-ligand system in aqueous solution is studied by the recently developed level-set variational implicit solvent model (VISM). This approach is compared to all-atom computer simulations. The simulations reveal complex hydration effects within the (concave) receptor pocket, sensitive to the distance of the (convex) approaching ligand. The ligand induces and controls an intermittent switching between dry and wet states of the hosting pocket, which determines the range and magnitude of the pocket-ligand attraction. In the level-set VISM, a geometric free-energy functional of all possible solute-solvent interfaces coupled to the local dispersion potential is minimized numerically. This approach captures the distinct metastable states that correspond to topologically different solute-solvent interfaces, and thereby reproduces the bimodal hydration behavior observed in the all-atom simulation. Geometrical singularities formed during the interface relaxation are found to contribute significantly to the energy barrier between different metastable states. While the hydration phenomena can thus be explained by capillary effects, the explicit inclusion of dispersion and curvature corrections seems to be essential for a quantitative description of hydrophobically confined systems on nanoscales. This study may shed more light onto the tight connection between geometric and energetic aspects of biomolecular hydration and may represent a valuable step toward the proper interpretation of experimental receptor-ligand binding rates.

Impacts of subgrid-scale orography parameterization on simulated atmospheric fields over Korea using a high-resolution atmospheric forecast model

NASA Astrophysics Data System (ADS)

Lim, Kyo-Sun Sunny; Lim, Jong-Myoung; Shin, Hyeyum Hailey; Hong, Jinkyu; Ji, Young-Yong; Lee, Wanno

2018-06-01

A substantial over-prediction bias at low-to-moderate wind speeds in the Weather Research and Forecasting (WRF) model has been reported in the previous studies. Low-level wind fields play an important role in dispersion of air pollutants, including radionuclides, in a high-resolution WRF framework. By implementing two subgrid-scale orography parameterizations (Jimenez and Dudhia in J Appl Meteorol Climatol 51:300-316, 2012; Mass and Ovens in WRF model physics: problems, solutions and a new paradigm for progress. Preprints, 2010 WRF Users' Workshop, NCAR, Boulder, Colo. http://www.mmm.ucar.edu/wrf/users/workshops/WS2010/presentations/session%204/4-1_WRFworkshop2010Final.pdf, 2010), we tried to compare the performance of parameterizations and to enhance the forecast skill of low-level wind fields over the central western part of South Korea. Even though both subgrid-scale orography parameterizations significantly alleviated the positive bias at 10-m wind speed, the parameterization by Jimenez and Dudhia revealed a better forecast skill in wind speed under our modeling configuration. Implementation of the subgrid-scale orography parameterizations in the model did not affect the forecast skills in other meteorological fields including 10-m wind direction. Our study also brought up the problem of discrepancy in the definition of "10-m" wind between model physics parameterizations and observations, which can cause overestimated winds in model simulations. The overestimation was larger in stable conditions than in unstable conditions, indicating that the weak diurnal cycle in the model could be attributed to the representation error.

VTOL controls for shipboard landing. M.S.Thesis

NASA Technical Reports Server (NTRS)

Mcmuldroch, C. G.

1979-01-01

The problem of landing a VTOL aircraft on a small ship in rough seas using an automatic controller is examined. The controller design uses the linear quadratic Gaussian results of modern control theory. Linear time invariant dynamic models are developed for the aircraft, ship, and wave motions. A hover controller commands the aircraft to track position and orientation of the ship deck using only low levels of control power. Commands for this task are generated by the solution of the steady state linear quadratic gaussian regulator problem. Analytical performance and control requirement tradeoffs are obtained. A landing controller commands the aircraft from stationary hover along a smooth, low control effort trajectory, to a touchdown on a predicted crest of ship motion. The design problem is formulated and solved as an approximate finite-time linear quadratic stochastic regulator. Performance and control results are found by Monte Carlo simulations.

Space-borne profiling of atmospheric thermodynamic variables with Raman lidar: performance simulations.

PubMed

Di Girolamo, Paolo; Behrendt, Andreas; Wulfmeyer, Volker

2018-04-02

The performance of a space-borne water vapour and temperature lidar exploiting the vibrational and pure rotational Raman techniques in the ultraviolet is simulated. This paper discusses simulations under a variety of environmental and climate scenarios. Simulations demonstrate the capability of Raman lidars deployed on-board low-Earth-orbit satellites to provide global-scale water vapour mixing ratio and temperature measurements in the lower to middle troposphere, with accuracies exceeding most observational requirements for numerical weather prediction (NWP) and climate research applications. These performances are especially attractive for measurements in the low troposphere in order to close the most critical gaps in the current earth observation system. In all climate zones, considering vertical and horizontal resolutions of 200 m and 50 km, respectively, mean water vapour mixing ratio profiling precision from the surface up to an altitude of 4 km is simulated to be 10%, while temperature profiling precision is simulated to be 0.40-0.75 K in the altitude interval up to 15 km. Performances in the presence of clouds are also simulated. Measurements are found to be possible above and below cirrus clouds with an optical thickness of 0.3. This combination of accuracy and vertical resolution cannot be achieved with any other space borne remote sensing technique and will provide a breakthrough in our knowledge of global and regional water and energy cycles, as well as in the quality of short- to medium-range weather forecasts. Besides providing a comprehensive set of simulations, this paper also provides an insight into specific possible technological solutions that are proposed for the implementation of a space-borne Raman lidar system. These solutions refer to technological breakthroughs gained during the last decade in the design and development of specific lidar devices and sub-systems, primarily in high-power, high-efficiency solid-state laser sources, low-weight large aperture telescopes, and high-gain, high-quantum efficiency detectors.

Hierarchical optimal control of large-scale nonlinear chemical processes.

PubMed

Ramezani, Mohammad Hossein; Sadati, Nasser

2009-01-01

In this paper, a new approach is presented for optimal control of large-scale chemical processes. In this approach, the chemical process is decomposed into smaller sub-systems at the first level, and a coordinator at the second level, for which a two-level hierarchical control strategy is designed. For this purpose, each sub-system in the first level can be solved separately, by using any conventional optimization algorithm. In the second level, the solutions obtained from the first level are coordinated using a new gradient-type strategy, which is updated by the error of the coordination vector. The proposed algorithm is used to solve the optimal control problem of a complex nonlinear chemical stirred tank reactor (CSTR), where its solution is also compared with the ones obtained using the centralized approach. The simulation results show the efficiency and the capability of the proposed hierarchical approach, in finding the optimal solution, over the centralized method.

Annual report, spring 2015. Alternative chemical cleaning methods for high level waste tanks-corrosion test results

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

Wyrwas, R. B.

The testing presented in this report is in support of the investigation of the Alternative Chemical Cleaning program to aid in developing strategies and technologies to chemically clean radioactive High Level Waste tanks prior to tank closure. The data and conclusions presented here were the examination of the corrosion rates of A285 carbon steel and 304L stainless steel when interacted with the chemical cleaning solution composed of 0.18 M nitric acid and 0.5 wt. % oxalic acid. This solution has been proposed as a dissolution solution that would be used to remove the remaining hard heel portion of the sludgemore » in the waste tanks. This solution was combined with the HM and PUREX simulated sludge with dilution ratios that represent the bulk oxalic cleaning process (20:1 ratio, acid solution to simulant) and the cumulative volume associated with multiple acid strikes (50:1 ratio). The testing was conducted over 28 days at 50°C and deployed two methods to invest the corrosion conditions; passive weight loss coupon and an active electrochemical probe were used to collect data on the corrosion rate and material performance. In addition to investigating the chemical cleaning solutions, electrochemical corrosion testing was performed on acidic and basic solutions containing sodium permanganate at room temperature to explore the corrosion impacts if these solutions were to be implemented to retrieve remaining actinides that are currently in the sludge of the tank.« less

Simulation of the Onset of the Southeast Asian Monsoon During 1997 and 1998: The Impact of Surface Processes

NASA Technical Reports Server (NTRS)

Tao, W.-K.; Lau, W.; Baker, R.

2004-01-01

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo-China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the low-level temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation. The model results will be compared to the simulation of the 6-7 May 2000 Missouri flash flood event. In addition, the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation will be examined.

Simulation of the Onset of the Southeast Asian Monsoon during 1997 and 1998: The Impact of Surface Processes

NASA Technical Reports Server (NTRS)

Tao, W.-K.; Wang, Y.; Lau, W.; Baker, R. D.

2004-01-01

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data from the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo-China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the low-level temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation. The model results will be compared to the simulation of the 6-7 May 2000 Missouri flash flood event. In addition, the impact of model initialization and land surface treatment on timing, intensity, and location of extreme precipitation will be examined.

Evaluation of Digital Compressed Sensing for Real-Time Wireless ECG System with Bluetooth low Energy.

PubMed

Wang, Yishan; Doleschel, Sammy; Wunderlich, Ralf; Heinen, Stefan

2016-07-01

In this paper, a wearable and wireless ECG system is firstly designed with Bluetooth Low Energy (BLE). It can detect 3-lead ECG signals and is completely wireless. Secondly the digital Compressed Sensing (CS) is implemented to increase the energy efficiency of wireless ECG sensor. Different sparsifying basis, various compression ratio (CR) and several reconstruction algorithms are simulated and discussed. Finally the reconstruction is done by the android application (App) on smartphone to display the signal in real time. The power efficiency is measured and compared with the system without CS. The optimum satisfying basis built by 3-level decomposed db4 wavelet coefficients, 1-bit Bernoulli random matrix and the most suitable reconstruction algorithm are selected by the simulations and applied on the sensor node and App. The signal is successfully reconstructed and displayed on the App of smartphone. Battery life of sensor node is extended from 55 h to 67 h. The presented wireless ECG system with CS can significantly extend the battery life by 22 %. With the compact characteristic and long term working time, the system provides a feasible solution for the long term homecare utilization.

Structure and aggregation in model tetramethylurea solutions

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

Gupta, Rini; Patey, G. N., E-mail: patey@chem.ubc.ca

The structure of model aqueous tetramethylurea (TMU) solutions is investigated employing large-scale (32 000, 64 000 particles) molecular dynamics simulations. Results are reported for TMU mole fractions, X{sub t}, ranging from infinite dilution up to 0.07, and for two temperatures, 300 and 330 K. Two existing force fields for TMU-water solutions are considered. These are the GROMOS 53A6 united-atom TMU model combined with SPC/E water [TMU(GROMOS-UA)/W(SPC/E)], and the more frequently employed AMBER03 all-atom force field for TMU combined with the TIP3P water model [TMU(AMBER-AA)/W(TIP3P)]. It is shown that TMU has a tendency towards aggregation for both models considered, but the tendency ismore » significantly stronger for the [TMU(AMBER-AA)/W(TIP3P)] force field. For this model signs of aggregation are detected at X{sub t} = 0.005, aggregation is a well established feature of the solution at X{sub t} = 0.02, and the aggregates increase further in size with increasing concentration. This is in agreement with at least some experimental studies, which report signals of aggregation in the low concentration regime. The TMU aggregates exhibit little structure and are simply loosely ordered, TMU-rich regions of solution. The [TMU(GROMOS-UA)/W(SPC/E)] model shows strong signs of aggregation only at higher concentrations (X{sub t} ≳ 0.04), and the aggregates appear more loosely ordered, and less well-defined than those occurring in the [TMU(AMBER-AA)/W(TIP3P)] system. For both models, TMU aggregation increases when the temperature is increased from 300 to 330 K, consistent with an underlying entropy driven, hydrophobic interaction mechanism. At X{sub t} = 0.07, the extra-molecular correlation length expected for microheterogeneous solutions has become comparable with the size of the simulation cell for both models considered, indicating that even the systems simulated here are sufficiently large only at low concentrations.« less

Exact results of 1D traffic cellular automata: The low-density behavior of the Fukui-Ishibashi model

NASA Astrophysics Data System (ADS)

Salcido, Alejandro; Hernández-Zapata, Ernesto; Carreón-Sierra, Susana

2018-03-01

The maximum entropy states of the cellular automata models for traffic flow in a single-lane with no anticipation are presented and discussed. The exact analytical solutions for the low-density behavior of the stochastic Fukui-Ishibashi traffic model were obtained and compared with computer simulations of the model. An excellent agreement was found.

Simulating Roll Clouds associated with Low-Level Convergence.

NASA Astrophysics Data System (ADS)

Prasad, A. A.; Sherwood, S. C.

2015-12-01

Convective initiation often takes place when features such as fronts and/or rolls collide, merge or otherwise meet. Rolls indicate boundary layer convergence and may initiate thunderstorms. These are often seen in satellite and radar imagery prior to the onset of deep convection. However, links between convergence driven rolls and convection are poor in global models. The poor representation of convection is the source of many model biases, especially over the Maritime Continent in the Tropics. We simulate low-level convergence lines over north-eastern Australia using the Weather Research and Forecasting (WRF) Model (version 3.7). The simulations are events from September-October 2002 driven by sea breeze circulations. Cloud lines associated with bore-waves that form along the low-level convergence lines are thoroughly investigated in this study with comparisons from satellite and surface observations. Initial simulations for a series of cloud lines observed on 4th October, 2002 over the Gulf of Carpentaria showed greater agreement in the timing and propagation of the disturbance and the low-level convergence, however the cloud lines or streets of roll clouds were not properly captured by the model. Results from a number of WRF simulations with different microphysics, cumulus and planetary boundary layer schemes, resolution and boundary conditions will also be discussed.

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.

IONSIV(R) IE-911 Performance in Savannah River Site Radioactive Waste

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

Walker, D.D.

2001-06-04

This report describes cesium sorption from high-level radioactive waste solutions onto IONSIV(R) IE-911 at ambient temperature. Researchers characterized six radioactive waste samples from five high-level waste tanks in the Savannah River Site tank farm, diluted the wastes to 5.6 M Na+, and made equilibrium and kinetic measurements of cesium sorption. The equilibrium measurements were compared to ZAM (Zheng, Anthony, and Martin) model predictions. The kinetic measurements were compared to simulant solutions whose column performance has been measured.

Obtaining high-energy responses of nonlinear piezoelectric energy harvester by voltage impulse perturbations

NASA Astrophysics Data System (ADS)

Lan, Chunbo; Tang, Lihua; Qin, Weiyang

2017-07-01

Nonlinear energy harvesters have attracted wide research attentions to achieve broadband performances in recent years. Nonlinear structures have multiple solutions in certain frequency region that contains high-energy and low-energy orbits. It is effectively the frequency region of capturing a high-energy orbit that determines the broadband performance. Thus, maintaining large-amplitude high-energy-orbit oscillations is highly desired. In this paper, a voltage impulse perturbation approach based on negative resistance is applied to trigger high-energy-orbit responses of piezoelectric nonlinear energy harvesters. First, the mechanism of the voltage impulse perturbation and the implementation of the synthetic negative resistance circuit are discussed in detail. Subsequently, numerical simulation and experiment are conducted and the results demonstrate that the high-energy-orbit oscillations can be triggered by the voltage impulse perturbation method for both monostable and bistable configurations given various scenarios. It is revealed that the perturbation levels required to trigger and maintain high-energy-orbit oscillations are different for various excitation frequencies in the region where multiple solutions exist. The higher gain in voltage output when high-energy-orbit oscillations are captured is accompanied with the demand of a higher voltage impulse perturbation level.

Lotka-Volterra system in a random environment.

PubMed

Dimentberg, Mikhail F

2002-03-01

Classical Lotka-Volterra (LV) model for oscillatory behavior of population sizes of two interacting species (predator-prey or parasite-host pairs) is conservative. This may imply unrealistically high sensitivity of the system's behavior to environmental variations. Thus, a generalized LV model is considered with the equation for preys' reproduction containing the following additional terms: quadratic "damping" term that accounts for interspecies competition, and term with white-noise random variations of the preys' reproduction factor that simulates the environmental variations. An exact solution is obtained for the corresponding Fokker-Planck-Kolmogorov equation for stationary probability densities (PDF's) of the population sizes. It shows that both population sizes are independent gamma-distributed stationary random processes. Increasing level of the environmental variations does not lead to extinction of the populations. However it may lead to an intermittent behavior, whereby one or both population sizes experience very rare and violent short pulses or outbreaks while remaining on a very low level most of the time. This intermittency is described analytically by direct use of the solutions for the PDF's as well as by applying theory of excursions of random functions and by predicting PDF of peaks in the predators' population size.

Lotka-Volterra system in a random environment

NASA Astrophysics Data System (ADS)

Dimentberg, Mikhail F.

2002-03-01

Classical Lotka-Volterra (LV) model for oscillatory behavior of population sizes of two interacting species (predator-prey or parasite-host pairs) is conservative. This may imply unrealistically high sensitivity of the system's behavior to environmental variations. Thus, a generalized LV model is considered with the equation for preys' reproduction containing the following additional terms: quadratic ``damping'' term that accounts for interspecies competition, and term with white-noise random variations of the preys' reproduction factor that simulates the environmental variations. An exact solution is obtained for the corresponding Fokker-Planck-Kolmogorov equation for stationary probability densities (PDF's) of the population sizes. It shows that both population sizes are independent γ-distributed stationary random processes. Increasing level of the environmental variations does not lead to extinction of the populations. However it may lead to an intermittent behavior, whereby one or both population sizes experience very rare and violent short pulses or outbreaks while remaining on a very low level most of the time. This intermittency is described analytically by direct use of the solutions for the PDF's as well as by applying theory of excursions of random functions and by predicting PDF of peaks in the predators' population size.

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.

Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths.

PubMed

Ross, Matthew; Andersen, Amity; Fox, Zachary W; Zhang, Yu; Hong, Kiryong; Lee, Jae-Hyuk; Cordones, Amy; March, Anne Marie; Doumy, Gilles; Southworth, Stephen H; Marcus, Matthew A; Schoenlein, Robert W; Mukamel, Shaul; Govind, Niranjan; Khalil, Munira

2018-05-17

We present a joint experimental and computational study of the hexacyanoferrate aqueous complexes at equilibrium in the 250 meV to 7.15 keV regime. The experiments and the computations include the vibrational spectroscopy of the cyanide ligands, the valence electronic absorption spectra, and Fe 1s core hole spectra using element-specific-resonant X-ray absorption and emission techniques. Density functional theory-based quantum mechanics/molecular mechanics molecular dynamics simulations are performed to generate explicit solute-solvent configurations, which serve as inputs for the spectroscopy calculations of the experiments spanning the IR to X-ray wavelengths. The spectroscopy simulations are performed at the same level of theory across this large energy window, which allows for a systematic comparison of the effects of explicit solute-solvent interactions in the vibrational, valence electronic, and core-level spectra of hexacyanoferrate complexes in water. Although the spectroscopy of hexacyanoferrate complexes in solution has been the subject of several studies, most of the previous works have focused on a narrow energy window and have not accounted for explicit solute-solvent interactions in their spectroscopy simulations. In this work, we focus our analysis on identifying how the local solvation environment around the hexacyanoferrate complexes influences the intensity and line shape of specific spectroscopic features in the UV/vis, X-ray absorption, and valence-to-core X-ray emission spectra. The identification of these features and their relationship to solute-solvent interactions is important because hexacyanoferrate complexes serve as model systems for understanding the photochemistry and photophysics of a large class of Fe(II) and Fe(III) complexes in solution.

Source reconstruction via the spatiotemporal Kalman filter and LORETA from EEG time series with 32 or fewer electrodes.

PubMed

Hamid, Laith; Al Farawn, Ali; Merlet, Isabelle; Japaridze, Natia; Heute, Ulrich; Stephani, Ulrich; Galka, Andreas; Wendling, Fabrice; Siniatchkin, Michael

2017-07-01

The clinical routine of non-invasive electroencephalography (EEG) is usually performed with 8-40 electrodes, especially in long-term monitoring, infants or emergency care. There is a need in clinical and scientific brain imaging to develop inverse solution methods that can reconstruct brain sources from these low-density EEG recordings. In this proof-of-principle paper we investigate the performance of the spatiotemporal Kalman filter (STKF) in EEG source reconstruction with 9-, 19- and 32- electrodes. We used simulated EEG data of epileptic spikes generated from lateral frontal and lateral temporal brain sources using state-of-the-art neuronal population models. For validation of source reconstruction, we compared STKF results to the location of the simulated source and to the results of low-resolution brain electromagnetic tomography (LORETA) standard inverse solution. STKF consistently showed less localization bias compared to LORETA, especially when the number of electrodes was decreased. The results encourage further research into the application of the STKF in source reconstruction of brain activity from low-density EEG recordings.

Evaluation of safety effect of turbo-roundabout lane dividers using floating car data and video observation.

PubMed

Kieć, Mariusz; Ambros, Jiří; Bąk, Radosław; Gogolín, Ondřej

2018-06-01

Roundabouts are one of the safest types of intersections. However, the needs to meet the requirements of operation, capacity, traffic organization and surrounding development lead to a variety of design solutions. One of such alternatives are turbo-roundabouts, which simplify drivers' decision making, limit lane changing in the roundabout, and induce low driving speed thanks to raised lane dividers. However, in spite of their generally positive reception, the safety impact of turbo-roundabouts has not been sufficiently studied. Given the low number of existing turbo-roundabouts and the statistical rarity of accident occurrence, the prevalent previously conducted studies applied only simple before-after designs or relied on traffic conflicts in micro-simulations. Nevertheless, the presence of raised lane dividers is acknowledged as an important feature of well performing and safe turbo-roundabouts. Following the previous Polish studies, the primary objective of the present study was assessment of influence of presence of lane dividers on road safety and developing a reliable and valid surrogate safety measure based on field data, which will circumvent the limitations of accident data or micro-simulations. The secondary objective was using the developed surrogate safety measure to assess and compare the safety levels of Polish turbo-roundabout samples with and without raised lane dividers. The surrogate safety measure was based on speed and lane behaviour. Speed was obtained from video observations and floating car data, which enabled the construction of representative speed profiles. Lane behaviour data was gathered from video observations. The collection of the data allowed for a relative validation of the method by comparing the safety performance of turbo-roundabouts with and without raised lane dividers. In the end, the surrogate measure was applied for evaluation of safety levels and enhancement of the existing safety performance functions, which combine traffic volumes, and speeds as a function of radii). The final models may help quantify the safety impact of different turbo-roundabout solutions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Apparatus and method for simulating material damage from a fusion reactor

DOEpatents

Smith, Dale L.; Greenwood, Lawrence R.; Loomis, Benny A.

1989-01-01

An apparatus and method for simulating a fusion environment on a first wall or blanket structure. A material test specimen is contained in a capsule made of a material having a low hydrogen solubility and permeability. The capsule is partially filled with a lithium solution, such that the test specimen is encapsulated by the lithium. The capsule is irradiated by a fast fission neutron source.

Apparatus and method for simulating material damage from a fusion reactor

DOEpatents

Smith, D.L.; Greenwood, L.R.; Loomis, B.A.

1988-05-20

This paper discusses an apparatus and method for simulating a fusion environment on a first wall or blanket structure. A material test specimen is contained in a capsule made of a material having a low hydrogen solubility and permeability. The capsule is partially filled with a lithium solution, such that the test specimen is encapsulated by the lithium. The capsule is irradiated by a fast fission neutron source.

Apparatus and method for simulating material damage from a fusion reactor

DOEpatents

Smith, Dale L.; Greenwood, Lawrence R.; Loomis, Benny A.

1989-03-07

An apparatus and method for simulating a fusion environment on a first wall or blanket structure. A material test specimen is contained in a capsule made of a material having a low hydrogen solubility and permeability. The capsule is partially filled with a lithium solution, such that the test specimen is encapsulated by the lithium. The capsule is irradiated by a fast fission neutron source.

Role of magnesium on the biomimetic deposition of calcium phosphate

NASA Astrophysics Data System (ADS)

Sarma, Bimal K.; Sarma, Bikash

2016-10-01

Biomimetic depositions of calcium phosphate (CaP) are carried out using simulated body fluid (SBF), calcifying solution and newly developed magnesium containing calcifying solution. Calcium phosphate has a rich phase diagram and is well known for its excellent biocompatibility and bioactivity. The most common phase is hydroxyapatite (HAp), an integral component of human bone and tooth, widely used in orthopedic and dental applications. In addition, calcium phosphate nanoparticles show promise for the targeted drug delivery. The doping of calcium phosphate by magnesium, zinc, strontium etc. can change the protein uptake by CaP nanocrystals. This work describes the role of magnesium on the nucleation and growth of CaP on Ti and its oxide substrates. X-ray diffraction studies confirm formation of HAp nanocrystals which closely resemble the structure of bone apatite when grown using SBF and calcifying solution. It has been observed that magnesium plays crucial role in the nucleation and growth of calcium phosphate. A low magnesium level enhances the crystallinity of HAp while higher magnesium content leads to the formation of amorphous calcium phosphate (ACP) phase. Interestingly, the deposition of ACP phase is rapid when magnesium ion concentration in the solution is 40% of calcium plus magnesium ions concentration. Moreover, high magnesium content alters the morphology of CaP films.

Why is the simulated climatology of tropical cyclones so sensitive to the choice of cumulus parameterization scheme in the WRF model?

NASA Astrophysics Data System (ADS)

Zhang, Chunxi; Wang, Yuqing

2018-01-01

The sensitivity of simulated tropical cyclones (TCs) to the choice of cumulus parameterization (CP) scheme in the advanced Weather Research and Forecasting Model (WRF-ARW) version 3.5 is analyzed based on ten seasonal simulations with 20-km horizontal grid spacing over the western North Pacific. Results show that the simulated frequency and intensity of TCs are very sensitive to the choice of the CP scheme. The sensitivity can be explained well by the difference in the low-level circulation in a height and sorted moisture space. By transporting moist static energy from dry to moist region, the low-level circulation is important to convective self-aggregation which is believed to be related to genesis of TC-like vortices (TCLVs) and TCs in idealized settings. The radiative and evaporative cooling associated with low-level clouds and shallow convection in dry regions is found to play a crucial role in driving the moisture-sorted low-level circulation. With shallow convection turned off in a CP scheme, relatively strong precipitation occurs frequently in dry regions. In this case, the diabatic cooling can still drive the low-level circulation but its strength is reduced and thus TCLV/TC genesis is suppressed. The inclusion of the cumulus momentum transport (CMT) in a CP scheme can considerably suppress genesis of TCLVs/TCs, while changes in the moisture-sorted low-level circulation and horizontal distribution of precipitation are trivial, indicating that the CMT modulates the TCLVs/TCs activities in the model by mechanisms other than the horizontal transport of moist static energy.

A review of recent advances in the spherical harmonics expansion method for semiconductor device simulation.

PubMed

Rupp, K; Jungemann, C; Hong, S-M; Bina, M; Grasser, T; Jüngel, A

The Boltzmann transport equation is commonly considered to be the best semi-classical description of carrier transport in semiconductors, providing precise information about the distribution of carriers with respect to time (one dimension), location (three dimensions), and momentum (three dimensions). However, numerical solutions for the seven-dimensional carrier distribution functions are very demanding. The most common solution approach is the stochastic Monte Carlo method, because the gigabytes of memory requirements of deterministic direct solution approaches has not been available until recently. As a remedy, the higher accuracy provided by solutions of the Boltzmann transport equation is often exchanged for lower computational expense by using simpler models based on macroscopic quantities such as carrier density and mean carrier velocity. Recent developments for the deterministic spherical harmonics expansion method have reduced the computational cost for solving the Boltzmann transport equation, enabling the computation of carrier distribution functions even for spatially three-dimensional device simulations within minutes to hours. We summarize recent progress for the spherical harmonics expansion method and show that small currents, reasonable execution times, and rare events such as low-frequency noise, which are all hard or even impossible to simulate with the established Monte Carlo method, can be handled in a straight-forward manner. The applicability of the method for important practical applications is demonstrated for noise simulation, small-signal analysis, hot-carrier degradation, and avalanche breakdown.

Effect of tubing condensate on non-invasive positive pressure ventilators tested under simulated clinical conditions.

PubMed

Hart, Diana Elizabeth; Forman, Mark; Veale, Andrew G

2011-09-01

Water condensate in the humidifier tubing can affect bi-level ventilation by narrowing tube diameter and increasing airflow resistance. We investigated room temperature and tubing type as ways to reduce condensate and its effect on bi-level triggering and pressure delivery. In this bench study, the aim was to test the hypothesis that a relationship exists between room temperature and tubing condensate. Using a patient simulator, a Res-med bi-level device was set to 18/8 cm H(2)O and run for 6 h at room temperatures of 16°C, 18°C and 20°C. The built-in humidifier was set to a low, medium or high setting while using unheated or insulated tubing or replaced with a humidifier using heated tubing. Humidifier output, condensate, mask pressure and triggering delay of the bi-level were measured at 1 and 6 h using an infrared hygrometer, metric weights, Honeywell pressure transducer and TSI pneumotach. When humidity output exceeded 17.5 mg H(2)O/L, inspiratory pressure fell by 2-15 cm H(2)O and triggering was delayed by 0.2-0.9 s. Heating the tubing avoided any such ventilatory effect whereas warmer room temperatures or insulating the tubing were of marginal benefit. Users of bi-level ventilators need to be aware of this problem and its solution. Bi-level humidifier tubing may need to be heated to ensure correct humidification, pressure delivery and triggering.

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 able to recover the GLDAS and Antarctic mass loss signal with either a comparable (spherical harmonic) or improved (mascon) rms compared to non-resonance periods.

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.

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.

Effect of Er:YAG laser-activated irrigation solution on Enterococcus Faecalis biofilm in an ex-vivo root canal model.

PubMed

Sahar-Helft, Sharonit; Stabholtz, Adam; Moshonov, Joshua; Gutkin, Vitaly; Redenski, Idan; Steinberg, Doron

2013-07-01

Abstract Objective: The purpose of this study was to evaluate mineral content and surface morphology of root canals coated with Enterococcus faecalis biofilm after treatment with several endodontic irrigation solutions, with and without Er:YAG laser-activated irrigation (LAI). LAI has been introduced as a powerful method for root canal irrigation resulting in smear-layer removal from the root canal wall. Distal and palatal roots from 60 freshly extracted human molars were used in this study. The coronal of each tooth was removed. Roots were split longitudinally and placed in an ultrasonic bath to remove the smear layer, creating conditions for the formation of E. faecalis biofilm. After incubation, the two halves were reassembled in impression material to simulate clinical conditions. Specimens were divided into two main groups: roots rinsed with irrigation solutions and roots subjected to laser irradiation combined with irrigation solutions. Solutions tested were 2% chlorhexidine and 17% ethylenediaminetetraacetic acid (EDTA) and saline. Surface morphology: 17% EDTA irrigant solution combined with Er:YAG laser showed the best results for removing bacteria from the root canal walls. Chemical analysis: all samples treated with combined laser irradiation and irrigation solution had low surface levels of Ca compared with samples treated with irrigation alone. The Ca/P ratio was highest in the laser-EDTA group. Overall, mineral changes caused by laser with irrigation solutions were minimal, and statistically nonsignificant. In vitro irrigation solutions, combined with Er:YAG laser irradiation, were effective in removing E. faecalis biofilm from root canal walls. Irrigation solutions without laser irradiation were less effective, leaving a layer of biofilm on the dentin surface.

Pore-scale simulations of concentration tails in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Di Palma, Paolo Roberto; Parmigiani, Andrea; Huber, Christian; Guyennon, Nicolas; Viotti, Paolo

2017-10-01

The retention of contaminants in the finest and less-conductive regions of natural aquifer is known to strongly affect the decontamination of polluted aquifers. In fact, contaminant transfer from low to high mobility regions at the back end of a contaminant plume (i.e. back diffusion) is responsible for the long-term release of contaminants during remediation operation. In this paper, we perform pore-scale calculations for the transport of contaminant through heterogeneous porous media composed of low and high mobility regions with two objectives: (i) study the effect of permeability contrast and solute transport conditions on the exchange of solutes between mobile and immobile regions and (ii) estimate the mass of contaminants sequestered in low mobility regions based on concentration breakthrough curves.

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…

Harnessing Thermoresponsive Aptamers and Gels To Trap and Release Nanoparticles

NASA Astrophysics Data System (ADS)

Liu, Ya; Kuksenok, Olga; He, Ximin; Aizenberg, Michael; Aizenberg, Joanna; Balazs, Anna

We use computational modeling to design a device that can controllably trap and release particles in solution in response to variations in temperature. The system exploits the thermoresponsive properties of end-grafted fibers and the underlying gel substrate. The fibers mimic the temperature-dependent behavior of biological aptamers, which form a hairpin structure at low temperatures (T) and unfold at higher T, consequently losing their binding affinity. The gel substrate exhibits a lower critical solution temperature and thus, expands at low tempertures and contracts at higher T. By developing a new dissipative particle dynamics simulation, we examine the behavior of this hybrid system in a flowing fluid that contains buoyant nanoparticles. Our findings provide guidelines for creating fluidic devices that are effective at purifying contaminated solutions or trapping cells for biological assays.

Evaluation of a cardiopulmonary resuscitation curriculum in a low resource environment.

PubMed

Chang, Mary P; Lyon, Camila B; Janiszewski, David; Aksamit, Deborah; Kateh, Francis; Sampson, John

2015-11-07

To evaluate whether a 2-day International Liaison Committee on Resuscitation (ILCOR) Universal Algorithm-based curriculum taught in a tertiary care hospital in Liberia increases local health care provider knowledge and skill comfort level. A combined basic and advanced cardiopulmonary resuscitation (CPR) curriculum was developed for low-resource settings that included lectures and low-fidelity manikin-based simulations. In March 2014, the curriculum was taught to healthcare providers in a tertiary care hospital in Liberia. In a quality assurance review, participants were evaluated for knowledge and comfort levels with resuscitation before and after the workshop. They were also videotaped during simulation sessions and evaluated on standardized performance metrics. Fifty-two hospital staff completed both pre-and post-curriculum surveys. The median score was 45% pre-curriculum and 82% post-curriculum (p<0.00001). The median provider comfort level score was 4 of 5 pre-curriculum and 5 of 5 post-curriculum (p<0.00001). During simulations, 93.2% of participants performed the pulse check within 10 seconds, and 97.7% performed defibrillation within 180 seconds. Clinician knowledge of and comfort level with CPR increased significantly after participating in our curriculum. A CPR curriculum based on lectures and low-fidelity manikin simulations may be an effective way to teach resuscitation in this low-resource setting.

Simulation of South-Asian Summer Monsoon in a GCM

NASA Astrophysics Data System (ADS)

Ajayamohan, R. S.

2007-10-01

Major characteristics of Indian summer monsoon climate are analyzed using simulations from the upgraded version of Florida State University Global Spectral Model (FSUGSM). The Indian monsoon has been studied in terms of mean precipitation and low-level and upper-level circulation patterns and compared with observations. In addition, the model's fidelity in simulating observed monsoon intraseasonal variability, interannual variability and teleconnection patterns is examined. The model is successful in simulating the major rainbelts over the Indian monsoon region. However, the model exhibits bias in simulating the precipitation bands over the South China Sea and the West Pacific region. Seasonal mean circulation patterns of low-level and upper-level winds are consistent with the model's precipitation pattern. Basic features like onset and peak phase of monsoon are realistically simulated. However, model simulation indicates an early withdrawal of monsoon. Northward propagation of rainbelts over the Indian continent is simulated fairly well, but the propagation is weak over the ocean. The model simulates the meridional dipole structure associated with the monsoon intraseasonal variability realistically. The model is unable to capture the observed interannual variability of monsoon and its teleconnection patterns. Estimate of potential predictability of the model reveals the dominating influence of internal variability over the Indian monsoon region.

Geological and technological evaluation of gold-bearing mineral material after photo-electrochemical activation leaching

NASA Astrophysics Data System (ADS)

Manzyrev, DV

2017-02-01

The paper reports the lab test results on simulation of heap leaching of unoxidized rebellious ore extracted from deep levels of Pogromnoe open pit mine, with different flowsheets and photo-electrochemically activated solutions. It has been found that pre-treatment of rebellious ore particles -10 mm in size by photo-electrochemically activated solutions at the stage preceding agglomeration with the use of rich cyanide solutions enhances gold recovery by 6%.

Corrosion Evaluation of Stellite Alloys 12 and 712

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

Mickalonis, J.I.

2000-10-30

The High Level Waste Division requested the Materials Technology Section (MTS) to evaluate the use of Waukesha Metal 88 (WM88) and Stellite alloys 12 (S12) and 712 (S712) as materials of construction for slurry pumps. As candidate materials, WM88 was chosen for the tilt pad column bearings and S12 and S712 were selected for the impeller bearings. The Stellite alloys are cobalt-based alloys typically used for their resistance to both corrosion and wear. WM88 is noted for resistance to galling and seizing. These materials, however, had not been evaluated for use in high level radioactive waste, which have a highmore » pH. A series of electrochemical corrosion tests were performed in support of this evaluation to determine the general corrosion rate and corrosion characteristics of these alloys. The tests were conducted at room temperature in simulated three waste tank environments. For WM88, the test solution was inhibited water, which is commonly used in the tank farm. For S12 and S712, the test solutions were a simulated Tank 8 waste solution and a 3 M sodium hydroxide solution. The general corrosion rates of all alloys in these solutions were less than 0.1 mils per year (mpy). The alloys displayed passive behavior in these solutions due to the protective nature of their oxides.« less

Enhanced nonlinearity interval mapping scheme for high-performance simulation-optimization of watershed-scale BMP placement

NASA Astrophysics Data System (ADS)

Zou, Rui; Riverson, John; Liu, Yong; Murphy, Ryan; Sim, Youn

2015-03-01

Integrated continuous simulation-optimization models can be effective predictors of a process-based responses for cost-benefit optimization of best management practices (BMPs) selection and placement. However, practical application of simulation-optimization model is computationally prohibitive for large-scale systems. This study proposes an enhanced Nonlinearity Interval Mapping Scheme (NIMS) to solve large-scale watershed simulation-optimization problems several orders of magnitude faster than other commonly used algorithms. An efficient interval response coefficient (IRC) derivation method was incorporated into the NIMS framework to overcome a computational bottleneck. The proposed algorithm was evaluated using a case study watershed in the Los Angeles County Flood Control District. Using a continuous simulation watershed/stream-transport model, Loading Simulation Program in C++ (LSPC), three nested in-stream compliance points (CP)—each with multiple Total Maximum Daily Loads (TMDL) targets—were selected to derive optimal treatment levels for each of the 28 subwatersheds, so that the TMDL targets at all the CP were met with the lowest possible BMP implementation cost. Genetic Algorithm (GA) and NIMS were both applied and compared. The results showed that the NIMS took 11 iterations (about 11 min) to complete with the resulting optimal solution having a total cost of 67.2 million, while each of the multiple GA executions took 21-38 days to reach near optimal solutions. The best solution obtained among all the GA executions compared had a minimized cost of 67.7 million—marginally higher, but approximately equal to that of the NIMS solution. The results highlight the utility for decision making in large-scale watershed simulation-optimization formulations.

Finally, a Good Way to Teach City Government! A Review of the Computer Simulation Game "SimCity."

ERIC Educational Resources Information Center

Pahl, Ronald H.

1991-01-01

Offers an evaluation of the computer simulation game "SimCity." Suggests possible uses for the game at different age and experience levels. Recommends the program as challenging, humorous, and an excellent aid in teaching about the problems and solutions facing city government. Explains that students serve as public officials. (DK)

Cooperative Vehicular Traffic Monitoring in Realistic Low Penetration Scenarios: The COLOMBO Experience

PubMed Central

Caselli, Federico; Corradi, Antonio

2018-01-01

The relevance of effective and efficient solutions for vehicle traffic surveillance is widely recognized in order to enable advanced strategies for traffic management, e.g., based on dynamically adaptive and decentralized traffic light management. However, most related solutions in the literature, based on the powerful enabler of cooperative vehicular communications, assume the complete penetration rate of connectivity/communication technologies (and willingness to participate in the collaborative surveillance service) over the targeted vehicle population, thus making them not applicable nowadays. The paper originally proposes an innovative solution for cooperative traffic surveillance based on vehicular communications capable of: (i) working with low penetration rates of the proposed technology and (ii) of collecting a large set of monitoring data about vehicle mobility in targeted areas of interest. The paper presents insights and lessons learnt from the design and implementation work of the proposed solution. Moreover, it reports extensive performance evaluation results collected on realistic simulation scenarios based on the usage of iTETRIS with real traces of vehicular traffic of the city of Bologna. The reported results show the capability of our proposal to consistently estimate the real vehicular traffic even with low penetration rates of our solution (only 10%). PMID:29522427

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

DOE PAGES

Ponce, Victor; Galvez-Aranda, Diego E.; Seminario, Jorge M.

2017-05-19

In this work, molecular dynamics simulations were performed of the initial charging of a Li-ion nanobattery with a graphite anode and lithium hexaflourphosphate (LiPF 6) salt dissolved in ethylene carbonate (CO 3C 2H 4) solvent as the electrolyte solution. The charging was achieved through the application of external electric fields simulating voltage sources. A variety of force fields were combined to simulate the materials of the nanobattery, including the solid electrolyte interphase, metal collectors, and insulator cover. Some of the force field parameters were estimated using ab initio methods and others were taken from the literature. We studied the behaviormore » of Li-ions traveling from cathode to anode through electrolyte solutions of concentrations 1.15 and 3.36 M. Time-dependent variables such as energy, temperature, volume, polarization, and mean square displacement are reported; a few of these variables, as well as others such as current, resistance, current density, conductivity, and resistivity are reported as a function of the external field and charging voltage. A solid electrolyte interphase (SEI) layer was also added to the model to study the mechanism behind the diffusion of the Li-ions through the SEI. As the battery is charged, the depletion of Li atoms in the cathode and their accumulation in the anode follow a linear increase of the polarizability in the solvent, until reaching a saturation point after which the charging of the battery stops, i.e., the energy provided by the external source decays to very low levels. Lastly, the nanobattery model containing the most common materials of a commercial lithium-ion battery is very useful to determine atomistic information that is difficult or too expensive to obtain experimentally; available data shows consistency with our results.« less

Nonlinear low-frequency electrostatic wave dynamics in a two-dimensional quantum plasma

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

Ghosh, Samiran, E-mail: sran_g@yahoo.com; Chakrabarti, Nikhil, E-mail: nikhil.chakrabarti@saha.ac.in

2016-08-15

The problem of two-dimensional arbitrary amplitude low-frequency electrostatic oscillation in a quasi-neutral quantum plasma is solved exactly by elementary means. In such quantum plasmas we have treated electrons quantum mechanically and ions classically. The exact analytical solution of the nonlinear system exhibits the formation of dark and black solitons. Numerical simulation also predicts the possible periodic solution of the nonlinear system. Nonlinear analysis reveals that the system does have a bifurcation at a critical Mach number that depends on the angle of propagation of the wave. The small-amplitude limit leads to the formation of weakly nonlinear Kadomstev–Petviashvili solitons.

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.

Response of citrus and other selected plant species to simulated HCL - acid rain

NASA Technical Reports Server (NTRS)

Knott, W. M.; Heagle, A. S.

1980-01-01

Mature valencia orange trees were sprayed with hydrochloric acid solutions (pH 7.8, 2.0, 1.0, and 0.5) in the field at the full bloom stage and at one month after fruit set. Potted valencia orange and dwarf citrus trees, four species of plants native to Merritt Island, and four agronomic species were exposed to various pH levels of simulated acid rain under controlled conditions. The acid rain was generated from dilutions of hydrochloric acid solutions or by passing water through an exhaust generated by burning solid rocket fuel. The plants were injured severely at pH levels below 1.0, but showed only slight injury at pH levels of 2.0 and above. Threshold injury levels were between 2.0 and 3.0 pH. The sensitivity of the different plant species to acid solutions was similar. Foliar injury symptoms were representative of acid rain including necrosis of young tissue, isolated necrotic spots or patches, and leaf abscission. Mature valencia orange trees sprayed with concentrations of 1.0 pH and 0.5 pH in the field had reduced fruit yields for two harvests after the treatment. All experimental trees were back to full productivity by the third harvest after treatment.

Optimal Trajectories For Orbital Transfers Using Low And Medium Thrust Propulsion Systems

NASA Technical Reports Server (NTRS)

Cobb, Shannon S.

1992-01-01

For many problems it is reasonable to expect that the minimum time solution is also the minimum fuel solution. However, if one allows the propulsion system to be turned off and back on, it is clear that these two solutions may differ. In general, high thrust transfers resemble the well-known impulsive transfers where the burn arcs are of very short duration. The low and medium thrust transfers differ in that their thrust acceleration levels yield longer burn arcs which will require more revolutions, thus making the low thrust transfer computational intensive. Here, we consider optimal low and medium thrust orbital transfers.

The effects of low levels of trivalent ions on a standard strain of Escherichia coli (ATCC 11775) in aqueous solutions.

PubMed

Deng, Can; Li, Xinpeng; Xue, Xinkai; Pashley, Richard M

2018-06-01

Considering the ever-growing usage of trivalent salts in water treatment, for example, lanthanum salts in rare earth, AlCl 3 and FeCl 3 , the effects of different trivalent cations on the bacterium Escherichia coli (E. coli) ATCC 11775 strain have been studied in aqueous solutions. From colony incubation studies, the colony-forming unit (CFU) densities were found to decrease significantly in the presence of even low levels (10 -5  mol/L) of lanthanum chloride. This level of reduction in CFU number is comparable to the results obtained using the known bacteriocidal cationic surfactant, C 14 TAB. By comparison, exposure of the cells to low levels of trivalent ion, aluminum and chromium ion solutions produced only modest reductions in CFU density. The results from the incubation studies suggest that the bacteriostatic mechanism of La 3+ ions has similarities to that of the cationic surfactant, and different to that of the other trivalent ions. Size distribution and zeta potential measurements of E. coli cells and phospholipid vesicles in the presence of trivalent cations solutions suggested significant cell shrinkage probably caused by membrane disruption. © 2018 The Authors. MicrobiologyOpen published by John Wiley & Sons Ltd.

Determination of Pb2+ metal ion level in liquid waste from adsorption process by combination adsorbent of rice husk and water hyacinth charcoal using solid-phase spectrophotometry (sps)

NASA Astrophysics Data System (ADS)

Saputro, S.; Masykuri, M.; Mahardiani, L.; Hidayah, AN

2018-03-01

This research are to find out the influence of adsorbent composition between rice husk and water hyacinth in decreasing of Pb2+ ion in simulation liquid waste; the optimumcomposition of combination adsorbent of rice husk and water hyacinth charcoal on Pb2+ ion adsorption; and theeffectivenessof SPS as a method to determine the decreasing level of Pb2+ ion in simulation liquid waste by combination adsorbent of rice husk and water hyacinth charcoal in µg/L level. Rice husk and water hyacinth carbonization using muffle furnace at 350°C for 1 hour. Rice husk charcoal activation in a 2 N NaOH solution and water hyacinth charcoal activated in a 5 M HCl solution. Contacting the combination adsorbent of rice husk and water hyacinth charcoal with a Pb2+ solution with variation of mass composition, 1:0 ; 0:1 ; 1:1 ; 1:2 and 2:1. Analysis of the Pb2+ ion level using SPS method. Characterization of rice husk and water hyacinth charcoal using the FTIR. The results showed that the combination adsorbent composition of rice husk and water hyacinth charcoal have an impact on decreasing Pb2+ ion level. The optimum composition of combination adsorbent of rice husk and water hyacinth charcoal on the adsorption Pb2+ ion is 1:2. SPS is an effective method to determine the decreasing Pb2+ ion in simulation liquid waste from the adsorption process by combination adsorbent of rice husk and water hyacinth in µg/L, with Limit of Detection (LOD) was 0,06 µg/L.

Migration of DEHP from plastic to food simulants under microwave heating

NASA Astrophysics Data System (ADS)

Zhu, X.; Li, F.; Qiu, Z. Z.; Huang, J. W.

2017-05-01

The migration of plasticizer DEHP from the plastic products (4 kinds of commonly used plastic food containers under microwave heating: plastic wrap, food bags, ordinary plastic boxes, microwave special plastic boxes) through food contact materials to food simulants (isooctane, 10% ethanol-water solution (v/v), 3% acetic acid-water solution (w/w) and distilled water) was studied under microwave heating (power levels of 400 W). The results shows that the DEHP mobility increases with the increase of microwave heating time, DEHP mobility in isooctane and 3% acetic acid-water solution (w/w) is significantly greater than in 10% ethanol-water solution (v/v) and distilled water; the order of DEHP mobility in isooctane is plastic wrap>food bag>common plastic box>microwave-safe plastic box, while in 3% acetic acid (w/w), the order is food bag>common plastic box>microwave-safe plastic box>plastic wrap.

Analytical modelling of temperature effects on an AMPA-type synapse.

PubMed

Kufel, Dominik S; Wojcik, Grzegorz M

2018-05-11

It was previously reported, that temperature may significantly influence neural dynamics on the different levels of brain function. Thus, in computational neuroscience, it would be useful to make models scalable for a wide range of various brain temperatures. However, lack of experimental data and an absence of temperature-dependent analytical models of synaptic conductance does not allow to include temperature effects at the multi-neuron modeling level. In this paper, we propose a first step to deal with this problem: A new analytical model of AMPA-type synaptic conductance, which is able to incorporate temperature effects in low-frequency stimulations. It was constructed based on Markov model description of AMPA receptor kinetics using the set of coupled ODEs. The closed-form solution for the set of differential equations was found using uncoupling assumption (introduced in the paper) with few simplifications motivated both from experimental data and from Monte Carlo simulation of synaptic transmission. The model may be used for computationally efficient and biologically accurate implementation of temperature effects on AMPA receptor conductance in large-scale neural network simulations. As a result, it may open a wide range of new possibilities for researching the influence of temperature on certain aspects of brain functioning.

LAVA Simulations for the AIAA Sonic Boom Prediction Workshop

NASA Technical Reports Server (NTRS)

Housman, Jeffrey A.; Sozer, Emre; Moini-Yekta , Shayan; Kiris, Cetin C.

2014-01-01

Computational simulations using the Launch Ascent and Vehicle Aerodynamics (LAVA) framework are presented for the First AIAA Sonic Boom Prediction Workshop test cases. The framework is utilized with both structured overset and unstructured meshing approaches. The three workshop test cases include an axisymmetric body, a Delta Wing-Body model, and a complete low-boom supersonic transport concept. Solution sensitivity to mesh type and sizing, and several numerical convective flux discretization choices are presented and discussed. Favorable comparison between the computational simulations and experimental data of nearand mid-field pressure signatures were obtained.

The Programming Language Python In Earth System Simulations

NASA Astrophysics Data System (ADS)

Gross, L.; Imranullah, A.; Mora, P.; Saez, E.; Smillie, J.; Wang, C.

2004-12-01

Mathematical models in earth sciences base on the solution of systems of coupled, non-linear, time-dependent partial differential equations (PDEs). The spatial and time-scale vary from a planetary scale and million years for convection problems to 100km and 10 years for fault systems simulations. Various techniques are in use to deal with the time dependency (e.g. Crank-Nicholson), with the non-linearity (e.g. Newton-Raphson) and weakly coupled equations (e.g. non-linear Gauss-Seidel). Besides these high-level solution algorithms discretization methods (e.g. finite element method (FEM), boundary element method (BEM)) are used to deal with spatial derivatives. Typically, large-scale, three dimensional meshes are required to resolve geometrical complexity (e.g. in the case of fault systems) or features in the solution (e.g. in mantel convection simulations). The modelling environment escript allows the rapid implementation of new physics as required for the development of simulation codes in earth sciences. Its main object is to provide a programming language, where the user can define new models and rapidly develop high-level solution algorithms. The current implementation is linked with the finite element package finley as a PDE solver. However, the design is open and other discretization technologies such as finite differences and boundary element methods could be included. escript is implemented as an extension of the interactive programming environment python (see www.python.org). Key concepts introduced are Data objects, which are holding values on nodes or elements of the finite element mesh, and linearPDE objects, which are defining linear partial differential equations to be solved by the underlying discretization technology. In this paper we will show the basic concepts of escript and will show how escript is used to implement a simulation code for interacting fault systems. We will show some results of large-scale, parallel simulations on an SGI Altix system. Acknowledgements: Project work is supported by Australian Commonwealth Government through the Australian Computational Earth Systems Simulator Major National Research Facility, Queensland State Government Smart State Research Facility Fund, The University of Queensland and SGI.

Adaptive Automation Triggered by EEG-Based Mental Workload Index: A Passive Brain-Computer Interface Application in Realistic Air Traffic Control Environment.

PubMed

Aricò, Pietro; Borghini, Gianluca; Di Flumeri, Gianluca; Colosimo, Alfredo; Bonelli, Stefano; Golfetti, Alessia; Pozzi, Simone; Imbert, Jean-Paul; Granger, Géraud; Benhacene, Raïlane; Babiloni, Fabio

2016-01-01

Adaptive Automation (AA) is a promising approach to keep the task workload demand within appropriate levels in order to avoid both the under - and over-load conditions, hence enhancing the overall performance and safety of the human-machine system. The main issue on the use of AA is how to trigger the AA solutions without affecting the operative task. In this regard, passive Brain-Computer Interface (pBCI) systems are a good candidate to activate automation, since they are able to gather information about the covert behavior (e.g., mental workload) of a subject by analyzing its neurophysiological signals (i.e., brain activity), and without interfering with the ongoing operational activity. We proposed a pBCI system able to trigger AA solutions integrated in a realistic Air Traffic Management (ATM) research simulator developed and hosted at ENAC (É cole Nationale de l'Aviation Civile of Toulouse, France). Twelve Air Traffic Controller (ATCO) students have been involved in the experiment and they have been asked to perform ATM scenarios with and without the support of the AA solutions. Results demonstrated the effectiveness of the proposed pBCI system, since it enabled the AA mostly during the high-demanding conditions (i.e., overload situations) inducing a reduction of the mental workload under which the ATCOs were operating. On the contrary, as desired, the AA was not activated when workload level was under the threshold, to prevent too low demanding conditions that could bring the operator's workload level toward potentially dangerous conditions of underload.

Adaptive Automation Triggered by EEG-Based Mental Workload Index: A Passive Brain-Computer Interface Application in Realistic Air Traffic Control Environment

PubMed Central

Aricò, Pietro; Borghini, Gianluca; Di Flumeri, Gianluca; Colosimo, Alfredo; Bonelli, Stefano; Golfetti, Alessia; Pozzi, Simone; Imbert, Jean-Paul; Granger, Géraud; Benhacene, Raïlane; Babiloni, Fabio

2016-01-01

Adaptive Automation (AA) is a promising approach to keep the task workload demand within appropriate levels in order to avoid both the under- and over-load conditions, hence enhancing the overall performance and safety of the human-machine system. The main issue on the use of AA is how to trigger the AA solutions without affecting the operative task. In this regard, passive Brain-Computer Interface (pBCI) systems are a good candidate to activate automation, since they are able to gather information about the covert behavior (e.g., mental workload) of a subject by analyzing its neurophysiological signals (i.e., brain activity), and without interfering with the ongoing operational activity. We proposed a pBCI system able to trigger AA solutions integrated in a realistic Air Traffic Management (ATM) research simulator developed and hosted at ENAC (École Nationale de l'Aviation Civile of Toulouse, France). Twelve Air Traffic Controller (ATCO) students have been involved in the experiment and they have been asked to perform ATM scenarios with and without the support of the AA solutions. Results demonstrated the effectiveness of the proposed pBCI system, since it enabled the AA mostly during the high-demanding conditions (i.e., overload situations) inducing a reduction of the mental workload under which the ATCOs were operating. On the contrary, as desired, the AA was not activated when workload level was under the threshold, to prevent too low demanding conditions that could bring the operator's workload level toward potentially dangerous conditions of underload. PMID:27833542

Solutions of the Taylor-Green Vortex Problem Using High-Resolution Explicit Finite Difference Methods

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2013-01-01

A computational fluid dynamics code that solves the compressible Navier-Stokes equations was applied to the Taylor-Green vortex problem to examine the code s ability to accurately simulate the vortex decay and subsequent turbulence. The code, WRLES (Wave Resolving Large-Eddy Simulation), uses explicit central-differencing to compute the spatial derivatives and explicit Low Dispersion Runge-Kutta methods for the temporal discretization. The flow was first studied and characterized using Bogey & Bailley s 13-point dispersion relation preserving (DRP) scheme. The kinetic energy dissipation rate, computed both directly and from the enstrophy field, vorticity contours, and the energy spectra are examined. Results are in excellent agreement with a reference solution obtained using a spectral method and provide insight into computations of turbulent flows. In addition the following studies were performed: a comparison of 4th-, 8th-, 12th- and DRP spatial differencing schemes, the effect of the solution filtering on the results, the effect of large-eddy simulation sub-grid scale models, and the effect of high-order discretization of the viscous terms.

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.

The Space-Time Conservation Element and Solution Element Method-A New High-Resolution and Genuinely Multidimensional Paradigm for Solving Conservation Laws. 2; Numerical Simulation of Shock Waves and Contact Discontinuities

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen; Chow, Chuen-Yen; Chang, Sin-Chung

1998-01-01

Without resorting to special treatment for each individual test case, the 1D and 2D CE/SE shock-capturing schemes described previously (in Part I) are used to simulate flows involving phenomena such as shock waves, contact discontinuities, expansion waves and their interactions. Five 1D and six 2D problems are considered to examine the capability and robustness of these schemes. Despite their simple logical structures and low computational cost (for the 2D CE/SE shock-capturing scheme, the CPU time is about 2 micro-secs per mesh point per marching step on a Cray C90 machine), the numerical results, when compared with experimental data, exact solutions or numerical solutions by other methods, indicate that these schemes can accurately resolve shock and contact discontinuities consistently.

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

NASA Astrophysics Data System (ADS)

Woutersen, Sander; Ensing, Bernd; Hilbers, Michiel; Zhao, Zuofeng; Angell, C. Austen

2018-03-01

Simulations and theory suggest that the thermodynamic anomalies of water may be related to a phase transition between two supercooled liquid states, but so far this phase transition has not been observed experimentally because of preemptive ice crystallization. We used calorimetry, infrared spectroscopy, and molecular dynamics simulations to investigate a water-rich hydrazinium trifluoroacetate solution in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling. Instead, this solution underwent a sharp, reversible phase transition between two homogeneous liquid states. The hydrogen-bond structures of these two states are similar to those established for high- and low-density amorphous (HDA and LDA) water. Such structural similarity supports theories that predict a similar sharp transition in pure water under pressure if ice crystallization could be suppressed.

Coupled attenuation and multiscale damage model for composite structures

NASA Astrophysics Data System (ADS)

Moncada, Albert M.; Chattopadhyay, Aditi; Bednarcyk, Brett; Arnold, Steven M.

2011-04-01

Composite materials are widely used in many applications for their high strength, low weight, and tailorability for specific applications. However, the development of robust and reliable methodologies to detect micro level damage in composite structures has been challenging. For composite materials, attenuation of ultrasonic waves propagating through the media can be used to determine damage within the material. Currently available numerical solutions for attenuation induce arbitrary damage, such as fiber-matrix debonding or inclusions, to show variations between healthy and damaged states. This paper addresses this issue by integrating a micromechanics analysis to simulate damage in the form of a fiber-matrix crack and an analytical model for calculating the attenuation of the waves when they pass through the damaged region. The hybrid analysis is validated by comparison with experimental stress-strain curves and piezoelectric sensing results for attenuation measurement. The results showed good agreement between the experimental stress-strain curves and the results from the micromechanics analysis. Wave propagation analysis also showed good correlation between simulation and experiment for the tested frequency range.

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.

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 in the hydrological conceptual model, and increase confidence in the model’s ability to forecast future lake conditions. The Lake Merced Lake-Level Model will help decision-makers with a straightforward, practical analysis of the major contributions to lake-level declines that can be used to support engineering, environmental and other decisions.

Construction, MD simulation, and hydrodynamic validation of an all-atom model of a monoclonal IgG antibody.

PubMed

Brandt, J Paul; Patapoff, Thomas W; Aragon, Sergio R

2010-08-04

At 150 kDa, antibodies of the IgG class are too large for their structure to be determined with current NMR methodologies. Because of hinge-region flexibility, it is difficult to obtain atomic-level structural information from the crystal, and questions regarding antibody structure and dynamics in solution remain unaddressed. Here we describe the construction of a model of a human IgG1 monoclonal antibody (trastuzumab) from the crystal structures of fragments. We use a combination of molecular-dynamics (MD) simulation, continuum hydrodynamics modeling, and experimental diffusion measurements to explore antibody behavior in aqueous solution. Hydrodynamic modeling provides a link between the atomic-level details of MD simulation and the size- and shape-dependent data provided by hydrodynamic measurements. Eight independent 40 ns MD trajectories were obtained with the AMBER program suite. The ensemble average of the computed transport properties over all of the MD trajectories agrees remarkably well with the value of the translational diffusion coefficient obtained with dynamic light scattering at 20 degrees C and 27 degrees C, and the intrinsic viscosity measured at 20 degrees C. Therefore, our MD results likely represent a realistic sampling of the conformational space that an antibody explores in aqueous solution. 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Implementation of Finite Volume based Navier Stokes Algorithm Within General Purpose Flow Network Code

NASA Technical Reports Server (NTRS)

Schallhorn, Paul; Majumdar, Alok

2012-01-01

This paper describes a finite volume based numerical algorithm that allows multi-dimensional computation of fluid flow within a system level network flow analysis. There are several thermo-fluid engineering problems where higher fidelity solutions are needed that are not within the capacity of system level codes. The proposed algorithm will allow NASA's Generalized Fluid System Simulation Program (GFSSP) to perform multi-dimensional flow calculation within the framework of GFSSP s typical system level flow network consisting of fluid nodes and branches. The paper presents several classical two-dimensional fluid dynamics problems that have been solved by GFSSP's multi-dimensional flow solver. The numerical solutions are compared with the analytical and benchmark solution of Poiseulle, Couette and flow in a driven cavity.

A 3-D Coupled CFD-DSMC Solution Method With Application to the Mars Sample Return Orbiter

NASA Technical Reports Server (NTRS)

Glass, Christopher E.; Gnoffo, Peter A.

2000-01-01

A method to obtain coupled Computational Fluid Dynamics-Direct Simulation Monte Carlo (CFD-DSMC), 3-D flow field solutions for highly blunt bodies at low incidence is presented and applied to one concept of the Mars Sample Return Orbiter vehicle as a demonstration of the technique. CFD is used to solve the high-density blunt forebody flow defining an inflow boundary condition for a DSMC solution of the afterbody wake flow. By combining the two techniques in flow regions where most applicable, the entire mixed flow field is modeled in an appropriate manner.

A general algorithm using finite element method for aerodynamic configurations at low speeds

NASA Technical Reports Server (NTRS)

Balasubramanian, R.

1975-01-01

A finite element algorithm for numerical simulation of two-dimensional, incompressible, viscous flows was developed. The Navier-Stokes equations are suitably modelled to facilitate direct solution for the essential flow parameters. A leap-frog time differencing and Galerkin minimization of these model equations yields the finite element algorithm. The finite elements are triangular with bicubic shape functions approximating the solution space. The finite element matrices are unsymmetrically banded to facilitate savings in storage. An unsymmetric L-U decomposition is performed on the finite element matrices to obtain the solution for the boundary value problem.

Tracer Studies In Laboratory Beach Simulating Tidal Influences

EPA Science Inventory

Bioremediation of oil spills on tidally influenced beaches commonly involves the addition of a nutrient solution to the contaminated region of the beach at low tide to stimulate the growth of indigenous oil-degrading bacteria. Maximizing the residentce time of nutrients in the be...

Solar Corona Simulation Model With Positivity-preserving Property

NASA Astrophysics Data System (ADS)

Feng, X. S.

2015-12-01

Positivity-preserving is one of crucial problems in solar corona simulation. In such numerical simulation of low plasma β region, keeping density and pressure is a first of all matter to obtain physical sound solution. In the present paper, we utilize the maximum-principle-preserving flux limiting technique to develop a class of second order positivity-preserving Godunov finite volume HLL methods for the solar wind plasma MHD equations. Based on the underlying first order building block of positivity preserving Lax-Friedrichs, our schemes, under the constrained transport (CT) and generalized Lagrange multiplier (GLM) framework, can achieve high order accuracy, a discrete divergence-free condition and positivity of the numerical solution simultaneously without extra CFL constraints. Numerical results in four Carrington rotation during the declining, rising, minimum and maximum solar activity phases are provided to demonstrate the performance of modeling small plasma beta with positivity-preserving property of the proposed method.

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.

[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(-).

Application of a fast Newton-Krylov solver for equilibrium simulations of phosphorus and oxygen

NASA Astrophysics Data System (ADS)

Fu, Weiwei; Primeau, François

2017-11-01

Model drift due to inadequate spinup is a serious problem that complicates the interpretation of climate change simulations. Even after a 300 year spinup we show that solutions are not only still drifting but often drifting away from their eventual equilibrium over large parts of the ocean. Here we present a Newton-Krylov solver for computing cyclostationary equilibrium solutions of a biogeochemical model for the cycling of phosphorus and oxygen. In addition to using previously developed preconditioning strategies - time-averaging and coarse-graining the Jacobian matrix - we also introduce a new strategy: the adiabatic elimination of a fast variable (particulate organic phosphorus) by slaving it to a slow variable (dissolved inorganic phosphorus). We use transport matrices derived from the Community Earth System Model (CESM) with a nominal horizontal resolution of 1° × 1° and 60 vertical levels to implement and test the solver. We find that the new solver obtains seasonally-varying equilibrium solutions with no visible drift using no more than 80 simulation years.

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.

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 small-sized, low-contrast regions is important for dose calculation.« less

SIERRA Low Mach Module: Fuego User Manual Version 4.46.

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

Sierra Thermal/Fluid Team

2017-09-01

The SIERRA Low Mach Module: Fuego along with the SIERRA Participating Media Radiation Module: Syrinx, henceforth referred to as Fuego and Syrinx, respectively, are the key elements of the ASCI fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Syrinx represents the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the coremore » architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.« less

SIERRA Low Mach Module: Fuego Theory Manual Version 4.44

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

Sierra Thermal /Fluid Team

2017-04-01

The SIERRA Low Mach Module: Fuego along with the SIERRA Participating Media Radiation Module: Syrinx, henceforth referred to as Fuego and Syrinx, respectively, are the key elements of the ASCI fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Syrinx represents the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the coremore » architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.« less

SIERRA Low Mach Module: Fuego Theory Manual Version 4.46.

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

Sierra Thermal/Fluid Team

The SIERRA Low Mach Module: Fuego along with the SIERRA Participating Media Radiation Module: Syrinx, henceforth referred to as Fuego and Syrinx, respectively, are the key elements of the ASCI fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Syrinx represents the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the coremore » architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.« less

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.

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.

Generation of energy

DOEpatents

Kalina, Alexander I.

1984-01-01

A method of generating energy which comprises utilizing relatively lower temperature available heat to effect partial distillation of at least portion of a multicomponent working fluid stream at an intermediate pressure to generate working fluid fractions of differing compositions. The fractions are used to produce at least one main rich solution which is relatively enriched with respect to the lower boiling component, and to produce at least one lean solution which is relatively improverished with respect to the lower boiling component. The pressure of the main rich solution is increased whereafter it is evaporated to produce a charged gaseous main working fluid. The main working fluid is expanded to a low pressure level to release energy. The spent low pressure level working fluid is condensed in a main absorption stage by dissolving with cooling in the lean solution to regenerate an initial working fluid for reuse.

Molecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations.

PubMed

Troitzsch, R Z; Vass, H; Hossack, W J; Martyna, G J; Crain, J

2008-04-10

Free proline amino acid is a natural cryoprotectant expressed by numerous organisms under low-temperature stress. Previous reports have suggested that complex assemblies underlie its functional properties. We investigate here aqueous proline solutions as a function of temperature using combinations of Raman spectroscopy, Rayleigh-Brillouin light scattering, and molecular dynamics simulations with the view to revealing the molecular origins of the mixtures' functionality as a cryoprotectant. The evolution of the Brillouin frequency shifts and line widths with temperature shows that, above a critical proline concentration, the water-like dynamics is suppressed and viscoelastic behavior emerges: Here, the Landau-Placzek ratio also shows a temperature-independent maximum arising from concentration fluctuations. Molecular dynamics simulations reveal that the water-water correlations in the mixtures depend much more weakly on temperature than does bulk water. By contrast, the water OH Raman bands exhibit strong red-shifts on cooling similar to those seen in ices; however, no evidence of ice lattice phonons is observed in the low-frequency spectrum. We attribute this primarily to enhanced proline-water hydrogen bonding. In general, the picture that emerges is that aqueous proline is a heterogeneous mixture on molecular length scales (characterized by significant concentration fluctuations rather than well-defined aggregates). Simulations reveal that proline also appears to suppress the normal dependence of water structure on temperature and preserves the ambient-temperature correlations even in very cold solutions. The water structure in cold proline solutions therefore appears to be similar to that at a higher effective temperature. This, coupled with the emergence of glassy dynamics offers a molecular explanation for the functional properties of proline as a cryoprotectant without the need to invoke previously proposed complex aggregates.

Numerical Simulations of Hypersonic Boundary Layer Transition

NASA Astrophysics Data System (ADS)

Bartkowicz, Matthew David

Numerical schemes for supersonic flows tend to use large amounts of artificial viscosity for stability. This tends to damp out the small scale structures in the flow. Recently some low-dissipation methods have been proposed which selectively eliminate the artificial viscosity in regions which do not require it. This work builds upon the low-dissipation method of Subbareddy and Candler which uses the flux vector splitting method of Steger and Warming but identifies the dissipation portion to eliminate it. Computing accurate fluxes typically relies on large grid stencils or coupled linear systems that become computationally expensive to solve. Unstructured grids allow for CFD solutions to be obtained on complex geometries, unfortunately, it then becomes difficult to create a large stencil or the coupled linear system. Accurate solutions require grids that quickly become too large to be feasible. In this thesis a method is proposed to obtain more accurate solutions using relatively local data, making it suitable for unstructured grids composed of hexahedral elements. Fluxes are reconstructed using local gradients to extend the range of data used. The method is then validated on several test problems. Simulations of boundary layer transition are then performed. An elliptic cone at Mach 8 is simulated based on an experiment at the Princeton Gasdynamics Laboratory. A simulated acoustic noise boundary condition is imposed to model the noisy conditions of the wind tunnel and the transitioning boundary layer observed. A computation of an isolated roughness element is done based on an experiment in Purdue's Mach 6 quiet wind tunnel. The mechanism for transition is identified as an instability in the upstream separation region and a comparison is made to experimental data. In the CFD a fully turbulent boundary layer is observed downstream.

ELTs adaptive optics for multi-objects 3D spectroscopy: key parameters and design rules

NASA Astrophysics Data System (ADS)

Neichel, B.; Conan, J.-M.; Fusco, T.; Gendron, E.; Puech, M.; Rousset, G.; Hammer, F.

2006-06-01

In the last few years, new Adaptive Optics [AO] techniques have emerged to answer new astronomical challenges: Ground-Layer AO [GLAO] and Multi-Conjugate AO [MCAO] to access a wider Field of View [FoV], Multi-Object AO [MOAO] for the simultaneous observation of several faint galaxies, eXtreme AO [XAO] for the detection of faint companions. In this paper, we focus our study to one of these applications : high red-shift galaxy observations using MOAO techniques in the framework of Extremely Large Telescopes [ELTs]. We present the high-level specifications of a dedicated instrument. We choose to describe the scientific requirements with the following criteria : 40% of Ensquared Energy [EE] in H band (1.65μm) and in an aperture size from 25 to 150 mas. Considering these specifications we investigate different AO solutions thanks to Fourier based simulations. Sky Coverage [SC] is computed for Natural and Laser Guide Stars [NGS, LGS] systems. We show that specifications are met for NGS-based systems at the cost of an extremely low SC. For the LGS approach, the option of low order correction with a faint NGS is discussed. We demonstrate that, this last solution allows the scientific requirements to be met together with a quasi full SC.

Program Code Generator for Cardiac Electrophysiology Simulation with Automatic PDE Boundary Condition Handling

PubMed Central

Punzalan, Florencio Rusty; Kunieda, Yoshitoshi; Amano, Akira

2015-01-01

Clinical and experimental studies involving human hearts can have certain limitations. Methods such as computer simulations can be an important alternative or supplemental tool. Physiological simulation at the tissue or organ level typically involves the handling of partial differential equations (PDEs). Boundary conditions and distributed parameters, such as those used in pharmacokinetics simulation, add to the complexity of the PDE solution. These factors can tailor PDE solutions and their corresponding program code to specific problems. Boundary condition and parameter changes in the customized code are usually prone to errors and time-consuming. We propose a general approach for handling PDEs and boundary conditions in computational models using a replacement scheme for discretization. This study is an extension of a program generator that we introduced in a previous publication. The program generator can generate code for multi-cell simulations of cardiac electrophysiology. Improvements to the system allow it to handle simultaneous equations in the biological function model as well as implicit PDE numerical schemes. The replacement scheme involves substituting all partial differential terms with numerical solution equations. Once the model and boundary equations are discretized with the numerical solution scheme, instances of the equations are generated to undergo dependency analysis. The result of the dependency analysis is then used to generate the program code. The resulting program code are in Java or C programming language. To validate the automatic handling of boundary conditions in the program code generator, we generated simulation code using the FHN, Luo-Rudy 1, and Hund-Rudy cell models and run cell-to-cell coupling and action potential propagation simulations. One of the simulations is based on a published experiment and simulation results are compared with the experimental data. We conclude that the proposed program code generator can be used to generate code for physiological simulations and provides a tool for studying cardiac electrophysiology. PMID:26356082

Tornadogenesis in Simulated Supercells from VORTEX2 Environments

NASA Astrophysics Data System (ADS)

Coffer, Brice Evan

Despite an increased understanding of the environments that favor tornado formation, a high false-alarmrate for tornado warnings still exists. The composite near-stormenvironments of nontornadic and tornadic supercells sampled during the second Verification of the Origins of Rotation in Tornadoes Experiment (VORTEX2) both appear to be generally favorable for supercells and tornadoes. It has not been clear whether small differences between the two environments (e.g., more streamwise horizontal vorticity in the lowest few hundred meters above the ground in the tornadic composite) are actually determinative of storms' tornadic potential. From the VORTEX2 composite environments, simulations of a nontornadic and a tornadic supercell are used to investigate storm-scale differences that ultimately favor tornadogenesis or tornadogenesis failure. Both environments produce strong supercells with robust mid-level mesocyclones and hook echoes, though the tornadic supercell has a more intense low-level updraft and develops a tornado-like vortex exceeding the EF3 wind speed threshold. In contrast, the nontornadic supercell only produces shallow vortices, which never reach the EF0 wind speed threshold. Even though the nontornadic supercell readily produces subtornadic surface vortices, these vortices fail to be stretched by the low-level updraft. This is due to a disorganized low-level mesocyclone caused by predominately crosswise vorticity in the lowest few hundred meters above ground level within the nontornadic environment. In contrast, the tornadic supercell ingests predominately streamwise horizontal vorticity, which promotes a strong low-level mesocyclone with enhanced dynamic lifting and stretching of surface vertical vorticity. These results support the idea that larger streamwise vorticity leads to a more intense low-level mesocyclone, whereas predominately crosswise vorticity yields a less favorable configuration of the low-level mesocyclone for tornadogenesis. Since it is known that not every stormin seemingly favorable environments is tornadic, either our knowledge of environmental controls on tornadoes is incomplete, or there are factors beyond the environment that determine whether a supercell produces a tornado or not. In other words, tornado formation could be a volatile process that is largely internal to each storm. To assess this, an ensemble of thirty supercell simulations was constructed based on small variations to the nontornadic and tornadic environmental profiles composited from VORTEX2. All simulations produce distinct supercells despite occurring in similar environments. Both the tornadic and nontornadic ensemble members possess ample subtornadic surface vertical vorticity; the determinative factor is whether this vorticity can be converged and stretched by the low-level updraft. Each of the fifteen members in the tornadic VORTEX2 ensemble produces a long-track, intense tornado. Although there are notable differences in the precipitation and near-surface buoyancy fields, each stormfeatures strong dynamic lifting of surface air with vertical vorticity. This lifting is due to a steady low-level mesocyclone, which is linked to the ingestion of predominately streamwise environmental vorticity. In contrast, each nontornadic VORTEX2 simulation features a supercell with a disorganized low-level mesocyclone, due to crosswise vorticity in the lowest few hundred meters in the nontornadic environment. This generally leads to insufficient dynamic lifting and stretching to accomplish tornadogenesis. Even so, forty percent of the nontornadic VORTEX2 ensemble members becomeweakly tornadic. This implies that chaotic within-stormdetails can still play a role, and occasionally lead to marginally tornadic vortices in suboptimal storms. It is also unclear whether systematically varying the lower-tropospheric horizontal vorticity will yield a "tipping point" between nontornadic and tornadic supercells. Additional simulations have been conducted where the environment is systematically varied between the nontornadic and tornadic VORTEX2 composite profiles. The low-level wind profiles are linearly interpolated between the two composites (20/40/60/80%). The interpolated VORTEX2 simulations show that increasing lower tropospheric SRH leads to progressively more organized low-level mesocyclones and a higher probability of tornadic supercells, regardless of the upper-level winds or thermodynamic profile. The mean 0 - 500mSRH value where supercells are consistently tornadic for all the VORTEX2 interpolated simulations is 110m2 s-2. Supercells transitioned from nontornadic to tornadic when at least 40% of the tornadic low-level wind profile was introduced. This transition could not be attributed to warmer outflow temperatures nor the availability of subtornadic vertical vorticity within the hook echo. Instead, the low-level updraft was once again the discriminating factor, as a robust updraft is present directly overtop of the hook echo in each of the tornadic supercells. The fundamental feature of the nontornadic supercells is the low-level updrafts are generally disorganized, with pockets of descent present in the weak echo region. (Abstract shortened by ProQuest.).

CHARACTERIZATION OF ACTINIDES IN SIMULATED ALKALINE TANK WASTE SLUDGES AND LEACHATES

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

Nash, Kenneth L.

In this project, both the fundamental chemistry of actinides in alkaline solutions (relevant to those present in Hanford-style waste storage tanks), and their dissolution from sludge simulants (and interactions with supernatants) have been investigated under representative sludge leaching procedures. The leaching protocols were designed to go beyond conventional alkaline sludge leaching limits, including the application of acidic leachants, oxidants and complexing agents. The simulant leaching studies confirm in most cases the basic premise that actinides will remain in the sludge during leaching with 2-3 M NaOH caustic leach solutions. However, they also confirm significant chances for increased mobility of actinidesmore » under oxidative leaching conditions. Thermodynamic data generated improves the general level of experiemental information available to predict actinide speciation in leach solutions. Additional information indicates that improved Al removal can be achieved with even dilute acid leaching and that acidic Al(NO3)3 solutions can be decontaminated of co-mobilized actinides using conventional separations methods. Both complexing agents and acidic leaching solutions have significant potential to improve the effectiveness of conventional alkaline leaching protocols. The prime objective of this program was to provide adequate insight into actinide behavior under these conditions to enable prudent decision making as tank waste treatment protocols develop.« less

Decoupling of bilayer leaflets under gas supersaturation: nitrogen nanobubbles in a membrane and their implication in decompression sickness

NASA Astrophysics Data System (ADS)

Li, Jing; Zhang, Xianren; Cao, Dapeng

2018-05-01

Decompression sickness (also known as diver’s sickness) is a disease that arises from the formation of a bubble inside the body caused by rapid decompression from high atmospheric pressures. However, the nature of pre-existing micronuclei that are proposed for interpreting the formation and growth of the bubble, as well as their very existence, is still highly controversial. In this work, atomistic molecular dynamics simulations are employed to investigate the nucleation of gas bubbles under the condition of nitrogen supersaturation, in the presence of a lipid bilayer and lipid micelle representing other macromolecules with a smaller hydrophobic region. Our simulation results demonstrate that by crossing a small energy barrier, excess nitrogen molecules can enter the lipid bilayer nearly spontaneously, for which the hydrophobic core serves as a potential well for gas enrichment. At a rather low nitrogen supersaturation, gas molecules in the membrane are dispersed in the hydrophobic region of the bilayer, with a slight increase in membrane thickness. But as the level of gas supersaturation reaches a threshold, the accumulation of N2 molecules in the bilayer center causes the two leaflets to be decoupled and the formation of nanobubbles. Therefore, we propose a nucleation mechanism for bubble formation in a supersaturated solution of inert gas: a cell membrane acts as a potential well for gas enrichment, being an ideal location for forming nanobubbles that induce membrane damage at a high level of gas supersaturation. As opposed to previous models, the new mechanism involves forming gas nuclei in a very low-tension hydrophobic environment, and thus a rather low energy barrier is required and pre-existing bubble micronuclei are not needed.

Atomization of coal water mixtures: evaluation of fuel nozzles and a cellulose gum simulant

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

Rosfjord, T.J.

1985-03-01

An experimental evaluation of four air-assist fuel nozzles has been conducted to determine atomization levels of coal-water mixture (CWM) fuels at operating conditions simulating a high pressure combustor. Two of the nozzles were commercial units marketed for use in atmospheric burners, while two nozzles were specially designed for CWM operation in a high pressure combustor. Sprays from all four injectors were characterized in tests performed over a range of liquid and air flowrates. Most of the tests were performed using a cellulose-gum water solution prepared to match the viscosity and drip characteristics of an available CWM. Atomization data acquired frommore » a limited test series using the CWM were found to be properly represented by the gum solution data. High levels of atomization (SMD about 10 micron) were achieved by two of the nozzles - one commercial unit and one special unit - at an assist airflow level corresponding to a nozzle air-fuel ratio between 0.6 - 0.8.« less

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 are presented in chart form. In addition, this last method is currently tested for the problem of floods by groundwater level rise.

Longitudinal Trend in Lipid Profile of Incident Peritoneal Dialysis Patients is Not Influenced by the Use of Biocompatible Solutions

PubMed Central

Cho, Yeoungjee; Büchel, Janine; Steppan, Sonja; Passlick-Deetjen, Jutta; Hawley, Carmel M.; Dimeski, Goce; Clarke, Margaret; Johnson, David W.

2016-01-01

♦ Background: The longitudinal trends of lipid parameters and the impact of biocompatible peritoneal dialysis (PD) solutions on these levels remain to be fully defined. The present study aimed to a) evaluate the influence of neutral pH, low glucose degradation product (GDP) PD solutions on serum lipid parameters, and b) explore the capacity of lipid parameters (total cholesterol [TC], triglyceride [TG], high density lipoprotein [HDL], TC/HDL, low density lipoprotein [LDL], very low density lipoprotein [VLDL]) to predict cardiovascular events (CVE) and mortality in PD patients. ♦ Methods: The study included 175 incident participants from the balANZ trial with at least 1 stored serum sample. A composite CVE score was used as a primary clinical outcome measure. Multilevel linear regression and Poisson regression models were fitted to describe the trend of lipid parameters over time and its ability to predict composite CVE, respectively. ♦ Results: Small but statistically significant increases in serum TG (coefficient 0.006, p < 0.001), TC/HDL (coefficient 0.004, p = 0.001), and VLDL cholesterol (coefficient 0.005, p = 0.001) levels and a decrease in the serum HDL cholesterol levels (coefficient −0.004, p = 0.009) were observed with longer time on PD, whilst the type of PD solution (biocompatible vs standard) received had no significant effect on these levels. Peritoneal dialysis glucose exposure was significantly associated with trends in TG, TC/HDL, HDL and VLDL levels. Baseline lipid parameter levels were not predictive of composite CVEs or all-cause mortality. ♦ Conclusion: Serum TG, TC/HDL, and VLDL levels increased and the serum HDL levels decreased with increasing PD duration. None of the lipid parameters were significantly modified by biocompatible PD solution use over the time period studied or predictive of composite CVE or mortality. PMID:26429421

Simulation of saltwater movement in the Upper Floridan aquifer in the Savannah, Georgia-Hilton Head Island, South Carolina, area, predevelopment-2004, and projected movement for 2000 pumping conditions

USGS Publications Warehouse

Provost, Alden M.; Payne, Dorothy F.; Voss, Clifford I.

2006-01-01

A digital model was developed to simulate ground-water flow and solute transport for the Upper Floridan aquifer in the Savannah, Georgia-Hilton Head Island, South Carolina, area. The model was used to (1) simulate trends of saltwater intrusion from predevelopment to the present day (1885-2004), (2) project these trends from the present day into the future, and (3) evaluate the relative influence of different assumptions regarding initial and boundary conditions and physical properties. The model is based on a regional, single-density ground-water flow model of coastal Georgia and adjacent parts of South Carolina and Florida. Variable-density ground-water flow and solute transport were simulated using the U.S. Geological Survey finite-element, variable-density solute-transport simulator SUTRA, 1885-2004. The model comprises seven layers: the surficial aquifer system, the Brunswick aquifer system, the Upper Floridan aquifer, the Lower Floridan aquifer, and the intervening confining units. The model was calibrated to September 1998 water levels, for single-density freshwater conditions, then refined using variable density and chloride concentration to give a reasonable match to the trend in the chloride distribution in the Upper Floridan aquifer inferred from field measurements of specific conductance made during 2000, 2002, 2003, and 2004. The model was modified to simulate solute transport by allowing saltwater to enter the system through localized areas near the northern end of Hilton Head Island, at Pinckney Island, and near the Colleton River, and was calibrated to match chloride concentrations inferred from field measurements of specific conductance. This simulation is called the 'Base Case.'

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.

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.

Simulation of bipolar charge transport in nanocomposite polymer films

NASA Astrophysics Data System (ADS)

Lean, Meng H.; Chu, Wei-Ping L.

2015-03-01

This paper describes 3D particle-in-cell simulation of bipolar charge injection and transport through nanocomposite film comprised of ferroelectric ceramic nanofillers in an amorphous polymer matrix. The classical electrical double layer (EDL) model for a monopolar core is extended (eEDL) to represent the nanofiller by replacing it with a dipolar core. Charge injection at the electrodes assumes metal-polymer Schottky emission at low to moderate fields and Fowler-Nordheim tunneling at high fields. Injected particles migrate via field-dependent Poole-Frenkel mobility and recombine with Monte Carlo selection. The simulation algorithm uses a boundary integral equation method for solution of the Poisson equation coupled with a second-order predictor-corrector scheme for robust time integration of the equations of motion. The stability criterion of the explicit algorithm conforms to the Courant-Friedrichs-Levy limit assuring robust and rapid convergence. The model is capable of simulating a wide dynamic range spanning leakage current to pre-breakdown. Simulation results for BaTiO3 nanofiller in amorphous polymer matrix indicate that charge transport behavior depend on nanoparticle polarization with anti-parallel orientation showing the highest leakage conduction and therefore lowest level of charge trapping in the interaction zone. Charge recombination is also highest, at the cost of reduced leakage conduction charge. The eEDL model predicts the meandering pathways of charge particle trajectories.

Size effects of pore density and solute size on water osmosis through nanoporous membrane.

PubMed

Zhao, Kuiwen; Wu, Huiying

2012-11-15

Understanding the behavior of osmotic transport across nanoporous membranes at molecular level is critical to their design and applications, and it is also beneficial to the comprehension of the mechanism of biological transmembrane transport processes. Pore density is an important parameter for nanoporous membranes. To better understand the influence of pore density on osmotic transport, we have performed systematic molecular dynamics simulations on water osmosis across nanoporous membranes with different pore densities (i.e., number of pores per unit area of membrane). The simulation results reveal that significant size effects occur when the pore density is so high that the center-to-center distance between neighboring nanopores is comparable to the solute size. The size effects are independent of the pore diameter and solute concentration. A simple quantitative correlation between pore density, solute size, and osmotic flux has been established. The results are excellently consistent with the theoretical predictions. It is also shown that solute hydration plays an important role in real osmotic processes. Solute hydration strengthens the size effects of pore density on osmotic processes due to the enlarged effective solute size induced by hydration. The influence of pore density, solute size, and solute hydration on water osmosis through nanoporous membranes can be introduced to eliminate the deviations of real osmotic processes from ideal behavior.

Parallel 3D Multi-Stage Simulation of a Turbofan Engine

NASA Technical Reports Server (NTRS)

Turner, Mark G.; Topp, David A.

1998-01-01

A 3D multistage simulation of each component of a modern GE Turbofan engine has been made. An axisymmetric view of this engine is presented in the document. This includes a fan, booster rig, high pressure compressor rig, high pressure turbine rig and a low pressure turbine rig. In the near future, all components will be run in a single calculation for a solution of 49 blade rows. The simulation exploits the use of parallel computations by using two levels of parallelism. Each blade row is run in parallel and each blade row grid is decomposed into several domains and run in parallel. 20 processors are used for the 4 blade row analysis. The average passage approach developed by John Adamczyk at NASA Lewis Research Center has been further developed and parallelized. This is APNASA Version A. It is a Navier-Stokes solver using a 4-stage explicit Runge-Kutta time marching scheme with variable time steps and residual smoothing for convergence acceleration. It has an implicit K-E turbulence model which uses an ADI solver to factor the matrix. Between 50 and 100 explicit time steps are solved before a blade row body force is calculated and exchanged with the other blade rows. This outer iteration has been coined a "flip." Efforts have been made to make the solver linearly scaleable with the number of blade rows. Enough flips are run (between 50 and 200) so the solution in the entire machine is not changing. The K-E equations are generally solved every other explicit time step. One of the key requirements in the development of the parallel code was to make the parallel solution exactly (bit for bit) match the serial solution. This has helped isolate many small parallel bugs and guarantee the parallelization was done correctly. The domain decomposition is done only in the axial direction since the number of points axially is much larger than the other two directions. This code uses MPI for message passing. The parallel speed up of the solver portion (no 1/0 or body force calculation) for a grid which has 227 points axially.

Measurement of amyloid formation by turbidity assay-seeing through the cloud.

PubMed

Zhao, Ran; So, Masatomo; Maat, Hendrik; Ray, Nicholas J; Arisaka, Fumio; Goto, Yuji; Carver, John A; Hall, Damien

2016-01-01

Detection of amyloid growth is commonly carried out by measurement of solution turbidity, a low-cost assay procedure based on the intrinsic light scattering properties of the protein aggregate. Here, we review the biophysical chemistry associated with the turbidimetric assay methodology, exploring the reviewed literature using a series of pedagogical kinetic simulations. In turn, these simulations are used to interrogate the literature concerned with in vitro drug screening and the assessment of amyloid aggregation mechanisms.

STRONTIUM-90 LIQUID CONCENTRATION SOLUBILITY CORRELATION IN THE HANFORD TANK WASTE OPERATIONS SIMULATOR

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

HOHL, T.; PLACE, D.; WITTMAN, R.

2004-08-05

A new correlation was developed to estimate the concentration of strontium-90 in a waste solution based on total organic carbon. This correlation replaces the strontium-90 wash factors, and when applied in the Hanford Tank Waste Operations Simulator, significantly reduced the estimated quantity of strontium-90 in the delivered low-activity waste feed. This is thought to be a more realistic estimate of strontium-90 than using the wash-factor method.

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.

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1994-01-01

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

From in silica to in silico: retention thermodynamics at solid-liquid interfaces.

PubMed

El Hage, Krystel; Bemish, Raymond J; Meuwly, Markus

2018-06-28

The dynamics of solvated molecules at the solid/liquid interface is essential for a molecular-level understanding for the solution thermodynamics in reversed phase liquid chromatography (RPLC). The heterogeneous nature of the systems and the competing intermolecular interactions makes solute retention in RPLC a surprisingly challenging problem which benefits greatly from modelling at atomistic resolution. However, the quality of the underlying computational model needs to be sufficiently accurate to provide a realistic description of the energetics and dynamics of systems, especially for solution-phase simulations. Here, the retention thermodynamics and the retention mechanism of a range of benzene-derivatives in C18 stationary-phase chains in contact with water/methanol mixtures is studied using point charge (PC) and multipole (MTP) electrostatic models. The results demonstrate that free energy simulations with a faithful MTP representation of the computational model provide quantitative and molecular level insight into the thermodynamics of adsorption/desorption in chromatographic systems while a conventional PC representation fails in doing so. This provides a rational basis to develop more quantitative and validated models for the optimization of separation systems.

Effect of the interfacial tension and ionic strength on the thermodynamic barrier associated to the benzocaine insertion into a cell membrane.

PubMed

López Cascales, J J; Oliveira Costa, S D

2013-02-01

The insertion of local anaesthetics into a cell membrane is a key aspect for explaining their activity at a molecular level. It has been described how the potency and response time of local anaesthetics is improved (for clinical applications) when they are dissolved in a solution of sodium bicarbonate. With the aim of gaining insight into the physico-chemical principles that govern the action mechanism of these drugs at a molecular level, simulations of benzocaine in binary lipid bilayers formed by DPPC/DPPS were carried out for different ionic strengths of the aqueous solution. From these molecular dynamic simulations, we observed how the thermodynamic barrier associated with benzocaine insertion into the lipid bilayers diminished exponentially as the fraction of DPPS in the bilayer increased, especially when the ionic strength of the aqueous solution increased. In line with these results, we also observed how this thermodynamic barrier diminished exponentially with the phospholipid/water interfacial tension. Copyright © 2012 Elsevier B.V. All rights reserved.

Extreme groundwater levels caused by extreme weather conditions - the highest ever measured groundwater levels in Middle Germany and their management

NASA Astrophysics Data System (ADS)

Reinstorf, F.; Kramer, S.; Koch, T.; Pfützner, B.

2017-12-01

Extreme weather conditions during the years 2009 - 2011 in combination with changes in the regional water management led to maximum groundwater levels in large areas of Germany in 2011. This resulted in extensive water logging, with problems especially in urban areas near rivers, where water logging produced huge problems for buildings and infrastructure. The acute situation still exists in many areas and requires the development of solution concepts. Taken the example of the Elbe-Saale-Region in the Federal State of Saxony-Anhalt, were a pilot research project was carried out, the analytical situation, the development of a management tool and the implementation of a groundwater management concept are shown. The central tool is a coupled water budget - groundwater flow model. In combination with sophisticated multi-scale parameter estimation, a high-resolution groundwater level simulation was carried out. A decision support process with an intensive stakeholder interaction combined with high-resolution simulations enables the development of a management concept for extreme groundwater situations in consideration of sustainable and environmentally sound solutions mainly on the base of passive measures.

Computerized Planning of Cryosurgery Using Bubble Packing: An Experimental Validation on a Phantom Material

PubMed Central

Rossi, Michael R.; Tanaka, Daigo; Shimada, Kenji; Rabin, Yoed

2009-01-01

The current study focuses on experimentally validating a planning scheme based on the so-called bubble-packing method. This study is a part of an ongoing effort to develop computerized planning tools for cryosurgery, where bubble packing has been previously developed as a means to find an initial, uniform distribution of cryoprobes within a given domain; the so-called force-field analogy was then used to move cryoprobes to their optimum layout. However, due to the high quality of the cryoprobes’ distribution, suggested by bubble packing and its low computational cost, it has been argued that a planning scheme based solely on bubble packing may be more clinically relevant. To test this argument, an experimental validation is performed on a simulated cross-section of the prostate, using gelatin solution as a phantom material, proprietary liquid-nitrogen based cryoprobes, and a cryoheater to simulate urethral warming. Experimental results are compared with numerically simulated temperature histories resulting from planning. Results indicate an average disagreement of 0.8 mm in identifying the freezing front location, which is an acceptable level of uncertainty in the context of prostate cryosurgery imaging. PMID:19885373

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

PubMed

Bernetti, Mattia; Masetti, Matteo; Pietrucci, Fabio; Blackledge, Martin; Jensen, Malene Ringkjobing; Recanatini, Maurizio; Mollica, Luca; Cavalli, Andrea

2017-10-19

Intrinsically disordered proteins (IDPs) are emerging as an important class of the proteome. Being able to interact with different molecular targets, they participate in many physiological and pathological activities. However, due to their intrinsically heterogeneous nature, determining the equilibrium properties of IDPs is still a challenge for biophysics. Herein, we applied state-of-the-art enhanced sampling methods to Sev N TAIL , a test case of IDPs, and constructed a bin-based kinetic model to unveil the underlying kinetics. To validate our simulation strategy, we compared the predicted NMR properties against available experimental data. Our simulations reveal a rough free-energy surface comprising multiple local minima, which are separated by low energy barriers. Moreover, we identified interconversion rates between the main kinetic states, which lie in the sub-μs time scales, as suggested in previous works for Sev N TAIL . Therefore, the emerging picture is in agreement with the atomic-level properties possessed by the free IDP in solution. By providing both a thermodynamic and kinetic characterization of this IDP test case, our study demonstrates how computational methods can be effective tools for studying this challenging class of proteins.

Influence of Dosage Form on the Intravitreal Pharmacokinetics of Diclofenac

PubMed Central

Durairaj, Chandrasekar; Kim, Stephen J.; Edelhauser, Henry F.; Shah, Jaymin C.; Kompella, Uday B.

2009-01-01

Purpose To prepare a suspension form of diclofenac and compare the influence of the injected form (suspension versus solution) on the intravitreal pharmacokinetics of diclofenac in Dutch belted pigmented rabbits. Methods Diclofenac acid was prepared and characterized in a suspension formulation. Rabbit eyes were injected with either diclofenac sodium solution (0.3 mg) or diclofenac acid suspension (10 mg) prepared in 0.1 mL balanced salt solution. Rabbits were killed at regular time intervals, the eyes enucleated, and drug content quantified in the vitreous humor and retina-choroid tissue by high-performance liquid chromatography. Pharmacokinetic models were developed for both the dosage forms, and simulations were performed for different doses. Results Diclofenac acid with an approximate 5-μm particle size exhibited 3.5-fold lower solubility in vitreous humor, when compared with its sodium salt. The estimated settling velocity of the suspension in the vitreous humor was 3 cm/h. After diclofenac sodium salt solution injection, drug levels declined rapidly with no drug levels detectable after 24 hours in the vitreous humor and 4 hours in the RC. Throughout the assessed time course, drug levels were higher in the vitreous. However, sustained, high drug levels were observed in both the vitreous humor and the retina-choroid even on day 21 after diclofenac acid suspension injection, with retina-choroid drug levels being higher beginning at 0.25 hour. The elimination half-life of diclofenac suspension was 24 and 18 days in vitreous and retina-choroid, respectively, compared to 2.9 and 0.9 hours observed with diclofenac sodium. The pharmacokinetic models developed indicated a slow-release distribution or depot compartment for the diclofenac acid suspension in the posterior segment. Simulations indicated the inability of a 10-mg dose of diclofenac sodium solution to sustain drug levels in the vitreous beyond 11 days. Conclusions By choosing a less soluble form of a drug such as diclofenac acid, vitreous elimination half-life can be prolonged up to 24 days, potentially resulting in therapeutic levels in the posterior segment tissues for a few months. Higher detectable drug levels in the retina-choroid suggest rapid settling and persistent retention of suspension in retina-choroid tissue. PMID:19516015

A randomized controlled study of manikin simulator fidelity on neonatal resuscitation program learning outcomes.

PubMed

Curran, Vernon; Fleet, Lisa; White, Susan; Bessell, Clare; Deshpandey, Akhil; Drover, Anne; Hayward, Mark; Valcour, James

2015-03-01

The neonatal resuscitation program (NRP) has been developed to educate physicians and other health care providers about newborn resuscitation and has been shown to improve neonatal resuscitation skills. Simulation-based training is recommended as an effective modality for instructing neonatal resuscitation and both low and high-fidelity manikin simulators are used. There is limited research that has compared the effect of low and high-fidelity manikin simulators for NRP learning outcomes, and more specifically on teamwork performance and confidence. The purpose of this study was to examine the effect of using low versus high-fidelity manikin simulators in NRP instruction. A randomized posttest-only control group study design was conducted. Third year undergraduate medical students participated in NRP instruction and were assigned to an experimental group (high-fidelity manikin simulator) or control group (low-fidelity manikin simulator). Integrated skills station (megacode) performance, participant satisfaction, confidence and teamwork behaviour scores were compared between the study groups. Participants in the high-fidelity manikin simulator instructional group reported significantly higher total scores in overall satisfaction (p = 0.001) and confidence (p = 0.001). There were no significant differences in teamwork behaviour scores, as observed by two independent raters, nor differences on mandatory integrated skills station performance items at the p < 0.05 level. Medical students' reported greater satisfaction and confidence with high-fidelity manikin simulators, but did not demonstrate overall significantly improved teamwork or integrated skills station performance. Low and high-fidelity manikin simulators facilitate similar levels of objectively measured NRP outcomes for integrated skills station and teamwork performance.

Biosensing in a microelectrofluidic system using optical whispering-gallery mode spectroscopy

PubMed Central

Huang, Lei; Guo, Zhixiong

2011-01-01

Label-free detection of biomolecules using an optical whispering-gallery mode sensor in a microelectrofluidic channel is simulated. Negatively charged bovine serum albumin is considered as the model protein analyte. The analyte transport in aqueous solution is controlled by an externally applied electrical field. The finite element method is employed for solving the equations of the charged species transport, the Poisson equation of electric potential, the equations of conservation of momentum and energy, and the Helmholtz equations of electromagnetic waves. The adsorption process of the protein molecules on the microsensor head surface is monitored by the resonance frequency shifts. Frequency shift caused by temperature variation due to Joule heating is analyzed and found to be negligible. The induced shifts behave in a manner similar to Langmuir-like adsorption kinetics; but the time constant increases due to the presence of the external electrical field. A correlation of the frequency shift, the analyte feed concentration in the solution, and the applied voltage gradient is obtained, in which an excellent linear relationship between the frequency shift and the analyte concentration is revealed. The applied voltage gradient enhances significantly the analyte concentration in the vicinity of the sensor surface; thus, the sensor sensitivity which has a power function of the voltage gradient with exponent 2.85 in the controlled voltage range. Simulated detection of extremely low protein concentration to the pico-molar level is carried out. PMID:22662041

Preparation of porous yttrium oxide microparticles by gelation of ammonium alginate in aqueous solution containing yttrium ions.

PubMed

Kawashita, Masakazu; Matsui, Naoko; Li, Zhixia; Miyazaki, Toshiki

2010-06-01

Porous Y2O3 microparticles 500 microm in size were obtained, when 1 wt%-ammonium alginate aqueous solution was dropped into 0.5 M-YCl3 aqueous solution by a Pasteur pipette and the resultant gel microparticles were heat-treated at 1100 degrees C. Small pores less than 1 microm were formed in the microparticles by the heat treatment. The bulk density of the heat-treated microparticle was as low as 0.66 g cm(-3). The chemical durability of the heat-treated microparticles in simulated body fluid at pH = 6 and 7 was high enough for clinical application of in situ radiotherapy. Although the size of the microparticles should be decreased to around 25 microm using atomizing device such as spray gun for clinical application, we found that the porous Y2O3 microparticles with high chemical durability and low density can be obtained by utilizing gelation of ammonium alginate in YCl3 aqueous solution in this study.

Atomic oxygen effects on materials

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Rutledge, Sharon K.; Brady, Joyce A.; Merrow, James E.

1989-01-01

Understanding of the basic processes of atomic oxygen interaction is currently at a very elementary level. However, measurement of erosion yields, surface morphology, and optical properties for low fluences have brought about much progress in the past decade. Understanding the mechanisms and those factors that are important for proper simulation of low Earth orbit is at a much lower level of understanding. The ability to use laboratory simulations with confidence to quantifiably address the functional performance and durability of materials in low Earth orbit will be necessary to assure long-term survivability to the natural space environment.

Solute softening and defect generation during prismatic slip in magnesium alloys

NASA Astrophysics Data System (ADS)

Yi, Peng; Cammarata, Robert C.; Falk, Michael L.

2017-12-01

Temperature and solute effects on prismatic slip of 〈a〉 dislocations in Mg are studied using molecular dynamics simulation. Prismatic slip is controlled by the low mobility screw dislocation. The screw dislocation glides on the prismatic plane through alternating cross-slip between the basal plane and the prismatic plane. In doing so, it exhibits a locking-unlocking mechanism at low temperatures and a more continuous wavy propagation at high temperatures. The dislocation dissociates into partials on the basal plane and the constriction formation of the partials is identified to be the rate-limiting process for unlocking. In addition, the diffusion of partials on the basal plane enables the formation of jogs and superjogs for prismatic slip, which lead to the generation of vacancies and dislocation loops. Solute softening in Mg alloys was observed in the presence of both Al and Y solute. The softening in prismatic slip is found to be due to solute pinning on the basal plane, instead of the relative energy change of the screw dislocation on the basal and prismatic planes, as has been hypothesized.

A domain specific language for performance portable molecular dynamics algorithms

NASA Astrophysics Data System (ADS)

Saunders, William Robert; Grant, James; Müller, Eike Hermann

2018-03-01

Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be experts both in their own domain (physics/chemistry/biology) and specialists in the low level parallelisation and optimisation of their codes. To address this challenge, we describe a "Separation of Concerns" approach for the development of parallel and optimised MD codes: the science specialist writes code at a high abstraction level in a domain specific language (DSL), which is then translated into efficient computer code by a scientific programmer. In a related context, an abstraction for the solution of partial differential equations with grid based methods has recently been implemented in the (Py)OP2 library. Inspired by this approach, we develop a Python code generation system for molecular dynamics simulations on different parallel architectures, including massively parallel distributed memory systems and GPUs. We demonstrate the efficiency of the auto-generated code by studying its performance and scalability on different hardware and compare it to other state-of-the-art simulation packages. With growing data volumes the extraction of physically meaningful information from the simulation becomes increasingly challenging and requires equally efficient implementations. A particular advantage of our approach is the easy expression of such analysis algorithms. We consider two popular methods for deducing the crystalline structure of a material from the local environment of each atom, show how they can be expressed in our abstraction and implement them in the code generation framework.

Finite element computation of multi-physical micropolar transport phenomena from an inclined moving plate in porous media

NASA Astrophysics Data System (ADS)

Shamshuddin, MD.; Anwar Bég, O.; Sunder Ram, M.; Kadir, A.

2018-02-01

Non-Newtonian flows arise in numerous industrial transport processes including materials fabrication systems. Micropolar theory offers an excellent mechanism for exploring the fluid dynamics of new non-Newtonian materials which possess internal microstructure. Magnetic fields may also be used for controlling electrically-conducting polymeric flows. To explore numerical simulation of transport in rheological materials processing, in the current paper, a finite element computational solution is presented for magnetohydrodynamic, incompressible, dissipative, radiative and chemically-reacting micropolar fluid flow, heat and mass transfer adjacent to an inclined porous plate embedded in a saturated homogenous porous medium. Heat generation/absorption effects are included. Rosseland's diffusion approximation is used to describe the radiative heat flux in the energy equation. A Darcy model is employed to simulate drag effects in the porous medium. The governing transport equations are rendered into non-dimensional form under the assumption of low Reynolds number and also low magnetic Reynolds number. Using a Galerkin formulation with a weighted residual scheme, finite element solutions are presented to the boundary value problem. The influence of plate inclination, Eringen coupling number, radiation-conduction number, heat absorption/generation parameter, chemical reaction parameter, plate moving velocity parameter, magnetic parameter, thermal Grashof number, species (solutal) Grashof number, permeability parameter, Eckert number on linear velocity, micro-rotation, temperature and concentration profiles. Furthermore, the influence of selected thermo-physical parameters on friction factor, surface heat transfer and mass transfer rate is also tabulated. The finite element solutions are verified with solutions from several limiting cases in the literature. Interesting features in the flow are identified and interpreted.

Direct prediction of the solute softening-to-hardening transition in W–Re alloys using stochastic simulations of screw dislocation motion

NASA Astrophysics Data System (ADS)

Zhao, Yue; Marian, Jaime

2018-06-01

Interactions among dislocations and solute atoms are the basis of several important processes in metal plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which is known to take place by the nucleation and sideward relaxation of kink pairs across two consecutive Peierls valleys. In alloys, dislocations and solutes affect each other’s kinetics via long-range stress field coupling and short-range inelastic interactions. It is known that in certain substitutional bcc alloys a transition from solute softening to solute hardening is observed at a critical concentration. In this paper, we develop a kinetic Monte Carlo model of screw dislocation glide and solute diffusion in substitutional W–Re alloys. We find that dislocation kinetics is governed by two competing mechanisms. At low solute concentrations, nucleation is enhanced by the softening of the Peierls stress, which dominates over the elastic repulsion of Re atoms on kinks. This trend is reversed at higher concentrations, resulting in a minimum in the flow stress that is concentration and temperature dependent. This minimum marks the transition from solute softening to hardening, which is found to be in reasonable agreement with experiments.

Characterization of Minnesota lunar simulant for plant growth

NASA Technical Reports Server (NTRS)

Oglesby, James P.; Lindsay, Willard L.; Sadeh, Willy Z.

1993-01-01

Processing of lunar regolith into a plant growth medium is crucial in the development of a regenerative life support system for a lunar base. Plants, which are the core of such a system, produce food and oxygen for humans and, at the same time, consume carbon dioxide. Because of the scarcity of lunar regolith, simulants must be used to infer its properties and to develop procedures for weathering and chemical analyses. The Minnesota Lunar Simulant (MLS) has been identified to date as the best available simulant for lunar regolith. Results of the dissolution studies reveal that appropriately fertilized MLS can be a suitable medium for plant growth. The techniques used in conducting these studies can be extended to investigate the suitability of actual lunar regolith as a plant growth medium. Dissolution experiments were conducted using the MLS to determine its nutritional and toxicity characteristics for plant growth and to develop weathering and chemical analysis techniques. Two weathering regimes, one with water and one with dilute organic acids simulating the root rhizosphere microenvironment, were investigated. Elemental concentrations were measured using inductively-coupled-plasma (ICP) emission spectrometry and ion chromatography (IC). The geochemical speciation model, MINTEQA2, was used to determine the major solution species and the minerals controlling them. Acidification was found to be a useful method for increasing cation concentrations to meaningful levels. Initial results indicate that MLS weathers to give neutral to slightly basic solutions which contain acceptable amounts of the essential elements required for plant nutrition (i.e., potassium, calcium, magnesium, sulfur, zinc, sodium, silicon, manganese, copper, chlorine, boron, molybdenum, and cobalt). Elements that need to be supplemented include carbon, nitrogen, and perhaps phosphorus and iron. Trace metals in solution were present at nontoxic levels.

Gap flow in an Alpine valley during a shallow south fo¨hn event: Observations, numerical simulations and hydraulic analogue

NASA Astrophysics Data System (ADS)

Flamant, C.; Drobinski, P.; Nance, L.; Banta, R.; Darby, L.; Dusek, J.; Hardesty, M.; Pelon, J.; Richard, E.

2002-04-01

This paper examines the three-dimensional structure and dynamics of southerly hybrid gap/mountain flow through the Wipp valley (Wipptal), Austria, observed on 30 October 1999 using high-resolution observations and model simulations. The observations were obtained during a shallow south föhn event documented in the framework of the Mesoscale Alpine Programme (MAP). Three important data sources were used: the airborne differential-absorption lidar LEANDRE 2, the ground-based Doppler lidar TEACO2 and in situ measurements from the National Oceanic and Atmospheric Administration P-3 aircraft. This event was simulated down to 2 km horizontal resolution using the non-hydrostatic mesoscale model Meso-NH. The structure and dynamics of the flow were realistically simulated. The combination of high-resolution observations and numerical simulations provided a comprehensive three-dimensional picture of the flow through the Wipptal: in the gap entrance region (Brenner Pass, Austria), the low-level jet was not solely due to the channelling of the southerly synoptic flow through the elevated gap. Part of the Wipptal flow originated as a mountain wave at the valley head wall of the Brenner Pass. Downstream of the pass, the shallow föhn flow had the characteristics of a downslope windstorm as it rushed down towards the Inn valley (Inntal) and the City of Innsbruck, Austria. Downhill of the Brenner Pass, the strongest flow was observed over a small obstacle along the western side wall (the Nösslachjoch), rather than channelled in the deeper part of the valley just to the east. Further north, the low-level jet was observed in the centre of the valley. Approximately halfway between Brenner Pass and Innsbruck, where the along-axis direction of the valley changes from north to north-north-west, the low-level jet was observed to be deflected to the eastern side wall of the Wipptal. Interaction between the Stubaier Alpen (the largest and highest topographic feature to the west of the Wipptal) and the south-westerly synoptic flow was found to be the primary mechanism responsible for the deflection. The along- and cross-valley structure and dynamics of the flow were observed to be highly variable due to the influence of surrounding mountains, localized steep slopes within the valley and outflows from tributaries (the Gschnitztal and the Stubaital) to the west of the Wipptal. For that shallow föhn case, observations and simulations provided a large body of evidence that downslope flow created thinning/thickening fluid and accelerations/decelerations reminiscent of mountain wave/hydraulic theory. Along the Wipptal, two hydraulic-jump-like transitions were observed and simulated, (i) on the lee slope of the Nösslachjoch and (ii) in the Gschnitztal exit region. A hydraulic solution of the flow was calculated in the framework of reduced-gravity shallow-water theory. The down-valley evolution of the Froude number computed using LEANDRE 2, P-3 flight level and TEACO2 measurements confirmed that these transitions were associated with super- to subcritical transitions.

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++.

Simulation of a G-tolerance curve using the pulsatile cardiovascular model

NASA Technical Reports Server (NTRS)

Solomon, M.; Srinivasan, R.

1985-01-01

A computer simulation study, performed to assess the ability of the cardiovascular model to reproduce the G tolerance curve (G level versus tolerance time) is reported. A composite strength duration curve derived from experimental data obtained in human centrifugation studies was used for comparison. The effects of abolishing automomic control and of blood volume loss on G tolerance were also simulated. The results provide additional validation of the model. The need for the presence of autonomic reflexes even at low levels of G is pointed out. The low margin of safety with a loss of blood volume indicated by the simulation results underscores the necessity for protective measures during Shuttle reentry.

Approximate Algorithms for Computing Spatial Distance Histograms with Accuracy Guarantees

PubMed Central

Grupcev, Vladimir; Yuan, Yongke; Tu, Yi-Cheng; Huang, Jin; Chen, Shaoping; Pandit, Sagar; Weng, Michael

2014-01-01

Particle simulation has become an important research tool in many scientific and engineering fields. Data generated by such simulations impose great challenges to database storage and query processing. One of the queries against particle simulation data, the spatial distance histogram (SDH) query, is the building block of many high-level analytics, and requires quadratic time to compute using a straightforward algorithm. Previous work has developed efficient algorithms that compute exact SDHs. While beating the naive solution, such algorithms are still not practical in processing SDH queries against large-scale simulation data. In this paper, we take a different path to tackle this problem by focusing on approximate algorithms with provable error bounds. We first present a solution derived from the aforementioned exact SDH algorithm, and this solution has running time that is unrelated to the system size N. We also develop a mathematical model to analyze the mechanism that leads to errors in the basic approximate algorithm. Our model provides insights on how the algorithm can be improved to achieve higher accuracy and efficiency. Such insights give rise to a new approximate algorithm with improved time/accuracy tradeoff. Experimental results confirm our analysis. PMID:24693210

Piloted Simulation Study of the Effects of High-Lift Aerodynamics on the Takeoff Noise of a Representative High-Speed Civil Transport

NASA Technical Reports Server (NTRS)

Glaab, Louis J.; Riley, Donald R.; Brandon, Jay M.; Person, Lee H., Jr.; Glaab, Patricia C.

1999-01-01

As part of an effort between NASA and private industry to reduce airport-community noise for high-speed civil transport (HSCT) concepts, a piloted simulation study was initiated for the purpose of predicting the noise reduction benefits that could result from improved low-speed high-lift aerodynamic performance for a typical HSCT configuration during takeoff and initial climb. Flight profile and engine information from the piloted simulation were coupled with the NASA Langley Aircraft Noise Prediction Program (ANOPP) to estimate jet engine noise and to propagate the resulting source noise to ground observer stations. A baseline aircraft configuration, which also incorporated different levels of projected improvements in low-speed high-lift aerodynamic performance, was simulated to investigate effects of increased lift and lift-to-drag ratio on takeoff noise levels. Simulated takeoff flights were performed with the pilots following a specified procedure in which either a single thrust cutback was performed at selected altitudes ranging from 400 to 2000 ft, or a multiple-cutback procedure was performed where thrust was reduced by a two-step process. Results show that improved low-speed high-lift aerodynamic performance provides at least a 4 to 6 dB reduction in effective perceived noise level at the FAA downrange flyover measurement station for either cutback procedure. However, improved low-speed high-lift aerodynamic performance reduced maximum sideline noise levels only when using the multiple-cutback procedures.

Deep subsurface drip irrigation using coal-bed sodic water: part II. geochemistry

USGS Publications Warehouse

Bern, Carleton R.; Breit, George N.; Healy, Richard W.; Zupancic, John W.

2013-01-01

Waters with low salinity and high sodium adsorption ratios (SARs) present a challenge to irrigation because they degrade soil structure and infiltration capacity. In the Powder River Basin of Wyoming, such low salinity (electrical conductivity, EC 2.1 mS cm-1) and high-SAR (54) waters are co-produced with coal-bed methane and some are used for subsurface drip irrigation(SDI). The SDI system studied mixes sulfuric acid with irrigation water and applies water year-round via drip tubing buried 92 cm deep. After six years of irrigation, SAR values between 0 and 30 cm depth (0.5-1.2) are only slightly increased over non-irrigated soils (0.1-0.5). Only 8-15% of added Na has accumulated above the drip tubing. Sodicity has increased in soil surrounding the drip tubing, and geochemical simulations show that two pathways can generate sodic conditions. In soil between 45-cm depth and the drip tubing, Na from the irrigation water accumulates as evapotranspiration concentrates solutes. SAR values >12, measured by 1:1 water-soil extracts, are caused by concentration of solutes by factors up to 13. Low-EC (-1) is caused by rain and snowmelt flushing the soil and displacing ions in soil solution. Soil below the drip tubing experiences lower solute concentration factors (1-1.65) due to excess irrigation water and also contains relatively abundant native gypsum (2.4 ± 1.7 wt.%). Geochemical simulations show gypsum dissolution decreases soil-water SAR to 14 and decreasing EC in soil water to 3.2 mS cm-1. Increased sodicity in the subsurface, rather than the surface, indicates that deep SDI can be a viable means of irrigating with sodic waters.

Assessment of Computational Fluid Dynamics (CFD) Models for Shock Boundary-Layer Interaction

NASA Technical Reports Server (NTRS)

DeBonis, James R.; Oberkampf, William L.; Wolf, Richard T.; Orkwis, Paul D.; Turner, Mark G.; Babinsky, Holger

2011-01-01

A workshop on the computational fluid dynamics (CFD) prediction of shock boundary-layer interactions (SBLIs) was held at the 48th AIAA Aerospace Sciences Meeting. As part of the workshop numerous CFD analysts submitted solutions to four experimentally measured SBLIs. This paper describes the assessment of the CFD predictions. The assessment includes an uncertainty analysis of the experimental data, the definition of an error metric and the application of that metric to the CFD solutions. The CFD solutions provided very similar levels of error and in general it was difficult to discern clear trends in the data. For the Reynolds Averaged Navier-Stokes methods the choice of turbulence model appeared to be the largest factor in solution accuracy. Large-eddy simulation methods produced error levels similar to RANS methods but provided superior predictions of normal stresses.

The electromagnetic response of human skin in the millimetre and submillimetre wave range.

PubMed

Feldman, Yuri; Puzenko, Alexander; Ben Ishai, Paul; Caduff, Andreas; Davidovich, Issak; Sakran, Fadi; Agranat, Aharon J

2009-06-07

Recent studies of the minute morphology of the skin by optical coherence tomography revealed that the sweat ducts in human skin are helically shaped tubes, filled with a conductive aqueous solution. This, together with the fact that the dielectric permittivity of the dermis is higher than that of the epidermis, brings forward the supposition that as electromagnetic entities, the sweat ducts could be regarded as low Q helical antennas. The implications of this statement were further investigated by electromagnetic simulation and experiment of the in vivo reflectivity of the skin of subjects under varying physiological conditions (Feldman et al 2008 Phys. Rev. Lett. 100 128102). The simulation and experimental results are in a good agreement and both demonstrate that sweat ducts in the skin could indeed behave as low Q antennas. Thus, the skin spectral response in the sub-Terahertz region is governed by the level of activity of the perspiration system and shows the minimum of reflectivity at some frequencies in the frequency band of 75-110 GHz. It is also correlated to physiological stress as manifested by the pulse rate and the systolic blood pressure. As such, it has the potential to become the underlying principle for remote sensing of the physiological parameters and the mental state of the examined subject.

Hierarchical Task Network Prototyping In Unity3d

DTIC Science & Technology

2016-06-01

visually debug. Here we present a solution for prototyping HTNs by extending an existing commercial implementation of Behavior Trees within the Unity3D game ...HTN, dynamic behaviors, behavior prototyping, agent-based simulation, entity-level combat model, game engine, discrete event simulation, virtual...commercial implementation of Behavior Trees within the Unity3D game engine prior to building the HTN in COMBATXXI. Existing HTNs were emulated within

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.

Comparison of DSMC and CFD Solutions of Fire II Including Radiative Heating

NASA Technical Reports Server (NTRS)

Liechty, Derek S.; Johnston, Christopher O.; Lewis, Mark J.

2011-01-01

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. These flows may also contain significant radiative heating. To prepare for these missions, NASA is developing the capability to simulate rarefied, ionized flows and to then calculate the resulting radiative heating to the vehicle's surface. In this study, the DSMC codes DAC and DS2V are used to obtain charge-neutral ionization solutions. NASA s direct simulation Monte Carlo code DAC is currently being updated to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced Quantum-Kinetic chemistry model, and to include electronic energy levels as an additional internal energy mode. The Fire II flight test is used in this study to assess these new capabilities. The 1634 second data point was chosen for comparisons to be made in order to include comparisons to computational fluid dynamics solutions. 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. It is shown that there can be quite a bit of variability in the vibrational temperature inferred from DSMC solutions and that, from how radiative heating is computed, the electronic temperature is much better suited for radiative calculations. To include the radiative portion of heating, the flow-field solutions are post-processed by the non-equilibrium radiation code HARA. Acceptable agreement between CFD and DSMC flow field solutions is demonstrated and the progress of the updates to DAC, along with an appropriate radiative heating solution, are discussed. In addition, future plans to generate more high fidelity radiative heat transfer solutions are discussed.

Acceleration of low-energy ions at parallel shocks with a focused transport model

DOE PAGES

Zuo, Pingbing; Zhang, Ming; Rassoul, Hamid K.

2013-04-10

Here, we present a test particle simulation on the injection and acceleration of low-energy suprathermal particles by parallel shocks with a focused transport model. The focused transport equation contains all necessary physics of shock acceleration, but avoids the limitation of diffusive shock acceleration (DSA) that requires a small pitch angle anisotropy. This simulation verifies that the particles with speeds of a fraction of to a few times the shock speed can indeed be directly injected and accelerated into the DSA regime by parallel shocks. At higher energies starting from a few times the shock speed, the energy spectrum of acceleratedmore » particles is a power law with the same spectral index as the solution of standard DSA theory, although the particles are highly anisotropic in the upstream region. The intensity, however, is different from that predicted by DSA theory, indicating a different level of injection efficiency. It is found that the shock strength, the injection speed, and the intensity of an electric cross-shock potential (CSP) jump can affect the injection efficiency of the low-energy particles. A stronger shock has a higher injection efficiency. In addition, if the speed of injected particles is above a few times the shock speed, the produced power-law spectrum is consistent with the prediction of standard DSA theory in both its intensity and spectrum index with an injection efficiency of 1. CSP can increase the injection efficiency through direct particle reflection back upstream, but it has little effect on the energetic particle acceleration once the speed of injected particles is beyond a few times the shock speed. This test particle simulation proves that the focused transport theory is an extension of DSA theory with the capability of predicting the efficiency of particle injection.« less

The use of parenteral nutrition for the management of PKU patient undergoing chemotherapy for lymphoma: a case report.

PubMed

Salvarinova-Zivkovic, R; Hartnett, C; Sinclair, G; Dix, D; Horvath, G; Lillquist, Y; Stockler-Ipsiroglu, S

2012-04-01

The metabolic control of phenylalanine levels is a challenge during illness. We present the metabolic management of a 6 year old boy with classical PKU who was diagnosed with stage III intraabdominal Burkit's lymphoma and underwent surgical resection and chemotherapy. The metabolic control during chemotherapy was achieved by the use of parenteral custom made amino acid solution and pro-active adjustment of intake. From the 94 obtained plasma phenylalanine (Phe) levels, 18.4% were above our clinic's recommended upper limit (360 μmol/L, 6 mg/dL) while 52.7% of Phe levels were below the recommended lower limit (120 μmol/L, 2 mg/dL). Phe levels above recommended range were associated with low caloric/protein intake, while levels below recommended range reflected the difficulty in achieving the full prescribed Phe intake. We recommend early institution of custom made amino acid solution with maximum amino acid content and caloric intake to provide optimal phenylalanine control. Administration of phenylalanine via regular intravenous amino acid solution may assist in avoiding low Phe levels when prescribed intake is compromised due to vomiting and other disease related illnesses. Use of custom made, phenylalanine free amino acid solution proved beneficial in the management of blood phenylalanine levels in a PKU patient during chemotherapy for Burkitt lymphoma. Copyright © 2012 Elsevier Inc. All rights reserved.

Strategy and gaps for modeling, simulation, and control of hybrid systems

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

Rabiti, Cristian; Garcia, Humberto E.; Hovsapian, Rob

2015-04-01

The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers,more » and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled, dynamic energy systems requires multiple simulation tools, potentially developed in several programming languages and resolved on separate time scales. Whereas further investigation and development of hybrid concepts will provide a more complete understanding of the joint computational and physical modeling needs, this report highlights areas in which co-simulation capabilities are warranted. The current development status, quality assurance, availability and maintainability of simulation tools that are currently available for hybrid systems modeling is presented. Existing gaps in the modeling and simulation toolsets and development needs are subsequently discussed. This effort will feed into a broader Roadmap activity for designing, developing, and demonstrating hybrid energy systems.« less

Optimal solutions for complex design problems: Using isoperformance software for human factors trade offs

NASA Technical Reports Server (NTRS)

Kennedy, Robert S.; Jones, Marshall B.; Baltzley, Dennis R.

1988-01-01

A major application of isoperformance is as a trade-off methodology of the three major drivers of system design; equipment, training variables, and user characteristics. The flexibility of isoperformance allows each of these three components to be nearly any rational variation. For example, aptitude may be military Armed Forces Qualification Testing (AFQT) categories, cutoff scores within a selection procedure, or simply dichotomizing high and low scorers (pass/fail). Equipment may be new versus old, 'smart' versus dumb, high versus low resolution, etc. Training may be short versus long or varieties of media types (lecture versus CAI/CBI versus self-paced workbooks). In its final computerized form isoperformance lets the user set an operational level of performance (e.g., a jet pilot in a simulated emergency must take prescribed corrective action and clear the plane in several seconds, pilot astronauts will check out all shuttle flight systems within 30 minutes, or Mission Specialists must handle sucdessfully a required number of job elements). At this point the computer program guides the user through any requested trade-offs of the three components while maintaining the specified operational level of performance through isoperformance curves. A demonstration of the computer program is currently available.

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.

Real-time dynamics simulation of the Cassini spacecraft using DARTS. Part 1: Functional capabilities and the spatial algebra algorithm

NASA Technical Reports Server (NTRS)

Jain, A.; Man, G. K.

1993-01-01

This paper describes the Dynamics Algorithms for Real-Time Simulation (DARTS) real-time hardware-in-the-loop dynamics simulator for the National Aeronautics and Space Administration's Cassini spacecraft. The spacecraft model consists of a central flexible body with a number of articulated rigid-body appendages. The demanding performance requirements from the spacecraft control system require the use of a high fidelity simulator for control system design and testing. The DARTS algorithm provides a new algorithmic and hardware approach to the solution of this hardware-in-the-loop simulation problem. It is based upon the efficient spatial algebra dynamics for flexible multibody systems. A parallel and vectorized version of this algorithm is implemented on a low-cost, multiprocessor computer to meet the simulation timing requirements.

Effects of pH and elevated glucose levels on the electrochemical behavior of dental implants.

PubMed

Tamam, Evsen; Turkyilmaz, Ilser

2014-04-01

Implant failure is more likely to occur in persons with medically compromising systemic conditions, such as diabetes related to high blood glucose levels and inflammatory diseases related to pH levels lower than those in healthy people. The aim of this study was to investigate the effects of lower pH level and simulated- hyperglycemia on implant corrosion as these effects are critical to biocompatibility and osseointegration. The electrochemical corrosion properties of titanium implants were studied in four different solutions: Ringer's physiological solution at pH = 7.0 and pH = 5.5 and Ringer's physiological solution containing 15 mM dextrose at pH = 7 and pH = 5.5. Corrosion behaviors of dental implants were determined by cyclic polarization test and electrochemical impedance spectroscopy. Surface alterations were studied using a scanning electron microscope. All test electrolytes led to apparent differences in corrosion behavior of the implants. The implants under conditions of test exhibited statistically significant increases in I(corr) from 0.2372 to 1.007 μAcm(-2), corrosion rates from 1.904 to 8.085 mpy, and a decrease in polarization resistances from 304 to 74 Ω. Implants in dextrose-containing solutions were more prone to corrosion than those in Ringer's solutions alone. Increasing the acidity also yielded greater corrosion rates for the dextrose-containing solutions and the solutions without dextrose.

The behavior of sulfur in industrial pyrometallurgical slags

NASA Astrophysics Data System (ADS)

Nagamori, Meguru

1994-08-01

Dissolution of sulfur in industrial slags, even at such a low level as 1 mass% S or so, increases the solubility of certain valuable metals by an order of magnitude. The phenomenon is accounted for in terms of Flood-Førland-Grjotheim's model for dianionic salt solutions, whereas its rigorous analysis requires the digaseous Gibbs-Duhem integration. In the research described here, the distribution of sulfur among gas, slag, and metallic iron phases in the bath smelting of iron ore was computer-simulated based on a two-sites model coupled with sulfide capacity data. The solubilities of Ag, Cu, Co, and Ni in industrial slags are reviewed by applying the sulfidic-oxidic dissolution model to copper-matte smelting, nickel-slag cleaning (Falconbridge, Canada), and the imperial smelting process for zinc and lead (Hachinohe, Japan).

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

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.

Validation of High-Resolution CFD Method for Slosh Damping Extraction of Baffled Tanks

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2016-01-01

Determination of slosh damping is a very challenging task as there is no analytical solution. The damping physics involve the vorticity dissipation which requires the full solution of the nonlinear Navier-Stokes equations. As a result, previous investigations and knowledge were mainly carried out by extensive experimental studies. A Volume-Of-Fluid (VOF) based CFD program developed at NASA MSFC was applied to extract slosh damping in a baffled tank from the first principle. First, experimental data using water with subscale smooth wall tank were used as the baseline validation. CFD simulation was demonstrated to be capable of accurately predicting natural frequency and very low damping value from the smooth wall tank at different fill levels. The damping due to a ring baffle at different liquid fill levels from barrel section and into the upper dome was then investigated to understand the slosh damping physics due to the presence of a ring baffle. Based on this study, the Root-Mean-Square error of our CFD simulation in estimating slosh damping was less than 4.8%, and the maximum error was less than 8.5%. Scalability of subscale baffled tank test using water was investigated using the validated CFD tool, and it was found that unlike the smooth wall case, slosh damping with baffle is almost independent of the working fluid and it is reasonable to apply water test data to the full scale LOX tank when the damping from baffle is dominant. On the other hand, for the smooth wall, the damping value must be scaled according to the Reynolds number. Comparison of experimental data, CFD, with the classical and modified Miles equations for upper dome was made, and the limitations of these semi-empirical equations were identified.

Idealized Numerical Modeling Experiments of the Diurnal Cycle of Tropical Cyclones

NASA Astrophysics Data System (ADS)

Navarro, Erika L.

Numerical experiments are performed to evaluate the role of the daily cycle of radiation on axisymmetric hurricane structure. Although a diurnal response in the high cloudiness of tropical cyclones (TCs) has been well documented in the past, the impact to storm structure and intensity remains unknown. Previous modeling work attributes differences in results to experimental setup (e.g., initial and boundary conditions) as well as to radiative parameterization schemes. Here, a numerically-simulated TC in a statistical steady-state is examined to quantify the TC response to the daily cycle of radiation, and a modified, Sawyer-Eliassen approach is applied to evaluate the dynamical mechanism. Fourier analysis in time reveals a spatially coherent pattern in the temperature, wind, and latent heating tendency fields that is statistically significant at the 95% level. This signal accounts for up to 62% of the variance in the temperature field of the upper troposphere, and is mainly concentrated in the TC outflow layer. Composite analysis reveals a cycle in the storm intensity in the low-levels, which lags a periodic response in the latent heating tendency by 6 h. Average magnitudes of the azimuthal wind anomalies near the radius of maximum wind (RMW) are 1 m/s and account for 21% of the overall variance. A hypothesis is drawn from these results that the TC diurnal cycle is comprised of two distinct, periodic circulations: (1) a radiatively-driven circulation in the TC outflow layer due to absorption of solar radiation, and (2) a convectively-driven circulation in the lower and middle troposphere due to anomalous latent heating from convection. These responses are coupled and are periodic with respect to the diurnal cycle. Using a modified, Sawyer-Eliassen approach for time-varying heating, these hypotheses are evaluated to determine the impact of periodic diurnal heating on a balanced vortex. Periodic heating near the top of the vortex produces a local overturning circulation in the region of heating that manifests as inertia-buoyancy waves in the storm environment. Periodic heating in the lower troposphere drives an overturning circulation that resembles the Sawyer-Eliassen solution. This low-level heating induces a positive perturbation azimuthal wind response of 4 m/s near the RMW, which lags the maximum in streamfunction by 6 h. Comparison of these solutions to the numerically-simulated TC reveals a close correspondence of results, suggesting that the axisymmetric TC diurnal cycle is a balanced response driven by periodic heating. The sensitivity of these results to the length of the diurnal period and the vortex intensity are evaluated using the modified, Sawyer-Eliassen approach. Although the true diurnal period is fixed in nature, these experiments allow for the relationship between the magnitude and structure of the TC diurnal signal to the length of the diurnal period to be explored. Results demonstrate that the TC diurnal cycle exhibits large variance, even for the same heating distributions. High-frequency forcing projects mainly onto inertia-buoyancy waves, while low-frequency produces a balanced response resembling the Sawyer-Eliassen solution. Comparison to two, numerically simulated TCs with modified diurnal periods show similar results. In addition, stronger diurnal signals are observed for stronger vortices, suggesting a dependence of the TC diurnal signal on the underlying state of the vortex. These results imply that the magnitude and structure of the TC diurnal signal in nature varies throughout the storm lifetime, and is a function of the structure and intensity of the vortex.

Simulation of the Onset of the Southeast Asian Monsoon During 1997 and 1998: The Impact of Surface Processes

NASA Technical Reports Server (NTRS)

Wang, Yansen; Tao, W.-K.; Lau, K.-M.; Wetzel, Peter J.

2003-01-01

The onset of the southeast Asian monsoon during 1997 and 1998 was simulated with a coupled mesoscale atmospheric model (MM5) and a detailed land surface model. The rainfall results from the simulations were compared with observed satellite data fiom the TRMM (Tropical Rainfall Measuring Mission) TMI (TRMM Microwave Imager) and GPCP (Global Precipitation Climatology Project). The simulation with the land surface model captured basic signatures of the monsoon onset processes and associated rainfall statistics. The sensitivity tests indicated that land surface processes had a greater impact on the simulated rainfall results than that of a small sea surface temperature change during the onset period. In both the 1997 and 1998 cases, the simulations were significantly improved by including the land surface processes. The results indicated that land surface processes played an important role in modifying the low-level wind field over two major branches of the circulation; the southwest low-level flow over the Indo- China peninsula and the northern cold front intrusion from southern China. The surface sensible and latent heat exchange between the land and atmosphere modified the lowlevel temperature distribution and gradient, and therefore the low-level. The more realistic forcing of the sensible and latent heat from the detailed land surface model improved the monsoon rainfall and associated wind simulation.

Mesoscale modeling of solute precipitation and radiation damage

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

Zhang, Yongfeng; Schwen, Daniel; Ke, Huibin

2015-09-01

This report summarizes the low length scale effort during FY 2014 in developing mesoscale capabilities for microstructure evolution in reactor pressure vessels. During operation, reactor pressure vessels are subject to hardening and embrittlement caused by irradiation-induced defect accumulation and irradiation-enhanced solute precipitation. Both defect production and solute precipitation start from the atomic scale, and manifest their eventual effects as degradation in engineering-scale properties. To predict the property degradation, multiscale modeling and simulation are needed to deal with the microstructure evolution, and to link the microstructure feature to material properties. In this report, the development of mesoscale capabilities for defect accumulationmore » and solute precipitation are summarized. Atomic-scale efforts that supply information for the mesoscale capabilities are also included.« less

A Comparative Study of High and Low Fidelity Fan Models for Turbofan Engine System Simulation

NASA Technical Reports Server (NTRS)

Reed, John A.; Afjeh, Abdollah A.

1991-01-01

In this paper, a heterogeneous propulsion system simulation method is presented. The method is based on the formulation of a cycle model of a gas turbine engine. The model includes the nonlinear characteristics of the engine components via use of empirical data. The potential to simulate the entire engine operation on a computer without the aid of data is demonstrated by numerically generating "performance maps" for a fan component using two flow models of varying fidelity. The suitability of the fan models were evaluated by comparing the computed performance with experimental data. A discussion of the potential benefits and/or difficulties in connecting simulations solutions of differing fidelity is given.

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

Theoretical study of interactions of BSA protein in a NaCl aqueous solution

NASA Astrophysics Data System (ADS)

Pellicane, Giuseppe; Cavero, Miguel

2013-03-01

Bovine Serum Albumine (BSA) aqueous solutions in the presence of NaCl are investigated for different protein concentrations and low to intermediate ionic strengths. Protein interactions are modeled via a charge-screened colloidal model, in which the range of the potential is determined by the Debye-Hückel constant. We use Monte Carlo computer simulations to calculate the structure factor, and assume an oblate ellipsoidal form factor for BSA. The theoretical scattered intensities are found in good agreement with the experimental small angle X-ray scattering intensities available in the literature. The performance of well-known integral equation closures to the Ornstein-Zernike equation, namely the mean spherical approximation, the Percus-Yevick, and the hypernetted chain equations, is also assessed with respect to computer simulation.

Flood replenishment: a new method of processor control.

PubMed

Frank, E D; Gray, J E; Wilken, D A

1980-01-01

In mechanized radiographic film processors that process medium to low volumes of film, roll films, and those that process single-emulsion films from nuclear medicine scans, computed tomography, and ultrasound, it is difficult to maintain the developer solution at a stable processing level. We describe our experience using flood replenishment, which is a method in which developer replenisher containing starter solution is introduced in the processor at timed intervals, independent of the number of films being processed. By this process, a stable level of developer activity is maintained in a processor used to develop a medium to low volume of single-emulsion film.

Modeling the chemical kinetics of atmospheric plasma for cell treatment in a liquid solution

NASA Astrophysics Data System (ADS)

Kim, H. Y.; Lee, H. W.; Kang, S. K.; Wk. Lee, H.; Kim, G. C.; Lee, J. K.

2012-07-01

Low temperature atmospheric pressure plasmas have been known to be effective for living cell inactivation in a liquid solution but it is not clear yet which species are key factors for the cell treatment. Using a global model, we elucidate the processes through which pH level in the solution is changed from neutral to acidic after plasma exposure and key components with pH and air variation. First, pH level in a liquid solution is changed by He+ and He(21S) radicals. Second, O3 density decreases as pH level in the solution decreases and air concentration decreases. It can be a method of removing O3 that causes chest pain and damages lung tissue when the density is very high. H2O2, HO2, and NO radicals are found to be key factors for cell inactivation in the solution with pH and air variation.

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.

Theoretical Analysis of Pore Pressure Diffusion in Some Basic Rock Mechanics Experiments

NASA Astrophysics Data System (ADS)

Braun, Philipp; Ghabezloo, Siavash; Delage, Pierre; Sulem, Jean; Conil, Nathalie

2018-05-01

Non-homogeneity of the pore pressure field in a specimen is an issue for characterization of the thermo-poromechanical behaviour of low-permeability geomaterials, as in the case of the Callovo-Oxfordian claystone ( k < 10-20 m2), a possible host rock for deep radioactive waste disposal in France. In tests with drained boundary conditions, excess pore pressure can result in significant errors in the measurement of material parameters. Analytical solutions are presented for the change in time of the pore pressure field in a specimen submitted to various loading paths and different rates. The pore pressure field in mechanical and thermal undrained tests is simulated with a 1D finite difference model taking into account the dead volume of the drainage system of the triaxial cell connected to the specimen. These solutions provide a simple and efficient tool for the estimation of the conditions that must hold for reliable determination of material parameters and for optimization of various test conditions to minimize the experimental duration, while keeping the measurement errors at an acceptable level.

Synchrony, waves and ripple in spatially coupled Kuramoto oscillators with Mexican hat connectivity.

PubMed

Heitmann, Stewart; Ermentrout, G Bard

2015-06-01

Spatiotemporal waves of synchronized activity are known to arise in oscillatory neural networks with lateral inhibitory coupling. How such patterns respond to dynamic changes in coupling strength is largely unexplored. The present study uses analysis and simulation to investigate the evolution of wave patterns when the strength of lateral inhibition is varied dynamically. Neural synchronization was modeled by a spatial ring of Kuramoto oscillators with Mexican hat lateral coupling. Broad bands of coexisting stable wave solutions were observed at all levels of inhibition. The stability of these waves was formally analyzed in both the infinite ring and the finite ring. The broad range of multi-stability predicted hysteresis in transitions between neighboring wave solutions when inhibition is slowly varied. Numerical simulation confirmed the predicted transitions when inhibition was ramped down from a high initial value. However, non-wave solutions emerged from the uniform solution when inhibition was ramped upward from zero. These solutions correspond to spatially periodic deviations of phase that we call ripple states. Numerical continuation showed that stable ripple states emerge from synchrony via a supercritical pitchfork bifurcation. The normal form of this bifurcation was derived analytically, and its predictions compared against the numerical results. Ripple states were also found to bifurcate from wave solutions, but these were locally unstable. Simulation also confirmed the existence of hysteresis and ripple states in two spatial dimensions. Our findings show that spatial synchronization patterns can remain structurally stable despite substantial changes in network connectivity.

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

On the construction of a direct numerical simulation of a breaking inertia-gravity wave in the upper mesosphere

NASA Astrophysics Data System (ADS)

Fruman, Mark D.; Remmler, Sebastian; Achatz, Ulrich; Hickel, Stefan

2014-10-01

A systematic approach to the direct numerical simulation (DNS) of breaking upper mesospheric inertia-gravity waves of amplitude close to or above the threshold for static instability is presented. Normal mode or singular vector analysis applied in a frame of reference moving with the phase velocity of the wave (in which the wave is a steady solution) is used to determine the most likely scale and structure of the primary instability and to initialize nonlinear "2.5-D" simulations (with three-dimensional velocity and vorticity fields but depending only on two spatial coordinates). Singular vector analysis is then applied to the time-dependent 2.5-D solution to predict the transition of the breaking event to three-dimensional turbulence and to initialize three-dimensional DNS. The careful choice of the computational domain and the relatively low Reynolds numbers, on the order of 25,000, relevant to breaking waves in the upper mesosphere, makes the three-dimensional DNS tractable with present-day computing clusters. Three test cases are presented: a statically unstable low-frequency inertia-gravity wave, a statically and dynamically stable inertia-gravity wave, and a statically unstable high-frequency gravity wave. The three-dimensional DNS are compared to ensembles of 2.5-D simulations. In general, the decay of the wave and generation of turbulence is faster in three dimensions, but the results are otherwise qualitatively and quantitatively similar, suggesting that results of 2.5-D simulations are meaningful if the domain and initial condition are chosen properly.

Optimization of High-Dimensional Functions through Hypercube Evaluation

PubMed Central

Abiyev, Rahib H.; Tunay, Mustafa

2015-01-01

A novel learning algorithm for solving global numerical optimization problems is proposed. The proposed learning algorithm is intense stochastic search method which is based on evaluation and optimization of a hypercube and is called the hypercube optimization (HO) algorithm. The HO algorithm comprises the initialization and evaluation process, displacement-shrink process, and searching space process. The initialization and evaluation process initializes initial solution and evaluates the solutions in given hypercube. The displacement-shrink process determines displacement and evaluates objective functions using new points, and the search area process determines next hypercube using certain rules and evaluates the new solutions. The algorithms for these processes have been designed and presented in the paper. The designed HO algorithm is tested on specific benchmark functions. The simulations of HO algorithm have been performed for optimization of functions of 1000-, 5000-, or even 10000 dimensions. The comparative simulation results with other approaches demonstrate that the proposed algorithm is a potential candidate for optimization of both low and high dimensional functions. PMID:26339237

Effective removal of cadmium ions from a simulated gastrointestinal fluid by Lentinus edodes.

PubMed

Qiao, Xin; Huang, Wen; Bian, Yinbing

2014-12-01

Lentinus edodes, a functional food, was evaluated as a potential antidote for adsorption/removal of cadmium ion from simulated gastrointestinal fluids. An adsorption/removal capacity of 65.12 mg/g was achieved by L. edodes in solutions with a pH ranging from 2.5 to 6.0, while little if any adsorption was observed in solutions with a pH under 2.5. In solutions with pH 6.0, 84% of the cadmium adsorption by L. edodes occurred in the first minute. Scanning electronic microscopic examination showed that the cell wall polysaccharides of L. edodes provided a rough sponge-like surface for effective cadmium adsorption. FTIR indicated that the carboxyl, hydroxyl and -NH groups of the cell wall polysaccharides and proteins were the primary functional groups that chemically bind with cadmium ions. The energy dispersive spectrometry further revealed that cation exchange might be attributed to cadmium biosorption. These results suggested that L. edodes was effective for cadmium detoxication, especially in low concentration.

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition.

PubMed

Woutersen, Sander; Ensing, Bernd; Hilbers, Michiel; Zhao, Zuofeng; Angell, C Austen

2018-03-09

Simulations and theory suggest that the thermodynamic anomalies of water may be related to a phase transition between two supercooled liquid states, but so far this phase transition has not been observed experimentally because of preemptive ice crystallization. We used calorimetry, infrared spectroscopy, and molecular dynamics simulations to investigate a water-rich hydrazinium trifluoroacetate solution in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling. Instead, this solution underwent a sharp, reversible phase transition between two homogeneous liquid states. The hydrogen-bond structures of these two states are similar to those established for high- and low-density amorphous (HDA and LDA) water. Such structural similarity supports theories that predict a similar sharp transition in pure water under pressure if ice crystallization could be suppressed. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Low-density, radiatively inefficient rotating-accretion flow on to a black hole

NASA Astrophysics Data System (ADS)

Inayoshi, Kohei; Ostriker, Jeremiah P.; Haiman, Zoltán; Kuiper, Rolf

2018-05-01

We study low-density axisymmetric accretion flows on to black holes (BHs) with two-dimensional hydrodynamical simulations, adopting the α-viscosity prescription. When the gas angular momentum is low enough to form a rotationally supported disc within the Bondi radius (RB), we find a global steady accretion solution. The solution consists of a rotational equilibrium distribution around r ˜ RB, where the density follows ρ ∝ (1 + RB/r)3/2, surrounding a geometrically thick and optically thin accretion disc at the centrifugal radius RC(

The transport phenomena during the growth of ZnTe crystal by the temperature gradient solution growth technique

NASA Astrophysics Data System (ADS)

Yin, Liying; Jie, Wanqi; Wang, Tao; Zhou, Boru; Yang, Fan

2017-03-01

A numerical model is developed to simulate the temperature field, the thermosolutal convection, the solute segregation and the growth interface morphology during the growth of ZnTe crystal from Te rich solution by the temperature gradient solution growth (TGSG) technique. Effects of the temperature gradient on the transport phenomena, the growth interface morphology and the growth rate are examined. The influences of the latent heat and the thermal conductivity of ZnTe crystal on the transport phenomena and the growth interface are also discussed. We find that the mass transfer of ZnTe in the solution is very slow because of the low diffusion coefficient and the lack of mixing in the lower part of the solution. During the growth, dilute solution with high density and low growth temperature accumulates in the central region of the growth interface, making the growth interface change into two distinct parts. The inner part is very concave, while the outer part is relatively flat. Growth conditions in front of the two parts of the growth interface are different. The crystalline quality of the inner part of the ingot is predicted to be worse than that of the outer part. High temperature gradient can significantly increase the growth rate, and avoid the diffusion controlled growth to some extent.

Optimal design of green and grey stormwater infrastructure for small urban catchment based on life-cycle cost-effectiveness analysis

NASA Astrophysics Data System (ADS)

Yang, Y.; Chui, T. F. M.

2016-12-01

Green infrastructure (GI) is identified as sustainable and environmentally friendly alternatives to the conventional grey stormwater infrastructure. Commonly used GI (e.g. green roof, bioretention, porous pavement) can provide multifunctional benefits, e.g. mitigation of urban heat island effects, improvements in air quality. Therefore, to optimize the design of GI and grey drainage infrastructure, it is essential to account for their benefits together with the costs. In this study, a comprehensive simulation-optimization modelling framework that considers the economic and hydro-environmental aspects of GI and grey infrastructure for small urban catchment applications is developed. Several modelling tools (i.e., EPA SWMM model, the WERF BMP and LID Whole Life Cycle Cost Modelling Tools) and optimization solvers are coupled together to assess the life-cycle cost-effectiveness of GI and grey infrastructure, and to further develop optimal stormwater drainage solutions. A typical residential lot in New York City is examined as a case study. The life-cycle cost-effectiveness of various GI and grey infrastructure are first examined at different investment levels. The results together with the catchment parameters are then provided to the optimization solvers, to derive the optimal investment and contributing area of each type of the stormwater controls. The relationship between the investment and optimized environmental benefit is found to be nonlinear. The optimized drainage solutions demonstrate that grey infrastructure is preferred at low total investments while more GI should be adopted at high investments. The sensitivity of the optimized solutions to the prices the stormwater controls is evaluated and is found to be highly associated with their utilizations in the base optimization case. The overall simulation-optimization framework can be easily applied to other sites world-wide, and to be further developed into powerful decision support systems.

Understanding SO2 Capture by Ionic Liquids.

PubMed

Mondal, Anirban; Balasubramanian, Sundaram

2016-05-19

Ionic liquids have generated interest for efficient SO2 absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2 absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD) simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.

Multispectral simulation environment for modeling low-light-level sensor systems

NASA Astrophysics Data System (ADS)

Ientilucci, Emmett J.; Brown, Scott D.; Schott, John R.; Raqueno, Rolando V.

1998-11-01

Image intensifying cameras have been found to be extremely useful in low-light-level (LLL) scenarios including military night vision and civilian rescue operations. These sensors utilize the available visible region photons and an amplification process to produce high contrast imagery. It has been demonstrated that processing techniques can further enhance the quality of this imagery. For example, fusion with matching thermal IR imagery can improve image content when very little visible region contrast is available. To aid in the improvement of current algorithms and the development of new ones, a high fidelity simulation environment capable of producing radiometrically correct multi-band imagery for low- light-level conditions is desired. This paper describes a modeling environment attempting to meet these criteria by addressing the task as two individual components: (1) prediction of a low-light-level radiance field from an arbitrary scene, and (2) simulation of the output from a low- light-level sensor for a given radiance field. The radiance prediction engine utilized in this environment is the Digital Imaging and Remote Sensing Image Generation (DIRSIG) model which is a first principles based multi-spectral synthetic image generation model capable of producing an arbitrary number of bands in the 0.28 to 20 micrometer region. The DIRSIG model is utilized to produce high spatial and spectral resolution radiance field images. These images are then processed by a user configurable multi-stage low-light-level sensor model that applies the appropriate noise and modulation transfer function (MTF) at each stage in the image processing chain. This includes the ability to reproduce common intensifying sensor artifacts such as saturation and 'blooming.' Additionally, co-registered imagery in other spectral bands may be simultaneously generated for testing fusion and exploitation algorithms. This paper discusses specific aspects of the DIRSIG radiance prediction for low- light-level conditions including the incorporation of natural and man-made sources which emphasizes the importance of accurate BRDF. A description of the implementation of each stage in the image processing and capture chain for the LLL model is also presented. Finally, simulated images are presented and qualitatively compared to lab acquired imagery from a commercial system.

Application of Nearly Linear Solvers to Electric Power System Computation

NASA Astrophysics Data System (ADS)

Grant, Lisa L.

To meet the future needs of the electric power system, improvements need to be made in the areas of power system algorithms, simulation, and modeling, specifically to achieve a time frame that is useful to industry. If power system time-domain simulations could run in real-time, then system operators would have situational awareness to implement online control and avoid cascading failures, significantly improving power system reliability. Several power system applications rely on the solution of a very large linear system. As the demands on power systems continue to grow, there is a greater computational complexity involved in solving these large linear systems within reasonable time. This project expands on the current work in fast linear solvers, developed for solving symmetric and diagonally dominant linear systems, in order to produce power system specific methods that can be solved in nearly-linear run times. The work explores a new theoretical method that is based on ideas in graph theory and combinatorics. The technique builds a chain of progressively smaller approximate systems with preconditioners based on the system's low stretch spanning tree. The method is compared to traditional linear solvers and shown to reduce the time and iterations required for an accurate solution, especially as the system size increases. A simulation validation is performed, comparing the solution capabilities of the chain method to LU factorization, which is the standard linear solver for power flow. The chain method was successfully demonstrated to produce accurate solutions for power flow simulation on a number of IEEE test cases, and a discussion on how to further improve the method's speed and accuracy is included.

Absorptive carbon nanotube electrodes: Consequences of optical interference loss in thin film solar cells

NASA Astrophysics Data System (ADS)

Tait, Jeffrey G.; de Volder, Michaël F. L.; Cheyns, David; Heremans, Paul; Rand, Barry P.

2015-04-01

A current bottleneck in the thin film photovoltaic field is the fabrication of low cost electrodes. We demonstrate ultrasonically spray coated multiwalled carbon nanotube (CNT) layers as opaque and absorptive metal-free electrodes deposited at low temperatures and free of post-deposition treatment. The electrodes show sheet resistance as low as 3.4 Ω □-1, comparable to evaporated metallic contacts deposited in vacuum. Organic photovoltaic devices were optically simulated, showing comparable photocurrent generation between reflective metal and absorptive CNT electrodes for photoactive layer thickness larger than 600 nm when using archetypal poly(3-hexylthiophene) (P3HT) : (6,6)-phenyl C61-butyric acid methyl ester (PCBM) cells. Fabricated devices clearly show that the absorptive CNT electrodes display comparable performance to solution processed and spray coated Ag nanoparticle devices. Additionally, other candidate absorber materials for thin film photovoltaics were simulated with absorptive contacts, elucidating device design in the absence of optical interference and reflection.A current bottleneck in the thin film photovoltaic field is the fabrication of low cost electrodes. We demonstrate ultrasonically spray coated multiwalled carbon nanotube (CNT) layers as opaque and absorptive metal-free electrodes deposited at low temperatures and free of post-deposition treatment. The electrodes show sheet resistance as low as 3.4 Ω □-1, comparable to evaporated metallic contacts deposited in vacuum. Organic photovoltaic devices were optically simulated, showing comparable photocurrent generation between reflective metal and absorptive CNT electrodes for photoactive layer thickness larger than 600 nm when using archetypal poly(3-hexylthiophene) (P3HT) : (6,6)-phenyl C61-butyric acid methyl ester (PCBM) cells. Fabricated devices clearly show that the absorptive CNT electrodes display comparable performance to solution processed and spray coated Ag nanoparticle devices. Additionally, other candidate absorber materials for thin film photovoltaics were simulated with absorptive contacts, elucidating device design in the absence of optical interference and reflection. Electronic supplementary information (ESI) available: An animation of the MWCNT spray coating process, and five figures, including: a photograph of completed devices with MWCNT electrodes, performance metrics for devices with photoactive layer thickness up to 3000 nm, contour plots of simulated devices used to build Fig. 5, simulation data for perovskite devices, and a contour plot of the simplified equation of photoactive layer thickness required to attain a specified photocurrent ratio (x-axis) and absorption coefficient (y-axis). See DOI: 10.1039/c5nr01119a

Lattice model for water-solute mixtures.

PubMed

Furlan, A P; Almarza, N G; Barbosa, M C

2016-10-14

A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction of solute/solvent is controlled by tuning the energy interactions between the patches of ALG model. We have studied three set of parameters, resulting in, hydrophilic, inert, and hydrophobic interactions. Extensive Monte Carlo simulations were carried out, and the behavior of pure components and the excess properties of the mixtures have been studied. The pure components, water (solvent) and solute, have quite similar phase diagrams, presenting gas, low density liquid, and high density liquid phases. In the case of solute, the regions of coexistence are substantially reduced when compared with both the water and the standard ALG models. A numerical procedure has been developed in order to attain series of results at constant pressure from simulations of the lattice gas model in the grand canonical ensemble. The excess properties of the mixtures, volume and enthalpy as the function of the solute fraction, have been studied for different interaction parameters of the model. Our model is able to reproduce qualitatively well the excess volume and enthalpy for different aqueous solutions. For the hydrophilic case, we show that the model is able to reproduce the excess volume and enthalpy of mixtures of small alcohols and amines. The inert case reproduces the behavior of large alcohols such as propanol, butanol, and pentanol. For the last case (hydrophobic), the excess properties reproduce the behavior of ionic liquids in aqueous solution.

Mechanical properties of lunar regolith and lunar soil simulant

NASA Technical Reports Server (NTRS)

Perkins, Steven W.

1989-01-01

Through the Surveyor 3 and 7, and Apollo 11-17 missions a knowledge of the mechanical properties of Lunar regolith were gained. These properties, including material cohesion, friction, in-situ density, grain-size distribution and shape, and porosity, were determined by indirect means of trenching, penetration, and vane shear testing. Several of these properties were shown to be significantly different from those of terrestrial soils, such as an interlocking cohesion and tensile strength formed in the absence of moisture and particle cementation. To characterize the strength and deformation properties of Lunar regolith experiments have been conducted on a lunar soil simulant at various initial densities, fabric arrangements, and composition. These experiments included conventional triaxial compression and extension, direct tension, and combined tension-shear. Experiments have been conducted at low levels of effective confining stress. External conditions such as membrane induced confining stresses, end platten friction and material self weight have been shown to have a dramatic effect on the strength properties at low levels of confining stress. The solution has been to treat these external conditions and the specimen as a full-fledged boundary value problem rather than the idealized elemental cube of mechanics. Centrifuge modeling allows for the study of Lunar soil-structure interaction problems. In recent years centrifuge modeling has become an important tool for modeling processes that are dominated by gravity and for verifying analysis procedures and studying deformation and failure modes. Centrifuge modeling is well established for terrestrial enginering and applies equally as well to Lunar engineering. A brief review of the experiments is presented in graphic and outline form.

Inference With Difference-in-Differences With a Small Number of Groups: A Review, Simulation Study, and Empirical Application Using SHARE Data.

PubMed

Rokicki, Slawa; Cohen, Jessica; Fink, Günther; Salomon, Joshua A; Landrum, Mary Beth

2018-01-01

Difference-in-differences (DID) estimation has become increasingly popular as an approach to evaluate the effect of a group-level policy on individual-level outcomes. Several statistical methodologies have been proposed to correct for the within-group correlation of model errors resulting from the clustering of data. Little is known about how well these corrections perform with the often small number of groups observed in health research using longitudinal data. First, we review the most commonly used modeling solutions in DID estimation for panel data, including generalized estimating equations (GEE), permutation tests, clustered standard errors (CSE), wild cluster bootstrapping, and aggregation. Second, we compare the empirical coverage rates and power of these methods using a Monte Carlo simulation study in scenarios in which we vary the degree of error correlation, the group size balance, and the proportion of treated groups. Third, we provide an empirical example using the Survey of Health, Ageing, and Retirement in Europe. When the number of groups is small, CSE are systematically biased downwards in scenarios when data are unbalanced or when there is a low proportion of treated groups. This can result in over-rejection of the null even when data are composed of up to 50 groups. Aggregation, permutation tests, bias-adjusted GEE, and wild cluster bootstrap produce coverage rates close to the nominal rate for almost all scenarios, though GEE may suffer from low power. In DID estimation with a small number of groups, analysis using aggregation, permutation tests, wild cluster bootstrap, or bias-adjusted GEE is recommended.

Screening tool to evaluate the vulnerability of down-gradient receptors to groundwater contaminants from uncapped landfills

USGS Publications Warehouse

Baker, Ronald J.; Reilly, Timothy J.; Lopez, Anthony R.; Romanok, Kristin M.; Wengrowski, Edward W

2015-01-01

A screening tool for quantifying levels of concern for contaminants detected in monitoring wells on or near landfills to down-gradient receptors (streams, wetlands and residential lots) was developed and evaluated. The tool uses Quick Domenico Multi-scenario (QDM), a spreadsheet implementation of Domenico-based solute transport, to estimate concentrations of contaminants reaching receptors under steady-state conditions from a constant-strength source. Unlike most other available Domenico-based model applications, QDM calculates the time for down-gradient contaminant concentrations to approach steady state and appropriate dispersivity values, and allows for up to fifty simulations on a single spreadsheet. Sensitivity of QDM solutions to critical model parameters was quantified. The screening tool uses QDM results to categorize landfills as having high, moderate and low levels of concern, based on contaminant concentrations reaching receptors relative to regulatory concentrations. The application of this tool was demonstrated by assessing levels of concern (as defined by the New Jersey Pinelands Commission) for thirty closed, uncapped landfills in the New Jersey Pinelands National Reserve, using historic water-quality data from monitoring wells on and near landfills and hydraulic parameters from regional flow models. Twelve of these landfills are categorized as having high levels of concern, indicating a need for further assessment. This tool is not a replacement for conventional numerically-based transport model or other available Domenico-based applications, but is suitable for quickly assessing the level of concern posed by a landfill or other contaminant point source before expensive and lengthy monitoring or remediation measures are taken. In addition to quantifying the level of concern using historic groundwater-monitoring data, the tool allows for archiving model scenarios and adding refinements as new data become available.

Hybrid Vapor Stripping-Vapor Permeation Process for Recovery and Dehydration of 1-Butanol and Acetone/Butanol/Ethanol from Dilute Aqueous Solutions. Part 1. Process Simulations

EPA Science Inventory

BACKGROUND: Fermentative production of butanol is limited to low concentrations, typically less than 2 wt% solvent, due to product inhibition. The result is high separation energy demand by conventional distillation approaches, despite favorable vapor-liquid equilibrium and parti...

The IHE-Bus: a practical tool to instrument and simulate IHE deployment

NASA Astrophysics Data System (ADS)

Shani, Uri; Carmeli, Boaz; Kol, Tomer; Ram, Roni; Shabo, Amnon

2005-04-01

The IHE (Integrating the Healthcare Enterprise) initiative provides essential guidelines for the deployment of a digital health information management environment. IHE, while not inventing new standards, creates a system-level and component-level design, based on the products of the leading standards, HL7, DICOM, and more. As such, IHE can be viewed as the "Standard of Standards". The most significant value of IHE is that vendors can work on specific components of the enterprise solution, playing one or more of the IHE actor roles. IHE defines, for each actor, its external interface to the other actors in the system. Yet, the integrator of an entire IHE solution may find this job extremely difficult. The larger the number of vendors involved in the solution, the tougher the job. The complexity of coordinating all the components to work as one coherent solution multiplies and may become intractable. IHE defines very well "what" should be done, but not "how." IHE-Bus offers a practical solution for the "how" question, with many advantages. This solution is borrowed from the business integration sphere. IHE becomes a platform, and each actor can be "plugged" into it in a simple step. New actors are independent of other actors already in the system. Missing actors can be simulated (by a "stub") until replaced with the real product in the future. Moreover, the entire IHE network is managed as a single coherent system with powerful tools encapsulating the enormous amount of knowledge and expertise deemed necessary to uphold this job.

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.

Cartesian Off-Body Grid Adaption for Viscous Time- Accurate Flow Simulation

NASA Technical Reports Server (NTRS)

Buning, Pieter G.; Pulliam, Thomas H.

2011-01-01

An improved solution adaption capability has been implemented in the OVERFLOW overset grid CFD code. Building on the Cartesian off-body approach inherent in OVERFLOW and the original adaptive refinement method developed by Meakin, the new scheme provides for automated creation of multiple levels of finer Cartesian grids. Refinement can be based on the undivided second-difference of the flow solution variables, or on a specific flow quantity such as vorticity. Coupled with load-balancing and an inmemory solution interpolation procedure, the adaption process provides very good performance for time-accurate simulations on parallel compute platforms. A method of using refined, thin body-fitted grids combined with adaption in the off-body grids is presented, which maximizes the part of the domain subject to adaption. Two- and three-dimensional examples are used to illustrate the effectiveness and performance of the adaption scheme.

Technique for forcing high Reynolds number isotropic turbulence in physical space

NASA Astrophysics Data System (ADS)

Palmore, John A.; Desjardins, Olivier

2018-03-01

Many common engineering problems involve the study of turbulence interaction with other physical processes. For many such physical processes, solutions are expressed most naturally in physical space, necessitating the use of physical space solutions. For simulating isotropic turbulence in physical space, linear forcing is a commonly used strategy because it produces realistic turbulence in an easy-to-implement formulation. However, the method resolves a smaller range of scales on the same mesh than spectral forcing. We propose an alternative approach for turbulence forcing in physical space that uses the low-pass filtered velocity field as the basis of the forcing term. This method is shown to double the range of scales captured by linear forcing while maintaining the flexibility and low computational cost of the original method. This translates to a 60% increase of the Taylor microscale Reynolds number on the same mesh. An extension is made to scalar mixing wherein a scalar field is forced to have an arbitrarily chosen, constant variance. Filtered linear forcing of the scalar field allows for control over the length scale of scalar injection, which could be important when simulating scalar mixing.

Nanoscale Stress-Corrosion of Geomaterials in Aqueous Solutions

NASA Astrophysics Data System (ADS)

Criscenti, L. J.; Rimsza, J. M.; Matteo, E. N.; Jones, R. E.

2017-12-01

Predicting subcritical crack propagation in low-permeability geo-materials is an unsolved problem crucial to assessing shale caprocks at CO2 sequestration sites, and controlling fracturing for gas and oil extraction. Experiments indicate that chemical reactions at fluid-material interfaces play a major role in subcritical crack growth by weakening the material and altering crack nucleation and growth rates. However, understanding subsurface fracture has been hindered by a lack of understanding of the mechanisms relating chemical environment to mechanical outcome, and a lack of capability directly linking atomistic insight to macroscale observables. We are using both molecular simulation and experiment to develop an atomistic-level understanding of the chemical-mechanical coupling that controls subcritical crack propagation. We are investigating fracture of isotropic silica glass in different environments (air, distilled water, and Na+-rich solutions) and will extend our research to include clay minerals in shales. Molecular simulations are performed with ReaxFF, a reactive force field that allows for explicit modeling of bond breaking and formation processes during crack propagation. A coarse-graining method produces calculated fracture toughness values from the atomistic data. We are performing double cleavage drilled compression (DCDC) experiments in aqueous environmental chambers and monitoring crack propagation with either a confocal or atomic force microscope. Our results show that silica fracture toughness decreases as the environment changes from air to distilled water to Na+-rich solutions. These results suggest that our newly developed computational and experimental techniques can be used to investigate the impact of fluid composition on crack growth in geo-materials and that we will be able to use these methods to understand coupled chemo-mechanical processes and predict crack propagation in shale minerals. 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.

UTBB FDSOI suitability for IoT applications: Investigations at device, design and architectural levels

NASA Astrophysics Data System (ADS)

Berthier, Florent; Beigne, Edith; Heitzmann, Frédéric; Debicki, Olivier; Christmann, Jean-Frédéric; Valentian, Alexandre; Billoint, Olivier; Amat, Esteve; Morche, Dominique; Chairat, Soundous; Sentieys, Olivier

2016-11-01

In this paper, we propose to analyze Ultra Thin Body and Box FDSOI technology suitability and architectural solutions for IoT applications and more specifically for autonomous Wireless Sensor Nodes (WSNs). As IoT applications are extremely diversified there is a strong need for flexible solutions at design, architectural level but also at technological level. Moreover, as most of those systems are recovering their energy from the environment, they are challenged by low voltage supplies and low leakage functionalities. We detail in this paper some Ultra Thin Body and Box FDSOI 28 nm characteristics and results demonstrating that this technology could be a perfect option for multidisciplinary IoT devices. Back biasing capabilities and low voltage features are investigated demonstrating efficient high speed/low leakage flexibility. In addition, architectural solutions for WSNs microcontroller are also proposed taking advantage of Ultra Thin Body and Box FDSOI characteristics for full user applicative flexibility. A partitioned architecture between an Always Responsive part with an asynchronous Wake Up Controller (WUC) managing WSN current tasks and an On Demand part with a main processor for application maintenance is presented. First results of the Always Responsive part implemented in Ultra Thin Body and Box FDSOI 28 nm are also exposed.

Collinear Latent Variables in Multilevel Confirmatory Factor Analysis

PubMed Central

van de Schoot, Rens; Hox, Joop

2014-01-01

Because variables may be correlated in the social and behavioral sciences, multicollinearity might be problematic. This study investigates the effect of collinearity manipulated in within and between levels of a two-level confirmatory factor analysis by Monte Carlo simulation. Furthermore, the influence of the size of the intraclass correlation coefficient (ICC) and estimation method; maximum likelihood estimation with robust chi-squares and standard errors and Bayesian estimation, on the convergence rate are investigated. The other variables of interest were rate of inadmissible solutions and the relative parameter and standard error bias on the between level. The results showed that inadmissible solutions were obtained when there was between level collinearity and the estimation method was maximum likelihood. In the within level multicollinearity condition, all of the solutions were admissible but the bias values were higher compared with the between level collinearity condition. Bayesian estimation appeared to be robust in obtaining admissible parameters but the relative bias was higher than for maximum likelihood estimation. Finally, as expected, high ICC produced less biased results compared to medium ICC conditions. PMID:29795827

Collinear Latent Variables in Multilevel Confirmatory Factor Analysis: A Comparison of Maximum Likelihood and Bayesian Estimations.

PubMed

Can, Seda; van de Schoot, Rens; Hox, Joop

2015-06-01

Because variables may be correlated in the social and behavioral sciences, multicollinearity might be problematic. This study investigates the effect of collinearity manipulated in within and between levels of a two-level confirmatory factor analysis by Monte Carlo simulation. Furthermore, the influence of the size of the intraclass correlation coefficient (ICC) and estimation method; maximum likelihood estimation with robust chi-squares and standard errors and Bayesian estimation, on the convergence rate are investigated. The other variables of interest were rate of inadmissible solutions and the relative parameter and standard error bias on the between level. The results showed that inadmissible solutions were obtained when there was between level collinearity and the estimation method was maximum likelihood. In the within level multicollinearity condition, all of the solutions were admissible but the bias values were higher compared with the between level collinearity condition. Bayesian estimation appeared to be robust in obtaining admissible parameters but the relative bias was higher than for maximum likelihood estimation. Finally, as expected, high ICC produced less biased results compared to medium ICC conditions.

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

Effect of Boron on the Hot Ductility of Resulfurized Low-Carbon Free-Cutting Steel

NASA Astrophysics Data System (ADS)

Liu, Hai-tao; Chen, Wei-qing

2015-09-01

The hot ductility of resulfurized low-carbon free-cutting steel with boron additives is studied in the temperature range 850 - 1200°C with the help of a Gleeble-1500 thermomechanical simulator. The introduction of boron increases hot ductility, especially at 900 - 1050°C. In the single-phase austenitic region, this effect is caused by segregation of boron over grain boundaries, acceleration of dynamic recrystallization, and solid-solution softening of deformed austenite.

Low thermal emissivity surfaces using AgNW thin films

NASA Astrophysics Data System (ADS)

Pantoja, Elisa; Bhatt, Rajendra; Liu, Anping; Gupta, Mool C.

2017-12-01

The properties of silver nanowire (AgNW) films in the optical and infrared spectral regime offer an interesting opportunity for a broad range of applications that require low-emissivity coatings. This work reports a method to reduce the thermal emissivity of substrates by the formation of low-emissivity AgNW coating films from solution. The spectral emissivity was characterized by thermal imaging with an FLIR camera, followed by Fourier transform infrared spectroscopy. In a combined experimental and simulation study, we provide fundamental data of the transmittance, reflectance, haze, and emissivity of AgNW thin films. Emissivity values were finely tuned by modifying the concentration of the metal nanowires in the films. The simulation models based on the transfer matrix method developed for the AgNW thin films provided optical values that show a good agreement with the measurements.

Extending the Constant Power Speed Range of the Brushless DC Motor through Dual Mode Inverter Control -- Part I: Theory and Simulation

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

Lawler, J.S.

2001-10-29

An inverter topology and control scheme has been developed that can drive low-inductance, surface-mounted permanent magnet motors over the wide constant power speed range required in electric vehicle applications. This new controller is called the dual-mode inverter control (DMIC) [1]. The DMIC can drive either the Permanent Magnet Synchronous Machine (PMSM) with sinusoidal back emf, or the brushless dc machine (BDCM) with trapezoidal emf in the motoring and regenerative braking modes. In this paper we concentrate on the BDCM under high-speed motoring conditions. Simulation results show that if all motor and inverter loss mechanisms are neglected, the constant power speedmore » range of the DMIC is infinite. The simulation results are supported by closed form expressions for peak and rms motor current and average power derived from analytical solution to the differential equations governing the DMIC/BDCM drive for the lossless case. The analytical solution shows that the range of motor inductance that can be accommodated by the DMIC is more than an order of magnitude such that the DMIC is compatible with both low- and high-inductance BDCMs. Finally, method is given for integrating the classical hysteresis band current control, used for motor control below base speed, with the phase advance of DMIC that is applied above base speed. The power versus speed performance of the DMIC is then simulated across the entire speed range.« less

Fermi level pinning characterisation on ammonium fluoride-treated surfaces of silicon by energy-filtered doping contrast in the scanning electron microscope

PubMed Central

Chee, Augustus K. W.

2016-01-01

Two-dimensional dopant profiling using the secondary electron (SE) signal in the scanning electron microscope (SEM) is a technique gaining impulse for its ability to enable rapid and contactless low-cost diagnostics for integrated device manufacturing. The basis is doping contrast from electrical p-n junctions, which can be influenced by wet-chemical processing methods typically adopted in ULSI technology. This paper describes the results of doping contrast studies by energy-filtering in the SEM from silicon p-n junction specimens that were etched in ammonium fluoride solution. Experimental SE micro-spectroscopy and numerical simulations indicate that Fermi level pinning occurred on the surface of the treated-specimen, and that the doping contrast can be explained in terms of the ionisation energy integral for SEs, which is a function of the dopant concentration, and surface band-bending effects that prevail in the mechanism for doping contrast as patch fields from the specimen are suppressed. PMID:27576347

Improved Fast Centralized Retransmission Scheme for High-Layer Functional Split in 5G Network

NASA Astrophysics Data System (ADS)

Xu, Sen; Hou, Meng; Fu, Yu; Bian, Honglian; Gao, Cheng

2018-01-01

In order to satisfy the varied 5G critical requirements and the virtualization of the RAN hardware, a two-level architecture for 5G RAN has been studied in 3GPP 5G SI stage. The performance of the PDCP-RLC split option and intra-RLC split option, two mainly concerned options for high layer functional split, exist an ongoing debate. This paper firstly gives an overview of CU-DU split study work in 3GPP. By the comparison of implementation complexity, the standardization impact and system performance, our evaluation result shows the PDCP-RLC split Option outperforms the intra-RLC split option. Aiming to how to reduce the retransmission delay during the intra-CU inter-DU handover, the mainly drawback of PDCP-RLC split option, this paper proposes an improved fast centralized retransmission solution with a low implementation complexity. Finally, system level simulations show that the PDCP-RLC split option with the proposed scheme can significantly improve the UE’s experience.

Realism Assessment of Sonic Boom Simulators

NASA Technical Reports Server (NTRS)

Sullivan, Brenda M.; Davies, Patrica; Hodgdon, Kthleen K.; Salamone, Joseph A., III; Pilon, Anthony

2008-01-01

Developments in small supersonic aircraft design are predicted to result in low-intensity sonic booms. Booms generated by current aircraft are similar to those that led to the ban on commercial supersonic fli ght over the US, so are unsuitable for parametric studies of psychoac oustic response to low-intensity booms. Therefore, simulators have be en used to study the impact of predicted low-intensity sonic booms. H owever, simulators have been criticized because, when simulating conv entional-level booms, the sounds were observed to be unrealistic by p eople experienced in listening to sonic booms. Thus, two studies were conducted to measure the perceived realism of three sonic boom simul ators. Experienced listeners rated the realism of conventional sonic boom signatures when played in these simulators. The effects on percei ved realism of factors such as duration of post-boom noise, exclusion of very low frequency components, inclusion of ground reflections, a nd type of simulator were examined. Duration of post-boom noise was f ound to have a strong effect on perceived realism, while type of simu lator had a weak effect. It was determined that post-boom noise had t o be at least 1.5 seconds long for the sound to be rated very realist ic. Loudness level did not affect realism for the range of sounds pla yed in the tests (80-93 dB ASEL).

Role of Brittle Behaviour of Soft Calcarenites Under Low Confinement: Laboratory Observations and Numerical Investigation

NASA Astrophysics Data System (ADS)

Lollino, Piernicola; Andriani, Gioacchino Francesco

2017-07-01

The strength decay that occurs in the post-peak stage, under low confinement stress, represents a key factor of the stress-strain behaviour of rocks. However, for soft rocks this issue is generally underestimated or even neglected in the solution of boundary value problems, as for example those concerning the stability of underground cavities or rocky cliffs. In these cases, the constitutive models frequently used in limit equilibrium analyses or more sophisticated numerical calculations are, respectively, rigid-plastic or elastic-perfectly plastic. In particular, most of commercial continuum-based numerical codes propose a variety of constitutive models, including elasticity, elasto-plasticity, strain-softening and elasto-viscoplasticity, which are not exhaustive in simulating the progressive failure mechanisms affecting brittle rock materials, these being characterized by material detachment and crack opening and propagation. As a consequence, a numerical coupling with mechanical joint propagation is needed to cope with fracture mechanics. Therefore, continuum-based applications that treat the simulation of the failure processes of intact rock masses at low stress levels may need the adoption of numerical techniques capable of implementing fracture mechanics and rock brittleness concepts, as it is shown in this paper. This work is aimed at highlighting, for some applications of rock mechanics, the essential role of post-peak brittleness of soft rocks by means of the application of a hybrid finite-discrete element method. This method allows for a proper simulation of the brittle rock behaviour and the related mechanism of fracture propagation. In particular, the paper presents two ideal problems, represented by a shallow underground cave and a vertical cliff, for which the evolution of the stability conditions is investigated by comparing the solutions obtained implementing different brittle material responses with those resulting from the assumption of perfectly plastic behaviour. To this purpose, a series of petrophysical and mechanical tests were conducted on samples of soft calcarenite belonging to the Calcarenite di Gravina Fm. (Apulia, Southern Italy), focusing specific attention on the post-peak behaviour of the material under three types of loading (compression, indirect tension and shear). Typical geometrical features representative of real rock engineering problems observed in Southern Italy were assumed in the problems examined. The numerical results indicate the impact of soft rock brittleness in the assessment of stability and highlight the need for the adoption of innovative numerical techniques to analyse these types of problems properly.

Numerical and experimental capabilities for studying rocket plume-regolith interactions

NASA Astrophysics Data System (ADS)

White, C.; Scanlon, T. J.; Merrifield, J. A.; Kontis, K.; Langener, T.; Alves, J.

2016-11-01

Soft landings on extra-terrestrial airless bodies will be required for future sample return missions, such as the Phobos Sample Return (PhSR). PhSR is a candidate mission of ESA's Mars Robotic Exploration Preparation (MREP-2) Programme. Its main objective is to acquire and return a sample from the Martian moon Phobos, after a scientific characterisation phase of the moon and of the landing site. If a rocket is used to slow down the spacecraft to a vertical descent velocity that it will be able to free-fall from, care has to be taken to ensure that the rocket exhaust does not contaminate the surface regolith that is to be collected, and that the rocket does not cause unacceptable levels of erosion to the surface, which could jeopardise the mission. In addition to the work being done in the scope of PhSR, the European Space Agency is funding an experimental facility for investigating these nozzle expansion problems; the current progress of this is described. To support this work, an uncoupled hybrid computational fluid dynamics-direct simulation Monte Carlo method is developed and used to simulate the exhaust of a mono-propellant rocket above the surface of an airless body. The pressure, shear stress, and heat flux at the surface are compared to an analytical free-molecul solution to determine the altitude above which the free-molecular solution is suffcient for predicting these properties. The pressures match well as low as 15 m above the surface, but the heat flux and shear stress are not in agreement until an altitude of 40 m. A new adsorption/desorption boundary condition for the direct simulation Monte Carlo code has also been developed for future use in in-depth contamination studies.

Distortion Representation of Forecast Errors for Model Skill Assessment and Objective Analysis

NASA Technical Reports Server (NTRS)

Hoffman, Ross N.

2001-01-01

We completed the formulation of the smoothness penalty functional this past quarter. We used a simplified procedure for estimating the statistics of the FCA solution spectral coefficients from the results of the unconstrained, low-truncation FCA (stopping criterion) solutions. During the current reporting period we have completed the calculation of GEOS-2 model-equivalent brightness temperatures for the 6.7 micron and 11 micron window channels used in the GOES imagery for all 10 cases from August 1999. These were simulated using the AER-developed Optimal Spectral Sampling (OSS) model.

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

Stochastic wave-function unravelling of the generalized Lindblad equation

NASA Astrophysics Data System (ADS)

Semin, V.; Semina, I.; Petruccione, F.

2017-12-01

We investigate generalized non-Markovian stochastic Schrödinger equations (SSEs), driven by a multidimensional counting process and multidimensional Brownian motion introduced by A. Barchielli and C. Pellegrini [J. Math. Phys. 51, 112104 (2010), 10.1063/1.3514539]. We show that these SSEs can be translated in a nonlinear form, which can be efficiently simulated. The simulation is illustrated by the model of a two-level system in a structured bath, and the results of the simulations are compared with the exact solution of the generalized master equation.

Seasonal variation of residence time in spring and groundwater evaluated by CFCs and numerical simulation in mountainous headwater catchment

NASA Astrophysics Data System (ADS)

Tsujimura, Maki; Watanabe, Yasuto; Ikeda, Koichi; Yano, Shinjiro; Abe, Yutaka

2016-04-01

Headwater catchments in mountainous region are the most important recharge area for surface and subsurface waters, additionally time information of the water is principal to understand hydrological processes in the catchments. However, there have been few researches to evaluate variation of residence time of subsurface water in time and space at the mountainous headwaters especially with steep slope. We investigated the temporal variation of the residence time of the spring and groundwater with tracing of hydrological flow processes in mountainous catchments underlain by granite, Yamanashi Prefecture, central Japan. We conducted intensive hydrological monitoring and water sampling of spring, stream and ground waters in high-flow and low-flow seasons from 2008 through 2013 in River Jingu Watershed underlain by granite, with an area of approximately 15 km2 and elevation ranging from 950 m to 2000 m. The CFCs, stable isotopic ratios of oxygen-18 and deuterium, inorganic solute constituent concentrations were determined on all water samples. Also, a numerical simulation was conducted to reproduce of the average residence times of the spring and groundwater. The residence time of the spring water estimated by the CFCs concentration ranged from 10 years to 60 years in space within the watershed, and it was higher (older) during the low flow season and lower (younger) during the high flow season. We tried to reproduce the seasonal change of the residence time in the spring water by numerical simulation, and the calculated residence time of the spring water and discharge of the stream agreed well with the observed values. The groundwater level was higher during the high flow season and the groundwater dominantly flowed through the weathered granite with higher permeability, whereas that was lower during the low flow season and that flowed dominantly through the fresh granite with lower permeability. This caused the seasonal variation of the residence time of the spring water, older in low flow season and younger in the high flow season in the watershed. As a result, the numerical model simulated successfully the dynamics of the groundwater flow and residence time in the spring water.

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.

Measurement, modeling, and simulation of cryogenic SiGe HBT amplifier circuits for fast single spin readout

NASA Astrophysics Data System (ADS)

England, Troy; Curry, Matthew; Carr, Steve; Swartzentruber, Brian; Lilly, Michael; Bishop, Nathan; Carrol, Malcolm

2015-03-01

Fast, low-power quantum state readout is one of many challenges facing quantum information processing. Single electron transistors (SETs) are potentially fast, sensitive detectors for performing spin readout of electrons bound to Si:P donors. From a circuit perspective, however, their output impedance and nonlinear conductance are ill suited to drive the parasitic capacitance typical of coaxial conductors used in cryogenic environments, necessitating a cryogenic amplification stage. We will discuss calibration data, as well as modeling and simulation of cryogenic silicon-germanium (SiGe) heterojunction bipolar transistor (HBT) circuits connected to a silicon SET and operating at 4 K. We find a continuum of solutions from simple, single-HBT amplifiers to more complex, multi-HBT circuits suitable for integration, with varying noise levels and power vs. bandwidth tradeoffs. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-94AL85000.

A VERSATILE FAMILY OF GALACTIC WIND MODELS

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

Bustard, Chad; Zweibel, Ellen G.; D’Onghia, Elena, E-mail: bustard@wisc.edu

2016-03-01

We present a versatile family of model galactic outflows including non-uniform mass and energy source distributions, a gravitational potential from an extended mass source, and radiative losses. The model easily produces steady-state wind solutions for a range of mass-loading factors, energy-loading factors, galaxy mass, and galaxy radius. We find that, with radiative losses included, highly mass-loaded winds must be driven at high central temperatures, whereas low mass-loaded winds can be driven at low temperatures just above the peak of the cooling curve, meaning radiative losses can drastically affect the wind solution even for low mass-loading factors. By including radiative losses,more » we are able to show that subsonic flows can be ignored as a possible mechanism for expelling mass and energy from a galaxy compared to the more efficient transonic solutions. Specifically, the transonic solutions with low mass loading and high energy loading are the most efficient. Our model also produces low-temperature, high-velocity winds that could explain the prevalence of low-temperature material in observed outflows. Finally, we show that our model, unlike the well-known Chevalier and Clegg model, can reproduce the observed linear relationship between wind X-ray luminosity and star formation rate (SFR) over a large range of SFR from 1–1000 M{sub ⊙} yr{sup −1} assuming the wind mass-loading factor is higher for low-mass, and hence, low-SFR galaxies. We also constrain the allowed mass-loading factors that can fit the observed X-ray luminosity versus SFR trend, further suggesting an inverse relationship between mass loading and SFR as explored in advanced numerical simulations.« less

What Can Interfacial Water Molecules Tell Us About Solute Structure?

NASA Astrophysics Data System (ADS)

Willard, Adam

The molecular structure of bulk liquid water reflects a molecular tendency to engage in tetrahedrally coordinated hydrogen bonding. At a solute interface waters preferred three-dimensional hydrogen bonding network must conform to a locally anisotropy interfacial environment. Interfacial water molecules adopt configurations that balance water-solute and water-water interactions. The arrangements of interfacial water molecules, therefore encode information about the effective solute-water interactions. This solute-specific information is difficult to extract, however, because interfacial structure also reflects waters collective response to an anisotropic hydrogen bonding environment. Here I present a methodology for characterizing the molecular-level structure of liquid water interface from simulation data. This method can be used to explore waters static and/or dynamic response to a wide range of chemically and topologically heterogeneous solutes such as proteins.

Radio-Frequency Tank Eigenmode Sensor for Propellant Quantity Gauging

NASA Technical Reports Server (NTRS)

Zimmerli, Gregory A.; Buchanan, David A.; Follo, Jeffrey C.; Vaden, Karl R.; Wagner, James D.; Asipauskas, Marius; Herlacher, Michael D.

2010-01-01

Although there are several methods for determining liquid level in a tank, there are no proven methods to quickly gauge the amount of propellant in a tank while it is in low gravity or under low-settling thrust conditions where propellant sloshing is an issue. Having the ability to quickly and accurately gauge propellant tanks in low-gravity is an enabling technology that would allow a spacecraft crew or mission control to always know the amount of propellant onboard, thus increasing the chances for a successful mission. The Radio Frequency Mass Gauge (RFMG) technique measures the electromagnetic eigenmodes, or natural resonant frequencies, of a tank containing a dielectric fluid. The essential hardware components consist of an RF network analyzer that measures the reflected power from an antenna probe mounted internal to the tank. At a resonant frequency, there is a drop in the reflected power, and these inverted peaks in the reflected power spectrum are identified as the tank eigenmode frequencies using a peak-detection software algorithm. This information is passed to a pattern-matching algorithm, which compares the measured eigenmode frequencies with a database of simulated eigenmode frequencies at various fill levels. A best match between the simulated and measured frequency values occurs at some fill level, which is then reported as the gauged fill level. The database of simulated eigenmode frequencies is created by using RF simulation software to calculate the tank eigenmodes at various fill levels. The input to the simulations consists of a fairly high-fidelity tank model with proper dimensions and including internal tank hardware, the dielectric properties of the fluid, and a defined liquid/vapor interface. Because of small discrepancies between the model and actual hardware, the measured empty tank spectra and simulations are used to create a set of correction factors for each mode (typically in the range of 0.999 1.001), which effectively accounts for the small discrepancies. These correction factors are multiplied to the modes at all fill levels. By comparing several measured modes with the simulations, it is possible to accurately gauge the amount of propellant in the tank. An advantage of the RFMG approach of applying computer simulations and a pattern-matching algorithm is that the Although there are several methods for determining liquid level in a tank, there are no proven methods to quickly gauge the amount of propellant in a tank while it is in low gravity or under low-settling thrust conditions where propellant sloshing is an issue. Having the ability to quickly and accurately gauge propellant tanks in low-gravity is an enabling technology that would allow a spacecraft crew or mission control to always know the amount of propellant onboard, thus increasing the chances for a successful mission. The Radio Frequency Mass Gauge (RFMG) technique measures the electromagnetic eigenmodes, or natural resonant frequencies, of a tank containing a dielectric fluid. The essential hardware components consist of an RF network analyzer that measures the reflected power from an antenna probe mounted internal to the tank. At a resonant frequency, there is a drop in the reflected power, and these inverted peaks in the reflected power spectrum are identified as the tank eigenmode frequencies using a peak-detection software algorithm. This information is passed to a pattern-matching algorithm, which compares the measured eigenmode frequencies with a database of simulated eigenmode frequencies at various fill levels. A best match between the simulated and measured frequency values occurs at some fill level, which is then reported as the gauged fill level. The database of simulated eigenmode frequencies is created by using RF simulation software to calculate the tank eigenmodes at various fill levels. The input to the simulations consists of a fairly high-fidelity tank model with proper dimensions and including internal tank harare, the dielectric properties of the fluid, and a defined liquid/vapor interface. Because of small discrepancies between the model and actual hardware, the measured empty tank spectra and simulations are used to create a set of correction factors for each mode (typically in the range of 0.999 1.001), which effectively accounts for the small discrepancies. These correction factors are multiplied to the modes at all fill levels. By comparing several measured modes with the simulations, it is possible to accurately gauge the amount of propellant in the tank. An advantage of the RFMG approach of applying computer simulations and a pattern-matching algorithm is that the

A coupled ALE-AMR method for shock hydrodynamics

DOE PAGES

Waltz, J.; Bakosi, J.

2018-03-05

We present a numerical method combining adaptive mesh refinement (AMR) with arbitrary Lagrangian-Eulerian (ALE) mesh motion for the simulation of shock hydrodynamics on unstructured grids. The primary goal of the coupled method is to use AMR to reduce numerical error in ALE simulations at reduced computational expense relative to uniform fine mesh calculations, in the same manner that AMR has been used in Eulerian simulations. We also identify deficiencies with ALE methods that AMR is able to mitigate, and discuss the unique coupling challenges. The coupled method is demonstrated using three-dimensional unstructured meshes of up to O(10 7) tetrahedral cells.more » Convergence of ALE-AMR solutions towards both uniform fine mesh ALE results and analytic solutions is demonstrated. Speed-ups of 5-10× for a given level of error are observed relative to uniform fine mesh calculations.« less

A coupled ALE-AMR method for shock hydrodynamics

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

Waltz, J.; Bakosi, J.

We present a numerical method combining adaptive mesh refinement (AMR) with arbitrary Lagrangian-Eulerian (ALE) mesh motion for the simulation of shock hydrodynamics on unstructured grids. The primary goal of the coupled method is to use AMR to reduce numerical error in ALE simulations at reduced computational expense relative to uniform fine mesh calculations, in the same manner that AMR has been used in Eulerian simulations. We also identify deficiencies with ALE methods that AMR is able to mitigate, and discuss the unique coupling challenges. The coupled method is demonstrated using three-dimensional unstructured meshes of up to O(10 7) tetrahedral cells.more » Convergence of ALE-AMR solutions towards both uniform fine mesh ALE results and analytic solutions is demonstrated. Speed-ups of 5-10× for a given level of error are observed relative to uniform fine mesh calculations.« less

Development of a numerical model to simulate groundwater flow in the shallow aquifer system of Assateague Island, Maryland and Virginia

USGS Publications Warehouse

Masterson, John P.; Fienen, Michael N.; Gesch, Dean B.; Carlson, Carl S.

2013-01-01

A three-dimensional groundwater-flow model was developed for Assateague Island in eastern Maryland and Virginia to simulate both groundwater flow and solute (salt) transport to evaluate the groundwater system response to sea-level rise. The model was constructed using geologic and spatial information to represent the island geometry, boundaries, and physical properties and was calibrated using an inverse modeling parameter-estimation technique. An initial transient solute-transport simulation was used to establish the freshwater-saltwater boundary for a final calibrated steady-state model of groundwater flow. This model was developed as part of an ongoing investigation by the U.S. Geological Survey Climate and Land Use Change Research and Development Program to improve capabilities for predicting potential climate-change effects and provide the necessary tools for adaptation and mitigation of potentially adverse impacts.

A Low Cost Microcomputer System for Process Dynamics and Control Simulations.

ERIC Educational Resources Information Center

Crowl, D. A.; Durisin, M. J.

1983-01-01

Discusses a video simulator microcomputer system used to provide real-time demonstrations to strengthen students' understanding of process dynamics and control. Also discusses hardware/software and simulations developed using the system. The four simulations model various configurations of a process liquid level tank system. (JN)

Solvent effects on the properties of hyperbranched polythiophenes.

PubMed

Torras, Juan; Zanuy, David; Aradilla, David; Alemán, Carlos

2016-09-21

The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent DFT (TD-DFT) methods; (ii) hybrid QM/MM calculations, in which the solute and solvent molecules are represented at the DFT level as point charges, respectively, on snapshots extracted from classical molecular dynamics (MD) simulations using explicit solvent molecules, and (iii) QM/MM-MD trajectories in which the solute is described at the DFT or TD-DFT level and the explicit solvent molecules are represented using classical force-fields. Calculations have been performed in dichloromethane, tetrahydrofuran and dimethylformamide. A comparison of the results obtained using the different approaches with the available experimental data indicates that the incorporation of effects associated with both the conformational dynamics of the dendrimer and the explicit solvent molecules is strictly necessary to satisfactorily reproduce the properties of the investigated systems. Accordingly, QM/MM-MD simulations are able to capture such effects providing a reliable description of electronic properties-conformational flexibility relationships in all-Th dendrimers.

Extreme groundwater levels caused by extreme weather conditions - the highest ever measured groundwater levels in Middle Germany and their management

NASA Astrophysics Data System (ADS)

Reinstorf, F.

2016-12-01

Extreme weather conditions during the years 2009 - 2011 in combination with changes in the regional water management and possible impacts of climate change led to maximum groundwater levels in large areas of Germany in 2011. This resulted in extensive water logging, with problems especially in urban areas near rivers, where water logging produced huge problems for buildings and infrastructure. The acute situation still exists in many areas and requires the development of solution concepts. Taken the example of the Elbe-Saale-Region in the Federal State of Saxony-Anhalt, were a pilot research project was carried out, the analytical situation, the development of a management tool and the implementation of a groundwater management concept are shown. The central tool is a coupled water budget - groundwater flow model. In combination with sophisticated multi-scale parameter estimation, a high resolution groundwater level simulation was carried out. A decision support process with a very intensive stakeholder interaction combined with high resolution simulations enables the development of a management concept for extreme groundwater situations in consideration of sustainable and environmentally sound solutions mainly on the base of passive measures.

Extreme groundwater levels caused by extreme weather conditions - the highest ever measured groundwater levels in Middle Germany and their management

NASA Astrophysics Data System (ADS)

Reinstorf, Frido; Kramer, Stefanie; Koch, Thomas; Seifert, Sven; Monninkhoff, Bertram; Pfützner, Bernd

2017-04-01

Extreme weather conditions during the years 2009 - 2011 in combination with changes in the regional water management and possible impacts of climate change led to maximum groundwater levels in large areas of Germany in 2011. This resulted in extensive water logging, with problems especially in urban areas near rivers, where water logging produced huge problems for buildings and infrastructure. The acute situation still exists in many areas and requires the development of solution concepts. Taken the example of the Elbe-Saale-Region in the Federal State of Saxony-Anhalt, were a pilot research project was carried out, the analytical situation, the development of a management tool and the implementation of a groundwater management concept are shown. The central tool is a coupled water budget - groundwater flow model. In combination with sophisticated multi-scale parameter estimation, a high resolution groundwater level simulation was carried out. A decision support process with a very intensive stakeholder interaction combined with high resolution simulations enables the development of a management concept for extreme groundwater situations in consideration of sustainable and environmentally sound solutions mainly on the base of passive measures.

Simulation for assessment of bulk cargo berths number

NASA Astrophysics Data System (ADS)

Kuznetsov, A. L.; Kirichenko, A. V.; Slitsan, A. E.

2017-10-01

The world trade volumes of mineral resources have been growing constantly for decades, notwithstanding any economical crises. At the same time, the proximity of the bulk materials as products to the starting point of the integrated value added or logistic supply chain makes their unit price relatively low. This fact automatically causes a strong economic sensitivity of the supply chain to the level of operational expenses in every link. The core of the integrated logistic supply chain is its maritime segment, with the fleet and terminals (i.e. the cargo transportation system) serving as the base platform for it. In its turn, the terminal berths play a role of the interface between the fleet and the land-transportation sub-system. Current development of the maritime transportation technologies, ships and terminal specialization, vessel size growth, rationalization of route patterns, regionalization of trade etc., has made conventional calculation methods inadequate. The solution of the problem is in using object oriented simulation. At the same time, this approch usually assumes only ad hoc models. Thus, it does not provide the generality of its conventional analytical predecessors. The time and labor consumpting procedure of simulation results in a very narrow application domain of the model. This article describes a new simulation instrument, combining the generality of the analytical technoques with the efficiency of the object-oriented simulation. The approach implemented as a software module, which validity and adequacy are proved. The software was tested on several sea terminal design projects and confirmed its efficiency.

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.

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.

Accurate theoretical prediction of vibrational frequencies in an inhomogeneous dynamic environment: A case study of a glutamate molecule in water solution and in a protein-bound form

PubMed Central

Speranskiy, Kirill; Kurnikova, Maria

2012-01-01

We propose a hierarchical approach to model vibrational frequencies of a ligand in a strongly fluctuating inhomogeneous environment such as a liquid solution or when bound to a macromolecule, e.g., a protein. Vibrational frequencies typically measured experimentally are ensemble averaged quantities which result (in part) from the influence of the strongly fluctuating solvent. Solvent fluctuations can be sampled effectively by a classical molecular simulation, which in our model serves as the first, low level of the hierarchy. At the second high level of the hierarchy a small subset of system coordinates is used to construct a patch of the potential surface (ab initio) relevant to the vibration in question. This subset of coordinates is under the influence of an instantaneous external force exerted by the environment. The force is calculated at the lower level of the hierarchy. The proposed methodology is applied to model vibrational frequencies of a glutamate in water and when bound to the Glutamate receptor protein and its mutant. Our results are in close agreement with the experimental values and frequency shifts measured by the Jayaraman group by the Fourier transform infrared spectroscopy [Q. Cheng et al., Biochem. 41, 1602 (2002)]. Our methodology proved useful in successfully reproducing vibrational frequencies of a ligand in such a soft, flexible, and strongly inhomogeneous protein as the Glutamate receptor. PMID:15260697

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

Effect of molecular side groups and local nanoenvironment on photodegradation and its reversibility

NASA Astrophysics Data System (ADS)

Quist, Nicole; Li, Mark; Tollefsen, Ryan; Haley, Michael; Anthony, John; Ostroverkhova, Oksana

2018-02-01

Degradation of organic semiconductors in the presence of oxygen is one of the bottlenecks preventing their wide-spread use in optoelectronic devices. The first step towards such degradation in functionalized pentacene (Pn) derivatives is formation of endoperoxide (EPO), which can either revert back to the parent molecule or proceed to molecule decomposition. We present the study of reversibility of EPO formation through probing the photophysical properties of functionalized fluorinated pentacene (Pn-R-F8) derivatives. Experiments are done in solutions and in films both at the single molecule level and in the bulk. In solutions, degradation of optical absorption and its partial recovery after thermolysis were quantified for various derivatives depending on the solvent. At the single molecule level, low concentrations of each type of molecules were imaged in a variety of polymer matrices at 633 nm excitation at room temperature in air using wide-field fluorescence microscopy. Fluorescence time trajectories were collected and statistically analyzed to quantify blinking due to reversible EPO formation depending on the host matrix. To understand the physical changes of the molecular system, a Monte Carlo method was used to create a multi-level simulation, which enabled us to relate the change in the molecular transition rates to the experimentally measured parameters. At the bulk level, photoluminescence decay due to photobleaching and recovery due to EPO reconversion were measured for the same derivatives incorporated into various matrices. These studies provide insight into the synergistic effect of the local nanoenvironment and molecular side groups on the oxygen-related degradation and subsequent recovery which is important for development of organic electronic devices.

Effect of excimer laser annealing on a-InGaZnO thin-film transistors passivated by solution-processed hybrid passivation layers

NASA Astrophysics Data System (ADS)

Bermundo, Juan Paolo; Ishikawa, Yasuaki; Fujii, Mami N.; Nonaka, Toshiaki; Ishihara, Ryoichi; Ikenoue, Hiroshi; Uraoka, Yukiharu

2016-01-01

We demonstrate the use of excimer laser annealing (ELA) as a low temperature annealing alternative to anneal amorphous InGaZnO (a-IGZO) thin-film transistors (TFTs) passivated by a solution-processed hybrid passivation layer. Usually, a-IGZO is annealed using thermal annealing at high temperatures of up to 400 °C. As an alternative to high temperature thermal annealing, two types of ELA, XeCl (308 nm) and KrF (248 nm) ELA, are introduced. Both ELA types enhanced the electrical characteristics of a-IGZO TFTs leading to a mobility improvement of ~13 cm2 V-1 s-1 and small threshold voltage which varied from ~0-3 V. Furthermore, two-dimensional heat simulation using COMSOL Multiphysics was used to identify possible degradation sites, analyse laser heat localization, and confirm that the substrate temperature is below 50 °C. The two-dimensional heat simulation showed that the substrate temperature remained at very low temperatures, less than 30 °C, during ELA. This implies that any flexible material can be used as the substrate. These results demonstrate the large potential of ELA as a low temperature annealing alternative for already-passivated a-IGZO TFTs.

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.

Fingering dynamics on the adsorbed solute with influence of less viscous and strong sample solvent.

PubMed

Rana, Chinar; Mishra, Manoranjan

2014-12-07

Viscous fingering is a hydrodynamic instability that sets in when a low viscous fluid displaces a high viscous fluid and creates complex patterns in porous media flows. Fundamental facets of the displacement process, such as the solute concentration distribution, spreading length, and the solute mixing, depend strongly on the type of pattern created by the unstable interface of the underlying fluids. In the present study, the frontal interface of the sample shows viscous fingering and the strong solvent causes the retention of the solute to depend on the solvent concentration. This work presents a computational investigation to explore the effect of the underlying physico-chemical phenomena, (i.e., the combined effects of solvent strength, retention, and viscous fingering) on the dynamics of the adsorbed solute. A linear adsorption isotherm has been assumed between the mobile and stationary phases of the solute. We carried out the numerical simulations by considering a rectangular Hele-Shaw cell as an analog to 2D-porous media containing a three component system (displacing fluid, sample solvent, solute) to map out the evolution of the solute concentration. We observed that viscous fingering at the frontal interface of the strong sample solvent intensifies the band broadening of the solute zone. Also notable increase in the spreading dynamics of the solute has been observed for less viscous and strong sample solvent as compared to the high viscous sample slices or in the pure dispersive case. On the contrary, the solute gets intensively mixed at early times for more viscous sample in comparison to less viscous one. The results of the simulations are in qualitative agreement with the behavior observed in the liquid chromatography column experiments.

Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys

NASA Astrophysics Data System (ADS)

Wang, Xin-Xin; Niu, Liang-Liang; Wang, Shaoqing

2018-04-01

Systematic energetics analysis on the shape preference, relative stability and radiation-induced segregation of interstitial loops in nickel-containing single-phase concentrated solid-solution alloys have been conducted using atomistic simulations. It is shown that the perfect loops prefer rhombus shape for its low potential energy, while the Frank faulted loops favor ellipse for its low potential energy and the possible large configurational entropy. The decrease of stacking fault energy with increasing compositional complexity provides the energetic driving force for the formation of faulted loops, which, in conjunction with the kinetic factors, explains the experimental observation that the fraction of faulted loops rises with increasing compositional complexity. Notably, the kinetics is primarily responsible for the absence of faulted loops in nickel-cobalt with a very low stacking fault energy. We further demonstrate that the simultaneous nickel enrichment and iron/chromium depletion on interstitial loops can be fully accounted for by their energetics.

Polyimide/Carbon Nanotube Composite Films for Electrostatic Charge Mitigation

NASA Technical Reports Server (NTRS)

Delozier, D. M.; Tigelaar, D. M.; Watson, K. A.; Smith, J. G., Jr.; Lillehei, P. T.; Connell, J. W.

2004-01-01

Low color, space environmentally durable polymeric films with sufficient electrical conductivity to mitigate electrostatic charge build-up have been under investigation as part of a materials development activity. In the work described herein, single-walled carbon nanotubes (SWNT) solutions were dispersed in solutions of a novel ionomer in N,N-dimethylacetamide resulting in homogenous suspensions or quasi-solutions. The ionomer was used to aid in the dispersal of SWNTs in to a soluble, low color space environmentally durable polyimide. The use of the ionomer as a dispersant enabled the nanotubes to be dispersed at loading levels up to 3 weight % in a polyimide solution without visual agglomeration. The films were further characterized for their electrical and mechanical properties.

A molecular dynamics computer simulation study of room-temperature ionic liquids. II. Equilibrium and nonequilibrium solvation dynamics.

PubMed

Shim, Y; Choi, M Y; Kim, Hyung J

2005-01-22

The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M. Y. Choi and H. J. Kim, J. Chem. Phys. 122, 044510 (2005)] is extended to investigate dynamic properties of these liquids. Solvent fluctuation dynamics near equilibrium are studied via MD and associated time-dependent friction is analyzed via the generalized Langevin equation. Nonequilibrium solvent relaxation following an instantaneous change in the solute charge distribution and accompanying solvent structure reorganization are also investigated. Both equilibrium and nonequilibrium solvation dynamics are characterized by at least two vastly different time scales--a subpicosecond inertial regime followed by a slow diffusive regime. Solvent regions contributing to the subpicosecond nonequilibrium relaxation are found to vary significantly with initial solvation configurations, especially near the solute. If the solvent density near the solute is sufficiently high at the outset of the relaxation, subpicosecond dynamics are mainly governed by the motions of a few ions close to the solute. By contrast, in the case of a low local density, solvent ions located not only close to but also relatively far from the solute participate in the subpicosecond relaxation. Despite this difference, linear response holds reasonably well in both ionic liquids. (c) 2005 American Institute of Physics.

Multiobjective optimization of low impact development stormwater controls

NASA Astrophysics Data System (ADS)

Eckart, Kyle; McPhee, Zach; Bolisetti, Tirupati

2018-07-01

Green infrastructure such as Low Impact Development (LID) controls are being employed to manage the urban stormwater and restore the predevelopment hydrological conditions besides improving the stormwater runoff water quality. Since runoff generation and infiltration processes are nonlinear, there is a need for identifying optimal combination of LID controls. A coupled optimization-simulation model was developed by linking the U.S. EPA Stormwater Management Model (SWMM) to the Borg Multiobjective Evolutionary Algorithm (Borg MOEA). The coupled model is capable of performing multiobjective optimization which uses SWMM simulations as a tool to evaluate potential solutions to the optimization problem. The optimization-simulation tool was used to evaluate low impact development (LID) stormwater controls. A SWMM model was developed, calibrated, and validated for a sewershed in Windsor, Ontario and LID stormwater controls were tested for three different return periods. LID implementation strategies were optimized using the optimization-simulation model for five different implementation scenarios for each of the three storm events with the objectives of minimizing peak flow in the stormsewers, reducing total runoff, and minimizing cost. For the sewershed in Windsor, Ontario, the peak run off and total volume of the runoff were found to reduce by 13% and 29%, respectively.

The Effect of Testosterone Topical Solution in Hypogonadal Men With Suboptimal Response to a Topical Testosterone Gel.

PubMed

Burns, Patrick R; Kim, Edward D; Ruff, Dustin D; Seftel, Allen D

2018-05-01

This study evaluated the effect of axillary administration of a 2% testosterone solution (Axiron ® ) in hypogonadal (HGN) men who had had a suboptimal response to treatment with a commercially available topical testosterone gel. HGN men averaging 57 years old, with a mean body mass index of 31.9 kg/m 2 and median baseline testosterone level (T-level) of 185.2 ng/dL, who had failed to reach normal T-levels with a topical testosterone gel (Androgel 1.62%, Androgel, Testim, or Fortesta) were treated with a 2% testosterone solution until T-levels reached a normal range (from ≥300 to ≤1,050 ng/dL) or for up to 9 weeks. Outcomes included the cumulative percentage of men with a serum T-level in the normal range during treatment with Axiron and improvement in symptoms of low energy level and low sexual drive. During the study, 95% of HGN men (72/78) attained a T-level in the normal range. The median T-level at endpoint was 495.7 ng/dL, a threefold increase over baseline, p < .001, 70% achieving normal T-levels within the first 2 weeks of treatment. In a post hoc analysis, all subjects with baseline body mass indexes >35 kg/m 2 ( n = 19) achieved T-levels in the normal range. Prior to treatment, over 61% of subjects (48/78) reported impairment in either energy level or sexual drive. After treatment (or testosterone normalization), energy level improved in 75% of subjects and sexual drive improved in 70%. Topical 2% testosterone solution is a safe and effective treatment for HGN men who have had a suboptimal response to previous treatment with topical testosterone gels.

Optimal nonlinear filtering using the finite-volume method

NASA Astrophysics Data System (ADS)

Fox, Colin; Morrison, Malcolm E. K.; Norton, Richard A.; Molteno, Timothy C. A.

2018-01-01

Optimal sequential inference, or filtering, for the state of a deterministic dynamical system requires simulation of the Frobenius-Perron operator, that can be formulated as the solution of a continuity equation. For low-dimensional, smooth systems, the finite-volume numerical method provides a solution that conserves probability and gives estimates that converge to the optimal continuous-time values, while a Courant-Friedrichs-Lewy-type condition assures that intermediate discretized solutions remain positive density functions. This method is demonstrated in an example of nonlinear filtering for the state of a simple pendulum, with comparison to results using the unscented Kalman filter, and for a case where rank-deficient observations lead to multimodal probability distributions.

Adaptive surrogate model based multiobjective optimization for coastal aquifer management

NASA Astrophysics Data System (ADS)

Song, Jian; Yang, Yun; Wu, Jianfeng; Wu, Jichun; Sun, Xiaomin; Lin, Jin

2018-06-01

In this study, a novel surrogate model assisted multiobjective memetic algorithm (SMOMA) is developed for optimal pumping strategies of large-scale coastal groundwater problems. The proposed SMOMA integrates an efficient data-driven surrogate model with an improved non-dominated sorted genetic algorithm-II (NSGAII) that employs a local search operator to accelerate its convergence in optimization. The surrogate model based on Kernel Extreme Learning Machine (KELM) is developed and evaluated as an approximate simulator to generate the patterns of regional groundwater flow and salinity levels in coastal aquifers for reducing huge computational burden. The KELM model is adaptively trained during evolutionary search to satisfy desired fidelity level of surrogate so that it inhibits error accumulation of forecasting and results in correctly converging to true Pareto-optimal front. The proposed methodology is then applied to a large-scale coastal aquifer management in Baldwin County, Alabama. Objectives of minimizing the saltwater mass increase and maximizing the total pumping rate in the coastal aquifers are considered. The optimal solutions achieved by the proposed adaptive surrogate model are compared against those solutions obtained from one-shot surrogate model and original simulation model. The adaptive surrogate model does not only improve the prediction accuracy of Pareto-optimal solutions compared with those by the one-shot surrogate model, but also maintains the equivalent quality of Pareto-optimal solutions compared with those by NSGAII coupled with original simulation model, while retaining the advantage of surrogate models in reducing computational burden up to 94% of time-saving. This study shows that the proposed methodology is a computationally efficient and promising tool for multiobjective optimizations of coastal aquifer managements.

Explicit filtering in large eddy simulation using a discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Brazell, Matthew J.

The discontinuous Galerkin (DG) method is a formulation of the finite element method (FEM). DG provides the ability for a high order of accuracy in complex geometries, and allows for highly efficient parallelization algorithms. These attributes make the DG method attractive for solving the Navier-Stokes equations for large eddy simulation (LES). The main goal of this work is to investigate the feasibility of adopting an explicit filter in the numerical solution of the Navier-Stokes equations with DG. Explicit filtering has been shown to increase the numerical stability of under-resolved simulations and is needed for LES with dynamic sub-grid scale (SGS) models. The explicit filter takes advantage of DG's framework where the solution is approximated using a polyno- mial basis where the higher modes of the solution correspond to a higher order polynomial basis. By removing high order modes, the filtered solution contains low order frequency content much like an explicit low pass filter. The explicit filter implementation is tested on a simple 1-D solver with an initial condi- tion that has some similarity to turbulent flows. The explicit filter does restrict the resolution as well as remove accumulated energy in the higher modes from aliasing. However, the ex- plicit filter is unable to remove numerical errors causing numerical dissipation. A second test case solves the 3-D Navier-Stokes equations of the Taylor-Green vortex flow (TGV). The TGV is useful for SGS model testing because it is initially laminar and transitions into a fully turbulent flow. The SGS models investigated include the constant coefficient Smagorinsky model, dynamic Smagorinsky model, and dynamic Heinz model. The constant coefficient Smagorinsky model is over dissipative, this is generally not desirable however it does add stability. The dynamic Smagorinsky model generally performs better, especially during the laminar-turbulent transition region as expected. The dynamic Heinz model which is based on an improved model, handles the laminar-turbulent transition region well while also showing additional robustness.

Simulation of water-quality data at selected stream sites in the Missouri River Basin, Montana

USGS Publications Warehouse

Knapton, J.R.; Jacobson, M.A.

1980-01-01

Modification of sampling programs at some water-quality stations in the Missouri River basin in Montana has eliminated the means by which solute loads have been directly obtained in past years. To compensate for this loss, water-quality and streamflow data were statistically analyzed and solute loads were simulated using computer techniques.Functional relationships existing between specific conductance and solute concentration for monthly samples were used to develop linear regression models. The models were then used to simulate daily solute concentrations using daily specific conductance as the independent variable. Once simulated, the solute concentrations, in milligrams per liter, were transformed into daily solute loads, in tons, using mean daily streamflow records.Computer output was formatted into tables listing simulated mean monthly solute concentrations, in milligrams per liter, and the monthly and annual solute loads, in tons, for water years 1975-78.

Estimation of Hepatitis C Disease Burden and Budget Impact of Treatment Using Health Economic Modeling.

PubMed

Chhatwal, Jagpreet; Chen, Qiushi; Aggarwal, Rakesh

2018-06-01

Oral direct-acting antiviral agents have revolutionized treatment of hepatitis C virus (HCV) infection. Nonetheless, barriers exist to elimination of HCV as a public health threat including low uptake of treatment, limited budget allocations for HCV treatment, and low awareness rates of HCV status among infected people. Mathematical modeling provides a systematic framework to analyze and compare potential solutions and elimination strategies by simulating the HCV epidemic under different conditions. Such models evaluate impact of interventions in advance of implementation. This article describes key components of developing an HCV burden model and illustrates its use by simulating the HCV epidemic in the United States. Copyright © 2018 Elsevier Inc. All rights reserved.

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

PubMed

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

2018-06-12

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

Image understanding systems based on the unifying representation of perceptual and conceptual information and the solution of mid-level and high-level vision problems

NASA Astrophysics Data System (ADS)

Kuvychko, Igor

2001-10-01

Vision is a part of a larger information system that converts visual information into knowledge structures. These structures drive vision process, resolving ambiguity and uncertainty via feedback, and provide image understanding, that is an interpretation of visual information in terms of such knowledge models. A computer vision system based on such principles requires unifying representation of perceptual and conceptual information. Computer simulation models are built on the basis of graphs/networks. The ability of human brain to emulate similar graph/networks models is found. That means a very important shift of paradigm in our knowledge about brain from neural networks to the cortical software. Starting from the primary visual areas, brain analyzes an image as a graph-type spatial structure. Primary areas provide active fusion of image features on a spatial grid-like structure, where nodes are cortical columns. The spatial combination of different neighbor features cannot be described as a statistical/integral characteristic of the analyzed region, but uniquely characterizes such region itself. Spatial logic and topology naturally present in such structures. Mid-level vision processes like clustering, perceptual grouping, multilevel hierarchical compression, separation of figure from ground, etc. are special kinds of graph/network transformations. They convert low-level image structure into the set of more abstract ones, which represent objects and visual scene, making them easy for analysis by higher-level knowledge structures. Higher-level vision phenomena like shape from shading, occlusion, etc. are results of such analysis. Such approach gives opportunity not only to explain frequently unexplainable results of the cognitive science, but also to create intelligent computer vision systems that simulate perceptional processes in both what and where visual pathways. Such systems can open new horizons for robotic and computer vision industries.

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations.

PubMed

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-28

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Kandel, Saugat; Salomon-Ferrer, Romelia; Larsen, Adrien B.; Jain, Abhinandan; Vaidehi, Nagarajan

2016-01-01

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.

Li-ion synaptic transistor for low power analog computing

DOE PAGES

Fuller, Elliot J.; Gabaly, Farid El; Leonard, Francois; ...

2016-11-22

Nonvolatile redox transistors (NVRTs) based upon Li-ion battery materials are demonstrated as memory elements for neuromorphic computer architectures with multi-level analog states, “write” linearity, low-voltage switching, and low power dissipation. Simulations of back propagation using the device properties reach ideal classification accuracy. Finally, physics-based simulations predict energy costs per “write” operation of <10 aJ when scaled to 200 nm × 200 nm.

Modification of ginseng flavors by bitter compounds found in chocolate and coffee.

PubMed

Sook Chung, Hee; Lee, Soo-Yeun

2012-06-01

Ginseng is not widely accepted by U.S. consumers due to its unfamiliar flavors, despite its numerous health benefits. Previous studies have suggested that the bitter compounds in chocolate and coffee may mask the off-flavors of ginseng. The objectives of this study were to: (1) profile sensory characteristics of ginseng extract solution, caffeine solution, cyclo (L-Pro-L-Val) solution, theobromine solution, and 2 model solutions simulating chocolate bitterness; and (2) determine the changes in the sensory characteristics of ginseng extract solution by the addition of the bitter compounds found in chocolate and coffee. Thirteen solutions were prepared in concentrations similar to the levels of the bitter compounds found in coffee and chocolate products. Twelve panelists participated in a descriptive analysis panel which included time-intensity ratings. Ginseng extract was characterized as sweeter, starchier, and more green tea than the other sample solutions. Those characteristics of ginseng extract were effectively modified by the addition of caffeine, cyclo (L-Pro-L-Val), and 2 model solutions. A model solution simulating dark chocolate bitterness was the least influenced in intensities of bitterness by the addition of ginseng extract. Results from time-intensity ratings show that the addition of ginseng extract increased duration time in certain bitterness of the 2 model solutions. Bitter compounds found in dark chocolate could be proposed to effectively mask the unique flavors of ginseng. Future studies blending aroma compounds of chocolate and coffee into such model solutions may be conducted to investigate the influence on the perception of the unique flavors through the congruent flavors. © 2012 Institute of Food Technologists®

Recovery of ammonia from domestic wastewater effluents as liquid fertilizers by integration of natural zeolites and hollow fibre membrane contactors.

PubMed

Sancho, I; Licon, E; Valderrama, C; de Arespacochaga, N; López-Palau, S; Cortina, J L

2017-04-15

The integration of up-concentration processes to increase the efficiency of primary sedimentation, as a solution to achieve energy neutral wastewater treatment plants, requires further post-treatment due to the missing ammonium removal stage. This study evaluated the use of zeolites as a post-treatment step, an alternative to the biological removal process. A natural granular clinoptilolite zeolite was evaluated as a sorbent media to remove low levels (up to 100mg-N/L) of ammonium from treated wastewater using batch and fixed bed columns. After being activated to the Na-form (Z-Na), the granular zeolite shown an ammonium exchange capacity of 29±0.8mgN-NH 4 + /g in single ammonium solutions and 23±0.8mgN-NH 4 + /g in treated wastewater simulating up-concentration effluent at pH=8. The equilibrium removal data were well described by the Langmuir isotherm. The ammonium adsorption into zeolites is a very fast process when compared with polymeric materials (zeolite particle diffusion coefficient around 3×10 -12 m 2 /s). Column experiments with solutions containing 100mgN-NH 4 + /L provide effective sorption and elution rates with concentration factors between 20 and 30 in consecutive operation cycles. The loaded zeolite was regenerated using 2g NaOH/L solution and the rich ammonium/ammonia concentrates 2-3g/L in NaOH were used in a liquid-liquid membrane contactor system in a closed-loop configuration with nitric and phosphoric acid as stripping solutions. The ammonia recovery ratio exceeded 98%. Ammonia nitrate and di-ammonium phosphate concentrated solutions reached up to 2-5% wt. of N. Copyright © 2017 Elsevier B.V. All rights reserved.

Initial conditions for accurate N-body simulations of massive neutrino cosmologies

NASA Astrophysics Data System (ADS)

Zennaro, M.; Bel, J.; Villaescusa-Navarro, F.; Carbone, C.; Sefusatti, E.; Guzzo, L.

2017-04-01

The set-up of the initial conditions in cosmological N-body simulations is usually implemented by rescaling the desired low-redshift linear power spectrum to the required starting redshift consistently with the Newtonian evolution of the simulation. The implementation of this practical solution requires more care in the context of massive neutrino cosmologies, mainly because of the non-trivial scale-dependence of the linear growth that characterizes these models. In this work, we consider a simple two-fluid, Newtonian approximation for cold dark matter and massive neutrinos perturbations that can reproduce the cold matter linear evolution predicted by Boltzmann codes such as CAMB or CLASS with a 0.1 per cent accuracy or below for all redshift relevant to non-linear structure formation. We use this description, in the first place, to quantify the systematic errors induced by several approximations often assumed in numerical simulations, including the typical set-up of the initial conditions for massive neutrino cosmologies adopted in previous works. We then take advantage of the flexibility of this approach to rescale the late-time linear power spectra to the simulation initial redshift, in order to be as consistent as possible with the dynamics of the N-body code and the approximations it assumes. We implement our method in a public code (REPS rescaled power spectra for initial conditions with massive neutrinos https://github.com/matteozennaro/reps) providing the initial displacements and velocities for cold dark matter and neutrino particles that will allow accurate, I.e. 1 per cent level, numerical simulations for this cosmological scenario.

Integration of the Rotation of an Earth-like Body as a Perturbed Spherical Rotor

NASA Astrophysics Data System (ADS)

Ferrer, Sebastián; Lara, Martin

2010-05-01

For rigid bodies close to a sphere, we propose an analytical solution that is free from elliptic integrals and functions, and can be fundamental for application to perturbed problems. After reordering the Hamiltonian as a perturbed spherical rotor, the Lie-series solution is generated up to an arbitrary order. Using the inertia parameters of different solar system bodies, the comparison of the approximate series solution with the exact analytical one shows that the precision reached with relatively low orders is at the same level of the observational accuracy for the Earth and Mars. Thus, for instance, the periodic errors of the mathematical solution are confined to the microarcsecond level with a simple second-order truncation for the Earth. On the contrary, higher orders are required for the mathematical solution to reach a precision at the expected level of accuracy of proposed new theories for the rotational dynamics of the Moon.

Discoloration of titanium alloy in acidic saline solutions with peroxide.

PubMed

Takemoto, Shinji; Hattori, Masayuki; Yoshinari, Masao; Kawada, Eiji; Oda, Yutaka

2013-01-01

The objective of this study was to compare corrosion behavior in several titanium alloys with immersion in acidulated saline solutions containing hydrogen peroxide. Seven types of titanium alloy were immersed in saline solutions with varying levels of pH and hydrogen peroxide content, and resulting differences in color and release of metallic elements determined in each alloy. Some alloys were characterized using Auger electron spectroscopy. Ti-55Ni alloy showed a high level of dissolution and difference in color. With immersion in solution containing hydrogen peroxide at pH 4, the other alloys showed a marked difference in color but a low level of dissolution. The formation of a thick oxide film was observed in commercially pure titanium showing discoloration. The results suggest that discoloration in titanium alloys immersed in hydrogen peroxide-containing acidulated solutions is caused by an increase in the thickness of this oxide film, whereas discoloration of Ti-55Ni is caused by corrosion.

A High Efficiency Boost Converter with MPPT Scheme for Low Voltage Thermoelectric Energy Harvesting

NASA Astrophysics Data System (ADS)

Guan, Mingjie; Wang, Kunpeng; Zhu, Qingyuan; Liao, Wei-Hsin

2016-11-01

Using thermoelectric elements to harvest energy from heat has been of great interest during the last decade. This paper presents a direct current-direct current (DC-DC) boost converter with a maximum power point tracking (MPPT) scheme for low input voltage thermoelectric energy harvesting applications. Zero current switch technique is applied in the proposed MPPT scheme. Theoretical analysis on the converter circuits is explored to derive the equations for parameters needed in the design of the boost converter. Simulations and experiments are carried out to verify the theoretical analysis and equations. A prototype of the designed converter is built using discrete components and a low-power microcontroller. The results show that the designed converter can achieve a high efficiency at low input voltage. The experimental efficiency of the designed converter is compared with a commercial converter solution. It is shown that the designed converter has a higher efficiency than the commercial solution in the considered voltage range.

Diffusion of low-energy electrons in tissue-like liquids.

PubMed

Malamut, C; Paes-Leme, P J; Paschoa, A S

1992-11-01

The spatial-energetic distribution of low-energy electrons was studied for a source located in a liquid medium simulating biological tissue. A time-independent Boltzmann equation was used to model this distribution microscopically. Ionization was treated as a perturbation to a quasi-elastic collision process between the electron and the medium. A diffusion limit was obtained by using a scale parameter, leading to a sequence of recursive partial differential equations whose solutions, associated with a macroscopic scale, were obtained by numerical approximations. As an application, electron ranges were estimated based on these solutions and then compared with values reported in the open literature based on experimental results and on Monte Carlo calculation. Local dosimetry, i.e., the energy imparted to a volume of a sphere with radius equal to the range of low-energy electrons, of low-energy electrons from internal emitters can benefit by the knowledge of the ranges estimated for biological tissue. Auger electron emitters, for example, have been the object of a number of investigations because of their radiobiological significance.

The segmented non-uniform dielectric module design for uniformity control of plasma profile in a capacitively coupled plasma chamber

NASA Astrophysics Data System (ADS)

Xia, Huanxiong; Xiang, Dong; Yang, Wang; Mou, Peng

2014-12-01

Low-temperature plasma technique is one of the critical techniques in IC manufacturing process, such as etching and thin-film deposition, and the uniformity greatly impacts the process quality, so the design for the plasma uniformity control is very important but difficult. It is hard to finely and flexibly regulate the spatial distribution of the plasma in the chamber via controlling the discharge parameters or modifying the structure in zero-dimensional space, and it just can adjust the overall level of the process factors. In the view of this problem, a segmented non-uniform dielectric module design solution is proposed for the regulation of the plasma profile in a CCP chamber. The solution achieves refined and flexible regulation of the plasma profile in the radial direction via configuring the relative permittivity and the width of each segment. In order to solve this design problem, a novel simulation-based auto-design approach is proposed, which can automatically design the positional sequence with multi independent variables to make the output target profile in the parameterized simulation model approximate the one that users preset. This approach employs an idea of quasi-closed-loop control system, and works in an iterative mode. It starts from initial values of the design variable sequences, and predicts better sequences via the feedback of the profile error between the output target profile and the expected one. It never stops until the profile error is narrowed in the preset tolerance.

Engineered Osmosis for Energy Efficient Separations: Optimizing Waste Heat Utilization FINAL SCIENTIFIC REPORT DOE F 241.3

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

NATHAN HANCOCK

2013-01-13

The purpose of this study is to design (i) a stripper system where heat is used to strip ammonia (NH{sub 3}) and carbon dioxide (CO{sub 2}) from a diluted draw solution; and (ii) a condensation or absorption system where the stripped NH{sub 3} and CO{sub 2} are captured in condensed water to form a re-concentrated draw solution. This study supports the Industrial Technologies Program of the DOE Office of Energy Efficiency and Renewable Energy and their Industrial Energy Efficiency Grand Challenge award solicitation. Results from this study show that stimulated Oasys draw solutions composed of a complex electrolyte solution associatedmore » with the dissolution of NH{sub 3} and CO{sub 2} gas in water can successfully be stripped and fully condensed under standard atmospheric pressure. Stripper bottoms NH{sub 3} concentration can reliably be reduced to < 1 mg/L, even when starting with liquids that have an NH{sub 3} mass fraction exceeding 6% to stimulate diluted draw solution from the forward osmosis membrane component of the process. Concentrated draw solution produced by fully condensing the stripper tops was show to exceed 6 M-C with nitrogen-to-carbon (N:C) molar ratios on the order of two. Reducing the operating pressure of the stripper column serves to reduce the partial vapor pressure of both NH{sub 3} and CO{sub 2} in solution and enables lower temperature operation towards integration of industrial low-grade of waste heat. Effective stripping of solutes was observed with operating pressures as low as 100 mbar (3-inHg). Systems operating at reduced pressure and temperature require additional design considerations to fully condense and absorb these constituents for reuse within the Oasys EO system context. Comparing empirical data with process stimulation models confirmed that several key parameters related to vapor-liquid equilibrium and intrinsic material properties were not accurate. Additional experiments and refinement of material property databases within the chosen process stimulation software was required to improve the reliability of process simulations for engineering design support. Data from experiments was also employed to calculate critical mass transfer and system design parameters (such as the height equivalent to a theoretical plate (HETP)) to aid in process design. When measured in a less than optimal design state for the stripping of NH{sub 3} and CO{sub 2} from a simulated dilute draw solution the HETP for one type of commercial stripper packing material was 1.88 ft/stage. During this study it was observed that the heat duty required to vaporize the draw solution solutes is substantially affected by the amount of water boilup also produced to achieve a low NH{sub 3} stripper bottoms concentration specification. Additionally, fluid loading of the stripper packing media is a critical performance parameter that affects all facets of optimum stripper column performance. Condensation of the draw solution tops vapor requires additional process considerations if being conducted in sub-atmospheric conditions and low temperature. Future work will focus on the commercialization of the Oasys EO technology platform for numerous applications in water and wastewater treatment as well as harvesting low enthalpy energy with our proprietary osmotic heat engine. Engineering design related to thermal integration of Oasys EO technology for both low and hig-grade heat applications is underway. Novel thermal recovery processes are also being investigated in addition to the conventional approaches described in this report. Oasys Water plans to deploy commercial scale systems into the energy and zero liquid discharge markets in 2013. Additional process refinement will lead to integration of low enthalpy renewable heat sources for municipal desalination applications.« less

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

Progress in detailed modelling of low foot and high foot implosion experiments on the National Ignition Facility

NASA Astrophysics Data System (ADS)

Clark, D. S.; Weber, C. R.; Eder, D. C.; Haan, S. W.; Hammel, B. A.; Hinkel, D. E.; Jones, O. S.; Kritcher, A. L.; Marinak, M. M.; Milovich, J. L.; Patel, P. K.; Robey, H. F.; Salmonson, J. D.; Sepke, S. M.

2016-05-01

Several dozen high convergence inertial confinement fusion ignition experiments have now been completed on the National Ignition Facility (NIF). These include both “low foot” experiments from the National Ignition Campaign (NIC) and more recent “high foot” experiments. At the time of the NIC, there were large discrepancies between simulated implosion performance and experimental data. In particular, simulations over predicted neutron yields by up to an order of magnitude, and some experiments showed clear evidence of mixing of ablator material deep into the hot spot that could not be explained at the time. While the agreement between data and simulation improved for high foot implosion experiments, discrepancies nevertheless remain. This paper describes the state of detailed modelling of both low foot and high foot implosions using 1-D, 2-D, and 3-D radiation hydrodynamics simulations with HYDRA. The simulations include a range of effects, in particular, the impact of the plastic membrane used to support the capsule in the hohlraum, as well as low-mode radiation asymmetries tuned to match radiography measurements. The same simulation methodology is applied to low foot NIC implosion experiments and high foot implosions, and shows a qualitatively similar level of agreement for both types of implosions. While comparison with the experimental data remains imperfect, a reasonable level of agreement is emerging and shows a growing understanding of the high-convergence implosions being performed on NIF.

A convergent 2D finite-difference scheme for the Dirac–Poisson system and the simulation of graphene

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

Brinkman, D., E-mail: Daniel.Brinkman@asu.edu; School of Mathematical and Statistical Sciences, Arizona State University, Tempe, AZ 85287; Heitzinger, C., E-mail: Clemens.Heitzinger@asu.edu

2014-01-15

We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac–Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac–Poisson system where potentials act as beam splitters or Veselago lenses.

Low NOx heavy fuel combustor concept program

NASA Technical Reports Server (NTRS)

White, D. J.; Kubasco, A. J.

1982-01-01

Three simulated coal gas fuels based on hydrogen and carbon monoxide were tested during an experimental evaluation with a rich lean can combustor: these were a simulated Winkler gas, Lurgi gas and Blue Water gas. All three were simulated by mixing together the necessary pure component species, to levels typical of fuel gases produced from coal. The Lurgi gas was also evaluated with ammonia addition. Fuel burning in a rich lean mode was emphasized. Only the Blue Water gas, however, could be operated in such fashion. This showed that the expected NOx signature form could be obtained, although the absolute values of NOx were above the 75 ppm goals for most operating conditions. Lean combustion produced very low NOx well below 75 ppm with the Winkler and Lurgi gases. In addition, these low levels were not significantly impacted by changes in operating conditions.

Noise reduction in urban LRT networks by combining track based solutions.

PubMed

Vogiatzis, Konstantinos; Vanhonacker, Patrick

2016-10-15

The overall objective of the Quiet-Track project is to provide step-changing track based noise mitigation and maintenance schemes for railway rolling noise in LRT (Light Rail Transit) networks. WP 4 in particular focuses on the combination of existing track based solutions to yield a global performance of at least 6dB(A). The validation was carried out using a track section in the network of Athens Metro Line 1 with an existing outside concrete slab track (RHEDA track) where high airborne rolling noise was observed. The procedure for the selection of mitigation measures is based on numerical simulations, combining WRNOISE and IMMI software tools for noise prediction with experimental determination of the required track and vehicle parameters (e.g., rail and wheel roughness). The availability of a detailed rolling noise calculation procedure allows for detailed designing of measures and of ranking individual measures. It achieves this by including the modelling of the wheel/rail source intensity and of the noise propagation with the ability to evaluate the effect of modifications at source level (e.g., grinding, rail dampers, wheel dampers, change in resiliency of wheels and/or rail fixation) and of modifications in the propagation path (absorption at the track base, noise barriers, screening). A relevant combination of existing solutions was selected in the function of the simulation results. Three distinct existing solutions were designed in detail aiming at a high rolling noise attenuation and not affecting the normal operation of the metro system: Action 1: implementation of sound absorbing precast elements (panel type) on the track bed, Action 2: implementation of an absorbing noise barrier with a height of 1.10-1.20m above rail level, and Action 3: installation of rail dampers. The selected solutions were implemented on site and the global performance was measured step by step for comparison with simulations. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Optimal Discrete Spatial Compression for Beamspace Massive MIMO Signals

NASA Astrophysics Data System (ADS)

Jiang, Zhiyuan; Zhou, Sheng; Niu, Zhisheng

2018-05-01

Deploying massive number of antennas at the base station side can boost the cellular system performance dramatically. Meanwhile, it however involves significant additional radio-frequency (RF) front-end complexity, hardware cost and power consumption. To address this issue, the beamspace-multiple-input-multiple-output (beamspace-MIMO) based approach is considered as a promising solution. In this paper, we first show that the traditional beamspace-MIMO suffers from spatial power leakage and imperfect channel statistics estimation. A beam combination module is hence proposed, which consists of a small number (compared with the number of antenna elements) of low-resolution (possibly one-bit) digital (discrete) phase shifters after the beamspace transformation to further compress the beamspace signal dimensionality, such that the number of RF chains can be reduced beyond beamspace transformation and beam selection. The optimum discrete beam combination weights for the uplink are obtained based on the branch-and-bound (BB) approach. The key to the BB-based solution is to solve the embodied sub-problem, whose solution is derived in a closed-form. Based on the solution, a sequential greedy beam combination scheme with linear-complexity (w.r.t. the number of beams in the beamspace) is proposed. Link-level simulation results based on realistic channel models and long-term-evolution (LTE) parameters are presented which show that the proposed schemes can reduce the number of RF chains by up to $25\\%$ with a one-bit digital phase-shifter-network.

Identifying User Preferences for a Digital Educational Solution for Young Seniors With Diabetes.

PubMed

van der Molen, Pieta; Maas, Anne H; Chen, Wei; van Pul, Carola; Cottaar, Eduardus J E; van Riel, Natal A W; Hilbers, Peter A J; Haak, Harm R

2017-08-01

The Eindhoven Diabetes Education Simulator project was initiated to develop an educational solution that helps diabetes patients understand and learn more about their diabetes. This article describes the identification of user preferences for the development of such solutions. Young seniors (aged 50-65 years) with type 2 diabetes were chosen as the target group because they are likely to have more affinity with digital devices than older people and because 88% of the Dutch diabetes population is >50 years of age. Data about the target group were gathered through literature research and interviews. The literature research covered data about their device use and education preferences. To gain insight into the daily life of diabetes patients and current diabetes education processes, 20 diabetes patients and 10 medical experts were interviewed. The interviews were analyzed using affinity diagrams. Those diagrams, together with the literature data, formed the basis for two personas and corresponding customer journey maps. Literature showed that diabetes prevalence is inversely correlated to educational level. Computer and device use is relatively low within the target group, but is growing. The interviews showed that young seniors like to play board, card, and computer games, with others or alone. Family and loved ones play an important role in their lives. Medical experts are crucial in the diabetes education of young senior diabetes patients. These findings are translated into a list of design aspects that can be used for creating educational solutions.

Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

PubMed

Mok, Daniel W K; Lee, Edmond P F; Chau, Foo-Tim; Dyke, John M

2009-03-10

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

Ego-motion based on EM for bionic navigation

NASA Astrophysics Data System (ADS)

Yue, Xiaofeng; Wang, L. J.; Liu, J. G.

2015-12-01

Researches have proved that flying insects such as bees can achieve efficient and robust flight control, and biologists have explored some biomimetic principles regarding how they control flight. Based on those basic studies and principles acquired from the flying insects, this paper proposes a different solution of recovering ego-motion for low level navigation. Firstly, a new type of entropy flow is provided to calculate the motion parameters. Secondly, EKF, which has been used for navigation for some years to correct accumulated error, and estimation-Maximization, which is always used to estimate parameters, are put together to determine the ego-motion estimation of aerial vehicles. Numerical simulation on MATLAB has proved that this navigation system provides more accurate position and smaller mean absolute error than pure optical flow navigation. This paper has done pioneering work in bionic mechanism to space navigation.

Unsteady Aerodynamic Simulations of a Finned Projectile at a Supersonic Speed With Jet Interaction

DTIC Science & Technology

2014-06-01

20 4.4 Transient Effects During the Jet Event and Time-Accuracy of...35 Figure 27. Transient effects of jet maneuver event for the no initial angular...rate case. ................36 Figure 28. Effect of time step on the coupled solution for the initial low roll rate case: (a) roll rate, (b) roll angle

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.

Evaluation of WRF-Predicted Near-Hub-Height Winds and Ramp Events over a Pacific Northwest Site with Complex Terrain

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

Yang, Qing; Berg, Larry K.; Pekour, Mikhail

The WRF model version 3.3 is used to simulate near hub-height winds and power ramps utilizing three commonly used planetary boundary-layer (PBL) schemes: Mellor-Yamada-Janjic (MYJ), University of Washington (UW), and Yonsei University (YSU). The predicted winds have small mean biases compared with observations. Power ramps and step changes (changes within an hour) consistently show that the UW scheme performed better in predicting up ramps under stable conditions with higher prediction accuracy and capture rates. Both YSU and UW scheme show good performance predicting up- and down- ramps under unstable conditions with YSU being slightly better for ramp durations longer thanmore » an hour. MYJ is the most successful simulating down-ramps under stable conditions. The high wind speed and large shear associated with low-level jets are frequently associated with power ramps, and the biases in predicted low-level jet explain some of the shown differences in ramp predictions among different PBL schemes. Low-level jets were observed as low as ~200 m in altitude over the Columbia Basin Wind Energy Study (CBWES) site, located in an area of complex terrain. The shear, low-level peak wind speeds, as well as the height of maximum wind speed are not well predicted. Model simulations with 3 PBL schemes show the largest variability among them under stable conditions.« less

Water anomalous thermodynamics, attraction, repulsion, and hydrophobic hydration

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

Cerdeiriña, Claudio A., E-mail: calvarez@uvigo.es; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu

A model composed of van der Waals-like and hydrogen bonding contributions that simulates the low-temperature anomalous thermodynamics of pure water while exhibiting a second, liquid-liquid critical point [P. H. Poole et al., Phys. Rev. Lett. 73, 1632 (1994)] is extended to dilute solutions of nonionic species. Critical lines emanating from such second critical point are calculated. While one infers that the smallness of the water molecule may be a relevant factor for those critical lines to move towards experimentally accessible regions, attention is mainly focused on the picture our model draws for the hydration thermodynamics of purely hydrophobic and amphiphilicmore » non-electrolyte solutes. We first focus on differentiating solvation at constant volume from the corresponding isobaric process. Both processes provide the same viewpoint for the low solubility of hydrophobic solutes: it originates from the combination of weak solute-solvent attractive interactions and the specific excluded-volume effects associated with the small molecular size of water. However, a sharp distinction is found when exploring the temperature dependence of hydration phenomena since, in contrast to the situation for the constant-V process, the properties of pure water play a crucial role at isobaric conditions. Specifically, the solubility minimum as well as enthalpy and entropy convergence phenomena, exclusively ascribed to isobaric solvation, are closely related to water’s density maximum. Furthermore, the behavior of the partial molecular volume and the partial molecular isobaric heat capacity highlights the interplay between water anomalies, attraction, and repulsion. The overall picture presented here is supported by experimental observations, simulations, and previous theoretical results.« less

Molybdate transport in a chemically complex aquifer: Field measurements compared with solute-transport model predictions

USGS Publications Warehouse

Stollenwerk, Kenneth G.

1998-01-01

A natural-gradient tracer test was conducted in an unconfined sand and gravel aquifer on Cape Cod, Massachusetts. Molybdate was included in the injectate to study the effects of variable groundwater chemistry on its aqueous distribution and to evaluate the reliability of laboratory experiments for identifying and quantifying reactions that control the transport of reactive solutes in groundwater. Transport of molybdate in this aquifer was controlled by adsorption. The amount adsorbed varied with aqueous chemistry that changed with depth as freshwater recharge mixed with a plume of sewage-contaminated groundwater. Molybdate adsorption was strongest near the water table where pH (5.7) and the concentration of the competing solutes phosphate (2.3 micromolar) and sulfate (86 micromolar) were low. Adsorption of molybdate decreased with depth as pH increased to 6.5, phosphate increased to 40 micromolar, and sulfate increased to 340 micromolar. A one-site diffuse-layer surface-complexation model and a two-site diffuse-layer surface-complexation model were used to simulate adsorption. Reactions and equilibrium constants for both models were determined in laboratory experiments and used in the reactive-transport model PHAST to simulate the two-dimensional transport of molybdate during the tracer test. No geochemical parameters were adjusted in the simulation to improve the fit between model and field data. Both models simulated the travel distance of the molybdate cloud to within 10% during the 2-year tracer test; however, the two-site diffuse-layer model more accurately simulated the molybdate concentration distribution within the cloud.

Multi-fidelity methods for uncertainty quantification in transport problems

NASA Astrophysics Data System (ADS)

Tartakovsky, G.; Yang, X.; Tartakovsky, A. M.; Barajas-Solano, D. A.; Scheibe, T. D.; Dai, H.; Chen, X.

2016-12-01

We compare several multi-fidelity approaches for uncertainty quantification in flow and transport simulations that have a lower computational cost than the standard Monte Carlo method. The cost reduction is achieved by combining a small number of high-resolution (high-fidelity) simulations with a large number of low-resolution (low-fidelity) simulations. We propose a new method, a re-scaled Multi Level Monte Carlo (rMLMC) method. The rMLMC is based on the idea that the statistics of quantities of interest depends on scale/resolution. We compare rMLMC with existing multi-fidelity methods such as Multi Level Monte Carlo (MLMC) and reduced basis methods and discuss advantages of each approach.

ZERO-VALENT IRON FOR HIGH-LEVEL ARSENITE REMOVAL

EPA Science Inventory

This study conducted by flow through column systems was aimed at investigating the feasibility of using zero-valent iron for arsenic remediation in groundwater. A high concentration arsenic solution (50 mg l-1) was prepared by using sodium arsenite (arsenic (III)) to simulate gr...

A mixed parallel strategy for the solution of coupled multi-scale problems at finite strains

NASA Astrophysics Data System (ADS)

Lopes, I. A. Rodrigues; Pires, F. M. Andrade; Reis, F. J. P.

2018-02-01

A mixed parallel strategy for the solution of homogenization-based multi-scale constitutive problems undergoing finite strains is proposed. The approach aims to reduce the computational time and memory requirements of non-linear coupled simulations that use finite element discretization at both scales (FE^2). In the first level of the algorithm, a non-conforming domain decomposition technique, based on the FETI method combined with a mortar discretization at the interface of macroscopic subdomains, is employed. A master-slave scheme, which distributes tasks by macroscopic element and adopts dynamic scheduling, is then used for each macroscopic subdomain composing the second level of the algorithm. This strategy allows the parallelization of FE^2 simulations in computers with either shared memory or distributed memory architectures. The proposed strategy preserves the quadratic rates of asymptotic convergence that characterize the Newton-Raphson scheme. Several examples are presented to demonstrate the robustness and efficiency of the proposed parallel strategy.

Extending BPM Environments of Your Choice with Performance Related Decision Support

NASA Astrophysics Data System (ADS)

Fritzsche, Mathias; Picht, Michael; Gilani, Wasif; Spence, Ivor; Brown, John; Kilpatrick, Peter

What-if Simulations have been identified as one solution for business performance related decision support. Such support is especially useful in cases where it can be automatically generated out of Business Process Management (BPM) Environments from the existing business process models and performance parameters monitored from the executed business process instances. Currently, some of the available BPM Environments offer basic-level performance prediction capabilities. However, these functionalities are normally too limited to be generally useful for performance related decision support at business process level. In this paper, an approach is presented which allows the non-intrusive integration of sophisticated tooling for what-if simulations, analytic performance prediction tools, process optimizations or a combination of such solutions into already existing BPM environments. The approach abstracts from process modelling techniques which enable automatic decision support spanning processes across numerous BPM Environments. For instance, this enables end-to-end decision support for composite processes modelled with the Business Process Modelling Notation (BPMN) on top of existing Enterprise Resource Planning (ERP) processes modelled with proprietary languages.

Austenite grain growth simulation considering the solute-drag effect and pinning effect.

PubMed

Fujiyama, Naoto; Nishibata, Toshinobu; Seki, Akira; Hirata, Hiroyuki; Kojima, Kazuhiro; Ogawa, Kazuhiro

2017-01-01

The pinning effect is useful for restraining austenite grain growth in low alloy steel and improving heat affected zone toughness in welded joints. We propose a new calculation model for predicting austenite grain growth behavior. The model is mainly comprised of two theories: the solute-drag effect and the pinning effect of TiN precipitates. The calculation of the solute-drag effect is based on the hypothesis that the width of each austenite grain boundary is constant and that the element content maintains equilibrium segregation at the austenite grain boundaries. We used Hillert's law under the assumption that the austenite grain boundary phase is a liquid so that we could estimate the equilibrium solute concentration at the austenite grain boundaries. The equilibrium solute concentration was calculated using the Thermo-Calc software. Pinning effect was estimated by Nishizawa's equation. The calculated austenite grain growth at 1473-1673 K showed excellent correspondence with the experimental results.

Removal of Manganese from Solution using Polyamide Membrane

NASA Astrophysics Data System (ADS)

Mathaba, M.; Sithole, N.; Mashifana, T.

2018-03-01

The work demonstrates the performance of polyamide membrane in the removal of manganese ions from single salt aqueous solution simulating real acid mine drainage. The membrane was tested using a dead-end filtration cell with manganese sulphate was used to prepare a feed solution. The membrane flux and metal rejection was evaluated. Effect of operating parameters such as pH, initial feed concentration and pressure on membrane performance was investigated. The pressure was varied between 10 and 15 bar and it was observed that increasing the pressure increases the membrane flux. Acidic pH conditions contributed to the removal of the contaminate as Mn2+ ions are freely at low pH. The percentage rejection was found to be 63.5 to 77.6 % as concentration is increased from 290 ppm to 321 ppm for a feed solution. The membrane showed satisfactory results in removing metal ions from solution.

Dealing with Multiple Solutions in Structural Vector Autoregressive Models.

PubMed

Beltz, Adriene M; Molenaar, Peter C M

2016-01-01

Structural vector autoregressive models (VARs) hold great potential for psychological science, particularly for time series data analysis. They capture the magnitude, direction of influence, and temporal (lagged and contemporaneous) nature of relations among variables. Unified structural equation modeling (uSEM) is an optimal structural VAR instantiation, according to large-scale simulation studies, and it is implemented within an SEM framework. However, little is known about the uniqueness of uSEM results. Thus, the goal of this study was to investigate whether multiple solutions result from uSEM analysis and, if so, to demonstrate ways to select an optimal solution. This was accomplished with two simulated data sets, an empirical data set concerning children's dyadic play, and modifications to the group iterative multiple model estimation (GIMME) program, which implements uSEMs with group- and individual-level relations in a data-driven manner. Results revealed multiple solutions when there were large contemporaneous relations among variables. Results also verified several ways to select the correct solution when the complete solution set was generated, such as the use of cross-validation, maximum standardized residuals, and information criteria. This work has immediate and direct implications for the analysis of time series data and for the inferences drawn from those data concerning human behavior.

The truthful signalling hypothesis: an explicit general equilibrium model.

PubMed

Hausken, Kjell; Hirshleifer, Jack

2004-06-21

In mating competition, the truthful signalling hypothesis (TSH), sometimes known as the handicap principle, asserts that higher-quality males signal while lower-quality males do not (or else emit smaller signals). Also, the signals are "believed", that is, females mate preferentially with higher-signalling males. Our analysis employs specific functional forms to generate analytic solutions and numerical simulations that illuminate the conditions needed to validate the TSH. Analytic innovations include: (1) A Mating Success Function indicates how female mating choices respond to higher and lower signalling levels. (2) A congestion function rules out corner solutions in which females would mate exclusively with higher-quality males. (3) A Malthusian condition determines equilibrium population size as related to per-capita resource availability. Equilibria validating the TSH are achieved over a wide range of parameters, though not universally. For TSH equilibria it is not strictly necessary that the high-quality males have an advantage in terms of lower per-unit signalling costs, but a cost difference in favor of the low-quality males cannot be too great if a TSH equilibrium is to persist. And although the literature has paid less attention to these points, TSH equilibria may also fail if: the quality disparity among males is too great, or the proportion of high-quality males in the population is too large, or if the congestion effect is too weak. Signalling being unprofitable in aggregate, it can take off from a no-signalling equilibrium only if the trait used for signalling is not initially a handicap, but instead is functionally useful at low levels. Selection for this trait sets in motion a bandwagon, whereby the initially useful indicator is pushed by male-male competition into the domain where it does indeed become a handicap.

A significant reduction of ice adhesion on nanostructured surfaces that consist of an array of single-walled carbon nanotubes: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Bao, Luyao; Huang, Zhaoyuan; Priezjev, Nikolai V.; Chen, Shaoqiang; Luo, Kai; Hu, Haibao

2018-04-01

It is well recognized that excessive ice accumulation at low-temperature conditions can cause significant damage to civil infrastructure. The passive anti-icing surfaces provide a promising solution to suppress ice nucleation and enhance ice removal. However, despite extensive efforts, it remains a challenge to design anti-icing surfaces with low ice adhesion. Using all-atom molecular dynamics (MD) simulations, we show that surfaces with single-walled carbon nanotube array (CNTA) significantly reduce ice adhesion due to the extremely low solid areal fraction. It was found that the CNTA surface exhibits up to a 45% decrease in the ice adhesion strength in comparison with the atomically smooth graphene surface. The details of the ice detachment from the CNTA surface were examined for different water-carbon interaction energies and temperatures of the ice cube. Remarkably, the results of MD simulations demonstrate that the ice detaching strength depends linearly on the ratio of the ice-surface interaction energy and the ice temperature. These results open the possibility for designing novel robust surfaces with low ice adhesion for passive anti-icing applications.

Reliability of MEG source imaging of anterior temporal spikes: analysis of an intracranially characterized spike focus.

PubMed

Wennberg, Richard; Cheyne, Douglas

2014-05-01

To assess the reliability of MEG source imaging (MSI) of anterior temporal spikes through detailed analysis of the localization and orientation of source solutions obtained for a large number of spikes that were separately confirmed by intracranial EEG to be focally generated within a single, well-characterized spike focus. MSI was performed on 64 identical right anterior temporal spikes from an anterolateral temporal neocortical spike focus. The effects of different volume conductors (sphere and realistic head model), removal of noise with low frequency filters (LFFs) and averaging multiple spikes were assessed in terms of the reliability of the source solutions. MSI of single spikes resulted in scattered dipole source solutions that showed reasonable reliability for localization at the lobar level, but only for solutions with a goodness-of-fit exceeding 80% using a LFF of 3 Hz. Reliability at a finer level of intralobar localization was limited. Spike averaging significantly improved the reliability of source solutions and averaging 8 or more spikes reduced dependency on goodness-of-fit and data filtering. MSI performed on topographically identical individual spikes from an intracranially defined classical anterior temporal lobe spike focus was limited by low reliability (i.e., scattered source solutions) in terms of fine, sublobar localization within the ipsilateral temporal lobe. Spike averaging significantly improved reliability. MSI performed on individual anterior temporal spikes is limited by low reliability. Reduction of background noise through spike averaging significantly improves the reliability of MSI solutions. Copyright © 2013 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.

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.

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

Phenomenological modeling of abradable wear in turbomachines

NASA Astrophysics Data System (ADS)

Berthoul, Bérenger; Batailly, Alain; Stainier, Laurent; Legrand, Mathias; Cartraud, Patrice

2018-01-01

Abradable materials are widely used as coatings within compressor and turbine stages of modern aircraft engines in order to reduce operating blade-tip/casing clearances and thus maximize energy efficiency. However, rubbing occurrences between blade tips and coating liners may lead to high blade vibratory levels and endanger their structural integrity through fatigue mechanisms. Accordingly, there is a need for a better comprehension of the physical phenomena at play and for an accurate modeling of the interaction, in order to predict potentially unsafe events. To this end, this work introduces a phenomenological model of the abradable coating removal based on phenomena reported in the literature and accounting for key frictional and wear mechanisms including plasticity at junctions, ploughing, micro-rupture and machining. It is implemented within an in-house software solution dedicated to the prediction of full three-dimensional blade/abradable coating interactions within an aircraft engine low pressure compressor. Two case studies are considered. The first one compares the results of an experimental abradable test rig and its simulation. The second one deals with the simulation of interactions in a complete low-pressure compressor. The consistency of the model with experimental observations is underlined, and the impact of material parameter variations on the interaction and wear behavior of the blade is discussed. It is found that even though wear patterns are remarkably robust, results are significantly influenced by abradable coating material properties.

Comparison of metal ion release from different bracket archwire combinations: an in vitro study.

PubMed

Karnam, Srinivas Kumar; Reddy, A Naveen; Manjith, C M

2012-05-01

The metal ion released from the orthodontic appliance may cause allergic reactions particularly nickel and chromium ions. Hence, this study was undertaken to determine the amount of nickel, chromium, copper, cobalt and iron ions released from simulated orthodontic appliance made of new archwires and brackets. Sixty sets of new archwire, band material, brackets and ligature wires were prepared simulating fixed orthodontic appliance. These sets were divided into four groups of fifteen samples each. Group 1: Stainless steel rectangular archwires. Group 2: Rectangular NiTi archwires. Group 3: Rectangular copper NiTi archwires. Group 4: Rectangular elgiloy archwires. These appliances were immersed in 50 ml of artificial saliva solution and stored in polypropylene bottles in the incubator to simulate oral conditions. After 90 days the solution were tested for nickel, chromium, copper, cobalt and iron ions using atomic absorption spectrophotometer. Results showed that high levels of nickel ions were released from all four groups, compared to all other ions, followed by release of iron ion levels. There is no significant difference in the levels of all metal ions released in the different groups. The study confirms that the use of newer brackets and newer archwires confirms the negligible release of metal ions from the orthodontic appliance. The measurable amount of metals, released from orthodontic appliances in artificial saliva, was significantly below the average dietary intake and did not reach toxic concentrations.

Low-momentum ghost dressing function and the gluon mass

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

Boucaud, Ph.; Leroy, J. P.; Le Yaouanc, A.

2010-09-01

We study the low-momentum ghost propagator Dyson-Schwinger equation in the Landau gauge, assuming for the truncation a constant ghost-gluon vertex, as it is extensively done, and a simple model for a massive gluon propagator. Then, regular Dyson-Schwinger equation solutions (the zero-momentum ghost dressing function not diverging) appear to emerge, and we show the ghost propagator to be described by an asymptotic expression reliable up to the order O(q{sup 2}). That expression, depending on the gluon mass and the zero-momentum Taylor-scheme effective charge, is proven to fit pretty well some low-momentum ghost propagator data [I. L. Bogolubsky, E. M. Ilgenfritz, M.more » Muller-Preussker, and A. Sternbeck, Phys. Lett. B 676, 69 (2009); Proc. Sci., LAT2007 (2007) 290] from big-volume lattice simulations where the so-called ''simulated annealing algorithm'' is applied to fix the Landau gauge.« less

Induced infiltration from the Rockaway River and water chemistry in a stratified-drift aquifer at Dover, New Jersey, with a section on modeling ground-water flow in the Rockaway River Valley

USGS Publications Warehouse

Dysart, Joel E.; Rheaume, Stephen J.; Kontis, Angelo L.

1999-01-01

The vertical hydraulic conductivity per unit thickness (streambed leakance) of unconsolidated sediment immediately beneath the channel of the Rockaway River near a municipal well field at Dover, N.J., is between 0.2 and 0.6 feet per day per foot and is probably near the low end of this range. This estimate is based on evaluation of three lines of evidence: (1) Streamflow measurements, which indicated that induced infiltration of river water near the well field averaged 0.67 cubic feet per second; (2) measurements of the rate of downward propagation of diurnal fluctuations in dissolved oxygen and water temperature at three piezometers, which indicated vertical Darcian flow velocities of 0.6 and 1.5 feet per day, respectively; and (3) chemical mixing models based on stable isotopes of oxygen and hydrogen, which indicated that 30 percent of the water reaching a well near the center of the well field was derived from the river. The estimated streambed-leakance values are compatible with other aquifer properties and with hydraulic stresses observed over a 2-year period, as demonstrated by a set of six alternative groundwater flow models of the Rockaway River valley. Simulated water levels rose 0.5 to 1.7 feet near the well field when simulated streambed leakance was changed from 0.2 to 0.6 feet per day per foot, or when a former reach of the Rockaway River valley that is now blocked by glacial drift was simulated as containing a continuous sand aquifer (rather than impermeable till). Model recalibration to observed water levels could accommodate either of these changes, however, by plausible adjustments in hydraulic conductivity of 35 percent or less.The ground-water flow models incorporate a new procedure for simulating areal recharge, in which water available for recharge in any time interval is accepted as recharge only where the water level in the uppermost model layer is below land surface. Water rejected as recharge on upland hillsides is allowed to recharge aquifers at the base of the hillsides. Inclusion of uplands in models of valley-fill aquifers and use of the new procedure increases model complexity and data requirements, but automates the simulation of recharge to those aquifers from the uplands, even in transient-state simulations with multiple periods of varied stresses, and facilitates delineation of upland areas that contribute water to well fields. The area from which ground water flowed toward the Dover well field decreased with an increase in simulated streambed leakance or an increase in simulated hydraulic conductivity of upland till. Concentrations of solutes in ground water near the Dover well field reflect the mixing of native ground water with water infiltrated from the Rockaway River. Chemical reactions in the aquifer, chiefly the weathering of carbonate minerals by dissolved carbon dioxide, affect the pH and the concentrations of both solutes and dissolved gases. Concentrations of sodium, chloride, and sulfate appear to be related to man's activities, such as road deicing, or to decay of organic matter in the aquifer.

CH4 Hydrate Formation between Silica and Graphite Surfaces: Insights from Microsecond Molecular Dynamics Simulations.

PubMed

He, Zhongjin; Linga, Praveen; Jiang, Jianwen

2017-10-31

Microsecond simulations have been performed to investigate CH 4 hydrate formation from gas/water two-phase systems between silica and graphite surfaces, respectively. The hydrophilic silica and hydrophobic graphite surfaces exhibit substantially different effects on CH 4 hydrate formation. The graphite surface adsorbs CH 4 molecules to form a nanobubble with a flat or negative curvature, resulting in a low aqueous CH 4 concentration, and hydrate nucleation does not occur during 2.5 μs simulation. Moreover, an ordered interfacial water bilayer forms between the nanobubble and graphite surface thus preventing their direct contact. In contrast, the hydroxylated-silica surface prefers to be hydrated by water, with a cylindrical nanobubble formed in the solution, leading to a high aqueous CH 4 concentration and hydrate nucleation in the bulk region; during hydrate growth, the nanobubble is gradually covered by hydrate solid and separated from the water phase, hence slowing growth. The silanol groups on the silica surface can form strong hydrogen bonds with water, and hydrate cages need to match the arrangements of silanols to form more hydrogen bonds. At the end of the simulation, the hydrate solid is separated from the silica surface by liquid water, with only several cages forming hydrogen bonds with the silica surface, mainly due to the low CH 4 aqueous concentrations near the surface. To further explore hydrate formation between graphite surfaces, CH 4 /water homogeneous solution systems are also simulated. CH 4 molecules in the solution are adsorbed onto graphite and hydrate nucleation occurs in the bulk region. During hydrate growth, the adsorbed CH 4 molecules are gradually converted into hydrate solid. It is found that the hydrate-like ordering of interfacial water induced by graphite promotes the contact between hydrate solid and graphite. We reveal that the ability of silanol groups on silica to form strong hydrogen bonds to stabilize incipient hydrate solid, as well as the ability of graphite to adsorb CH 4 molecules and induce hydrate-like ordering of the interfacial water, are the key factors to affect CH 4 hydrate formation between silica and graphite surfaces.

A Probabilistic Framework for the Validation and Certification of Computer Simulations

NASA Technical Reports Server (NTRS)

Ghanem, Roger; Knio, Omar

2000-01-01

The paper presents a methodology for quantifying, propagating, and managing the uncertainty in the data required to initialize computer simulations of complex phenomena. The purpose of the methodology is to permit the quantitative assessment of a certification level to be associated with the predictions from the simulations, as well as the design of a data acquisition strategy to achieve a target level of certification. The value of a methodology that can address the above issues is obvious, specially in light of the trend in the availability of computational resources, as well as the trend in sensor technology. These two trends make it possible to probe physical phenomena both with physical sensors, as well as with complex models, at previously inconceivable levels. With these new abilities arises the need to develop the knowledge to integrate the information from sensors and computer simulations. This is achieved in the present work by tracing both activities back to a level of abstraction that highlights their commonalities, thus allowing them to be manipulated in a mathematically consistent fashion. In particular, the mathematical theory underlying computer simulations has long been associated with partial differential equations and functional analysis concepts such as Hilbert spares and orthogonal projections. By relying on a probabilistic framework for the modeling of data, a Hilbert space framework emerges that permits the modeling of coefficients in the governing equations as random variables, or equivalently, as elements in a Hilbert space. This permits the development of an approximation theory for probabilistic problems that parallels that of deterministic approximation theory. According to this formalism, the solution of the problem is identified by its projection on a basis in the Hilbert space of random variables, as opposed to more traditional techniques where the solution is approximated by its first or second-order statistics. The present representation, in addition to capturing significantly more information than the traditional approach, facilitates the linkage between different interacting stochastic systems as is typically observed in real-life situations.

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 inclusion of fluctuations into the VISM and understanding the impact of interfacial fluctuations on biomolecular solvation with an implicit-solvent approach. PMID:27497546

Benefits and hazards of dietary carbohydrate.

PubMed

Connor, William E; Duell, P Barton; Connor, Sonja L

2005-11-01

Since the dawn of civilization, carbohydrate has comprised the largest source of energy in the diet for most populations. The source of the carbohydrate has been from plants in the form of complex carbohydrate high in fiber. Only in affluent cultures has sugar contributed so much of the total energy. When carbohydrate is consumed as a major component of a plant-based diet, a high-carbohydrate, low-fat diet is associated with low plasma levels of total and low-density lipoprotein cholesterol, less coronary heart disease, less diabetes, and less obesity. Very low-carbohydrate (ketogenic) diets may provide short-term solutions but do not lead to a long-term solution for most people.

Fate and transport modeling of selected chlorinated organic compounds at Operable Unit 3, U.S. Naval Air Station, Jacksonville, Florida

USGS Publications Warehouse

Davis, J. Hal

2000-01-01

Ground water contaminated by the chlorinated organic compounds trichloroethene (TCE), cis-dichloroethene (DCE), and vinyl chloride (VC) has been found in the surficial aquifer beneath the Naval Aviation Depot at the U.S. Naval Air Station, Jacksonville, Florida. The affected area is designated Operable Unit 3 (OU3) and covers 134 acres adjacent to the St. Johns River. Site-specific ground-water flow modeling was conducted at OU3 using MODFLOW, and solute-transport modeling was conducted using MT3DMS. Simulations using a low dispersivity value, which resulted in the highest concentration discharging to the St. Johns River, gave the following results. At 60 years traveltime, the highest concentration of TCE associated with the Area C plume had discharged to St. Johns River at a level that exceeded 1x103 micrograms per liter (ug/L). At 100 years traveltime, the highest concentration of TCE associated with the Area D plume had discharged to the river at a level exceeding 3x103 ug/L. At 200 years traveltime, the Area B plume had not begun discharging to the river. Simulations using a first-order decay rate half-life of 13.5 years (the slowest documented) at Area G caused the TCE to degrade before reaching the St. Johns River. If the ratio of the concentrations of TCE to cis-DCE and VC remained relatively constant, these breakdown products would not reach the river. However, the actual breakdown rates of cis-DCE and VC are unknown. Simulations were repeated using average dispersivity values with the following results. At 60 years traveltime, the highest concentration of TCE associated with the Area C plume had discharged to St. Johns River at a level exceeding 4x102 ug/L. At 100 years traveltime, the highest concentration of TCE associated with the Area D plume had discharged to the river at a level exceeding 1x103 ug/L. At 200 years traveltime, the Area B plume had not begun discharging to the river. 'Pump and treat' was simulated as a remedial alternative. The concentration of TCE at Area B trended rapidly downward; however, one isolated pocket of TCE remained because of the low-permeability sediments present at this area. The concentration of TCE at Area C trended rapidly downward and was below 1 ug/L in about 16 years. The concentration of TCE at Area D also trended rapidly downward and was below 1 mg/L in about 18 years.

Low-drag events in transitional wall-bounded turbulence

NASA Astrophysics Data System (ADS)

Whalley, Richard D.; Park, Jae Sung; Kushwaha, Anubhav; Dennis, David J. C.; Graham, Michael D.; Poole, Robert J.

2017-03-01

Intermittency of low-drag pointwise wall shear stress measurements within Newtonian turbulent channel flow at transitional Reynolds numbers (friction Reynolds numbers 70 - 130) is characterized using experiments and simulations. Conditional mean velocity profiles during low-drag events closely approach that of a recently discovered nonlinear traveling wave solution; both profiles are near the so-called maximum drag reduction profile, a general feature of turbulent flow of liquids containing polymer additives (despite the fact that all results presented are for Newtonian fluids only). Similarities between temporal intermittency in small domains and spatiotemporal intermittency in large domains is thereby found.

Ionic Effects on Supercritical CO2-Brine Interfacial Tensions: Molecular Dynamics Simulations and a Universal Correlation with Ionic Strength, Temperature, and Pressure.

PubMed

Zhao, Lingling; Ji, Jiayuan; Tao, Lu; Lin, Shangchao

2016-09-13

For geological CO2 storage in deep saline aquifers, the interfacial tension (IFT) between supercritical CO2 and brine is critical for the storage security and design of the storage capacitance. However, currently, no predictive model exists to determine the IFT of supercritical CO2 against complex electrolyte solutions involving various mixed salt species at different concentrations and compositions. In this paper, we use molecular dynamics (MD) simulations to investigate the effect of salt ions on the incremental IFT at the supercritical CO2-brine interface with respect to that at the reference supercritical CO2-water interface. Supercritical CO2-NaCl solution, CO2-CaCl2 solution and CO2-(NaCl+CaCl2) mixed solution systems are simulated at 343 K and 20 MPa under different salinities and salt compositions. We find that the valence of the cations is the primary contributor to the variation in IFT, while the Lennard-Jones potentials for the cations pose a smaller impact on the IFT. Interestingly, the incremental IFT exhibits a general linear correlation with the ionic strength in the above three electrolyte systems, and the slopes are almost identical and independent of the solution types. Based on this finding, a universal predictive formula for IFTs of CO2-complex electrolyte solution systems is established, as a function of ionic strength, temperature, and pressure. The predicted IFTs using the established formula agree perfectly (with a high statistical confidence level of ∼96%) with a wide range of experimental data for CO2 interfacing with different electrolyte solutions, such as those involving MgCl2 and Na2SO4. This work provides an efficient and accurate route to directly predict IFTs in supercritical CO2-complex electrolyte solution systems for practical engineering applications, such as geological CO2 sequestration in deep saline aquifers and other interfacial systems involving complex electrolyte solutions.

Low-GDP peritoneal dialysis fluid ('balance') has less impact in vitro and ex vivo on epithelial-to-mesenchymal transition (EMT) of mesothelial cells than a standard fluid.

PubMed

Bajo, María Auxiliadora; Pérez-Lozano, María Luisa; Albar-Vizcaino, Patricia; del Peso, Gloria; Castro, María-José; Gonzalez-Mateo, Guadalupe; Fernández-Perpén, Antonio; Aguilera, Abelardo; Sánchez-Villanueva, Rafael; Sánchez-Tomero, J Antonio; López-Cabrera, Manuel; Peter, Mirjam E; Passlick-Deetjen, Jutta; Selgas, Rafael

2011-01-01

Peritoneal membrane deterioration during peritoneal dialysis (PD) is associated with epithelial-to-mesenchymal transition (EMT) of mesothelial cells (MC), which is believed to be mainly due to glucose degradation products (GDPs) present in PD solutions. Here we investigate the impact of GDPs in PD solutions on the EMT of MC in vitro and ex vivo. For in vitro studies, omentum-derived MC were incubated with standard PD fluid or low-GDP solution diluted 1:1 with culture medium. For ex vivo studies, 33 patients, who were distributed at random to either the 'standard' or the 'low GDP' groups, were followed over 24 months. Effluents were collected every 6 months to determine EMT markers in effluent MC. Exposure of MC to standard fluid in vitro resulted in morphological change into a non-epitheloid shape, down-regulation of E-cadherin, indicative of EMT, and in a strong induction of vascular endothelial growth factor (VEGF) expression. In contrast, in vitro exposure of MC to low-GDP solution did not lead to these phenotype changes. This could be confirmed ex vivo, as the prevalence of non-epitheloid phenotype of MC in the standard group was significantly higher with increasing PD duration and MC isolated from this group showed significantly higher levels of EMT-associated molecules including fibronectin, collagen I, VEGF, IL-8 and TGF-β levels when compared with the low-GDP group. Over time, the expression of E-cadherin also decreased in the standard but increased in the low-GDP group. In addition, the levels of EMT-associated molecules (fibronectin, VEGF and IL-8) increased in the standard but decreased in the low-GDP group. A similar trend was also observed for collagen I and for TGF-β (for the first year), but did not reach global statistical significance. Accordingly, effluent MC with non-epitheloid morphology showed significantly lower levels of E-cadherin and greater levels of fibronectin, collagen I, VEGF and IL 8 when compared with MC with epitheloid phenotype. The incidence of peritonitis did not significantly influence these results. Drop-out due to technique failure was less in the 'balance' group. The functional, renal and peritoneal evaluation of patients being treated with either standard or 'balance' fluid did not show any significant difference over time. MC from PD effluent of patients treated with a PD fluid containing low GDP levels show fewer signs of EMT and the respective molecules than MC from patients treated with standard fluid, indicating a better preservation of the peritoneal membrane structure and a favourable outcome in patients using low-GDP fluid. It also confirms the hypothesis that the protection of EMT by GDP-reduced fluids is also present in vivo.

Design of a neural network simulator on a transputer array

NASA Technical Reports Server (NTRS)

Mcintire, Gary; Villarreal, James; Baffes, Paul; Rua, Monica

1987-01-01

A brief summary of neural networks is presented which concentrates on the design constraints imposed. Major design issues are discussed together with analysis methods and the chosen solutions. Although the system will be capable of running on most transputer architectures, it currently is being implemented on a 40-transputer system connected to a toroidal architecture. Predictions show a performance level equivalent to that of a highly optimized simulator running on the SX-2 supercomputer.

Towards building a robust computational framework to simulate multi-physics problems - a solution technique for three-phase (gas-liquid-solid) interactions

NASA Astrophysics Data System (ADS)

Zhang, Lucy

In this talk, we show a robust numerical framework to model and simulate gas-liquid-solid three-phase flows. The overall algorithm adopts a non-boundary-fitted approach that avoids frequent mesh-updating procedures by defining independent meshes and explicit interfacial points to represent each phase. In this framework, we couple the immersed finite element method (IFEM) and the connectivity-free front tracking (CFFT) method that model fluid-solid and gas-liquid interactions, respectively, for the three-phase models. The CFFT is used here to simulate gas-liquid multi-fluid flows that uses explicit interfacial points to represent the gas-liquid interface and for its easy handling of interface topology changes. Instead of defining different levels simultaneously as used in level sets, an indicator function naturally couples the two methods together to represent and track each of the three phases. Several 2-D and 3-D testing cases are performed to demonstrate the robustness and capability of the coupled numerical framework in dealing with complex three-phase problems, in particular free surfaces interacting with deformable solids. The solution technique offers accuracy and stability, which provides a means to simulate various engineering applications. The author would like to acknowledge the supports from NIH/DHHS R01-2R01DC005642-10A1 and the National Natural Science Foundation of China (NSFC) 11550110185.

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.

Turbulence Model Behavior in Low Reynolds Number Regions of Aerodynamic Flowfields

NASA Technical Reports Server (NTRS)

Rumsey, Christopher L.; Spalart, Philippe R.

2008-01-01

The behaviors of the widely-used Spalart-Allmaras (SA) and Menter shear-stress transport (SST) turbulence models at low Reynolds numbers and under conditions conducive to relaminarization are documented. The flows used in the investigation include 2-D zero pressure gradient flow over a flat plate from subsonic to hypersonic Mach numbers, 2-D airfoil flow from subsonic to supersonic Mach numbers, 2-D subsonic sink-flow, and 3-D subsonic flow over an infinite swept wing (particularly its leading-edge region). Both models exhibit a range over which they behave transitionally in the sense that the flow is neither laminar nor fully turbulent, but these behaviors are different: the SST model typically has a well-defined transition location, whereas the SA model does not. Both models are predisposed to delayed activation of turbulence with increasing freestream Mach number. Also, both models can be made to achieve earlier activation of turbulence by increasing their freestream levels, but too high a level can disturb the turbulent solution behavior. The technique of maintaining freestream levels of turbulence without decay in the SST model, introduced elsewhere, is shown here to be useful in reducing grid-dependence of the model's transitional behavior. Both models are demonstrated to be incapable of predicting relaminarization; eddy viscosities remain weakly turbulent in accelerating or laterally-strained boundary layers for which experiment and direct simulations indicate turbulence suppression. The main conclusion is that these models are intended for fully turbulent high Reynolds number computations, and using them for transitional (e.g., low Reynolds number) or relaminarizing flows is not appropriate.

Turbulence Model Behavior in Low Reynolds Number Regions of Aerodynamic Flowfields

NASA Technical Reports Server (NTRS)

Rumsey, Christopher L.; Spalart, Philippe R.

2008-01-01

The behaviors of the widely-used Spalart-Allmaras (SA) and Menter shear-stress transport (SST) turbulence models at low Reynolds numbers and under conditions conducive to relaminarization are documented. The flows used in the investigation include 2-D zero pressure gradient flow over a flat plate from subsonic to hypersonic Mach numbers, 2-D airfoil flow from subsonic to supersonic Mach numbers, 2-D subsonic sink-flow, and 3-D subsonic flow over an infinite swept wing (particularly its leading-edge region). Both models exhibit a range over which they behave 'transitionally' in the sense that the flow is neither laminar nor fully turbulent, but these behaviors are different: the SST model typically has a well-defined transition location, whereas the SA model does not. Both models are predisposed to delayed activation of turbulence with increasing freestream Mach number. Also, both models can be made to achieve earlier activation of turbulence by increasing their freestream levels, but too high a level can disturb the turbulent solution behavior. The technique of maintaining freestream levels of turbulence without decay in the SST model, introduced elsewhere, is shown here to be useful in reducing grid-dependence of the model's transitional behavior. Both models are demonstrated to be incapable of predicting relaminarization; eddy viscosities remain weakly turbulent in accelerating or laterally-strained boundary layers for which experiment and direct simulations indicate turbulence suppression. The main conclusion is that these models are intended for fully turbulent high Reynolds number computations, and using them for transitional (e.g., low Reynolds number) or relaminarizing flows is not appropriate.

Role of upper-level wind shear on the structure and maintenance of derecho-producing convective systems

NASA Astrophysics Data System (ADS)

Coniglio, Michael Charles

Common large-scale environments associated with the development of derecho-producing convective systems from a large number of events are identified using statistical clustering of the 500-mb geopotential heights as guidance. The majority of the events (72%) fall into three main patterns that include a well-defined upstream trough (40%), a ridge (20%), and a zonal, low-amplitude flow (12%), which is defined as an additional warm-season pattern that is not identified in past studies of derecho environments. Through an analysis of proximity soundings, discrepancies are found in both low-level and deep-tropospheric shear parameters between observations and the shear profiles considered favorable for strong, long-lived convective systems in idealized simulations. To explore the role of upper-level shear in derecho environments, a set of two-dimensional simulations of density currents within a dry, neutrally stable environment are used to examine the ability of a cold pool to lift environmental air within a vertically sheared flow. The results confirm that the addition of upper-level shear to a wind profile with weak to moderate low-level shear increases the vertical displacement of low-level parcels despite a decrease in the vertical velocity along the cold pool interface, as suggested by previous studies. Parcels that are elevated above the surface (1-2 km) overturn and are responsible for the deep lifting in the deep-shear environments. This deep overturning caused by the upper-level shear helps to maintain the tilt of the convective systems in more complex two-dimensional and three dimensional simulations. The overturning also is shown to greatly increase the size of the convective systems in the three-dimensional simulations by facilitating the initiation and maintenance of convective cells along the cold pool. When combined with estimates of the cold pool motion and the storm-relative hodograph, these results may best be used for the prediction of the demise of strong, linear mesoscale convective systems (MCSs) and may provide a conceptual model for the persistence of strong MCSs above a surface nocturnal inversion in situations that are not forced by a low-level jet.

Energy efficient hybrid computing systems using spin devices

NASA Astrophysics Data System (ADS)

Sharad, Mrigank

Emerging spin-devices like magnetic tunnel junctions (MTJ's), spin-valves and domain wall magnets (DWM) have opened new avenues for spin-based logic design. This work explored potential computing applications which can exploit such devices for higher energy-efficiency and performance. The proposed applications involve hybrid design schemes, where charge-based devices supplement the spin-devices, to gain large benefits at the system level. As an example, lateral spin valves (LSV) involve switching of nanomagnets using spin-polarized current injection through a metallic channel such as Cu. Such spin-torque based devices possess several interesting properties that can be exploited for ultra-low power computation. Analog characteristic of spin current facilitate non-Boolean computation like majority evaluation that can be used to model a neuron. The magneto-metallic neurons can operate at ultra-low terminal voltage of ˜20mV, thereby resulting in small computation power. Moreover, since nano-magnets inherently act as memory elements, these devices can facilitate integration of logic and memory in interesting ways. The spin based neurons can be integrated with CMOS and other emerging devices leading to different classes of neuromorphic/non-Von-Neumann architectures. The spin-based designs involve `mixed-mode' processing and hence can provide very compact and ultra-low energy solutions for complex computation blocks, both digital as well as analog. Such low-power, hybrid designs can be suitable for various data processing applications like cognitive computing, associative memory, and currentmode on-chip global interconnects. Simulation results for these applications based on device-circuit co-simulation framework predict more than ˜100x improvement in computation energy as compared to state of the art CMOS design, for optimal spin-device parameters.

Systematic analysis of CMOS-micromachined inductors with application to mixer matching circuits

NASA Astrophysics Data System (ADS)

Wu, Jerry Chun-Li

The growing demand for consumer voice and data communication systems and military communication applications has created a need for low-power, low-cost, high-performance radio-frequency (RF) front-end. To achieve this goal, bringing passive components, especially inductors, to silicon is imperative. On-chip passive components such as inductors and capacitors generally enhance the reliability and efficiency of silicon-integrated RF cells. They can provide circuit solutions with superior performance and contribute to a higher level of integration. With passive components on chip, there is a great opportunity to have transformers, filters, and matching networks on chip. However, inductors on silicon have a low quality factor (Q) due to both substrate and metal loss. This dissertation demonstrates the systematic analysis of inductors fabricated using standard complementary metal-oxide-semiconductor (CMOS) and micro-electro-mechanical (MEMS) system technologies. We report system-on-chip inductor modeling, simulation, and measurements of effective inductance and quality factors. In this analysis methodology, a number of systematic simulations are performed on regular and micromachined inductors with different parameters such as spiral topology, number of turns, outer diameter, thickness, and percentage of substrate removed by using micromachining technologies. Three different novel support structures of the micromachined spiral inductor are proposed, analyzed, and implemented for larger size suspended inductors. The sensitivity of the structure support and different degree of substrate etching by post-processing is illustrated. The results provide guidelines for the selection of inductor parameters, post-processing methodologies, and its spiral supports to meet the RF design specifications and the stability requirements for mobile communication. The proposed CMOS-micromachined inductor is used in a low cost-effective double-balanced Gilbert mixer with on-chip matching network. The integrated mixer inductor was implemented and tested to prove the concept.

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.

Annual Report, Fall 2016: Alternative Chemical Cleaning of Radioactive High Level Waste Tanks - Corrosion Test Results

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

Wyrwas, R. B.

The testing presented in this report is in support of the investigation of the Alternative Chemical Cleaning program to aid in developing strategies and technologies to chemically clean radioactive High Level Waste tanks prior to tank closure. The data and conclusions presented here were the examination of the corrosion rates of A285 carbon steel and 304L stainless steel exposed to two proposed chemical cleaning solutions: acidic permanganate (0.18 M nitric acid and 0.05M sodium permanganate) and caustic permanganate. (10 M sodium hydroxide and 0.05M sodium permanganate). These solutions have been proposed as a chemical cleaning solution for the retrieval ofmore » actinides in the sludge in the waste tanks, and were tested with both HM and PUREX sludge simulants at a 20:1 ratio.« less