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Genomic prediction in animals and plants: simulation of data, validation, reporting, and benchmarking.

PubMed

Daetwyler, Hans D; Calus, Mario P L; Pong-Wong, Ricardo; de Los Campos, Gustavo; Hickey, John M

2013-02-01

The genomic prediction of phenotypes and breeding values in animals and plants has developed rapidly into its own research field. Results of genomic prediction studies are often difficult to compare because data simulation varies, real or simulated data are not fully described, and not all relevant results are reported. In addition, some new methods have been compared only in limited genetic architectures, leading to potentially misleading conclusions. In this article we review simulation procedures, discuss validation and reporting of results, and apply benchmark procedures for a variety of genomic prediction methods in simulated and real example data. Plant and animal breeding programs are being transformed by the use of genomic data, which are becoming widely available and cost-effective to predict genetic merit. A large number of genomic prediction studies have been published using both simulated and real data. The relative novelty of this area of research has made the development of scientific conventions difficult with regard to description of the real data, simulation of genomes, validation and reporting of results, and forward in time methods. In this review article we discuss the generation of simulated genotype and phenotype data, using approaches such as the coalescent and forward in time simulation. We outline ways to validate simulated data and genomic prediction results, including cross-validation. The accuracy and bias of genomic prediction are highlighted as performance indicators that should be reported. We suggest that a measure of relatedness between the reference and validation individuals be reported, as its impact on the accuracy of genomic prediction is substantial. A large number of methods were compared in example simulated and real (pine and wheat) data sets, all of which are publicly available. In our limited simulations, most methods performed similarly in traits with a large number of quantitative trait loci (QTL), whereas in traits with fewer QTL variable selection did have some advantages. In the real data sets examined here all methods had very similar accuracies. We conclude that no single method can serve as a benchmark for genomic prediction. We recommend comparing accuracy and bias of new methods to results from genomic best linear prediction and a variable selection approach (e.g., BayesB), because, together, these methods are appropriate for a range of genetic architectures. An accompanying article in this issue provides a comprehensive review of genomic prediction methods and discusses a selection of topics related to application of genomic prediction in plants and animals.
Genomic Prediction in Animals and Plants: Simulation of Data, Validation, Reporting, and Benchmarking

PubMed Central

Daetwyler, Hans D.; Calus, Mario P. L.; Pong-Wong, Ricardo; de los Campos, Gustavo; Hickey, John M.

2013-01-01

The genomic prediction of phenotypes and breeding values in animals and plants has developed rapidly into its own research field. Results of genomic prediction studies are often difficult to compare because data simulation varies, real or simulated data are not fully described, and not all relevant results are reported. In addition, some new methods have been compared only in limited genetic architectures, leading to potentially misleading conclusions. In this article we review simulation procedures, discuss validation and reporting of results, and apply benchmark procedures for a variety of genomic prediction methods in simulated and real example data. Plant and animal breeding programs are being transformed by the use of genomic data, which are becoming widely available and cost-effective to predict genetic merit. A large number of genomic prediction studies have been published using both simulated and real data. The relative novelty of this area of research has made the development of scientific conventions difficult with regard to description of the real data, simulation of genomes, validation and reporting of results, and forward in time methods. In this review article we discuss the generation of simulated genotype and phenotype data, using approaches such as the coalescent and forward in time simulation. We outline ways to validate simulated data and genomic prediction results, including cross-validation. The accuracy and bias of genomic prediction are highlighted as performance indicators that should be reported. We suggest that a measure of relatedness between the reference and validation individuals be reported, as its impact on the accuracy of genomic prediction is substantial. A large number of methods were compared in example simulated and real (pine and wheat) data sets, all of which are publicly available. In our limited simulations, most methods performed similarly in traits with a large number of quantitative trait loci (QTL), whereas in traits with fewer QTL variable selection did have some advantages. In the real data sets examined here all methods had very similar accuracies. We conclude that no single method can serve as a benchmark for genomic prediction. We recommend comparing accuracy and bias of new methods to results from genomic best linear prediction and a variable selection approach (e.g., BayesB), because, together, these methods are appropriate for a range of genetic architectures. An accompanying article in this issue provides a comprehensive review of genomic prediction methods and discusses a selection of topics related to application of genomic prediction in plants and animals. PMID:23222650
Comparison of simulator fidelity model predictions with in-simulator evaluation data

NASA Technical Reports Server (NTRS)

Parrish, R. V.; Mckissick, B. T.; Ashworth, B. R.

1983-01-01

A full factorial in simulator experiment of a single axis, multiloop, compensatory pitch tracking task is described. The experiment was conducted to provide data to validate extensions to an analytic, closed loop model of a real time digital simulation facility. The results of the experiment encompassing various simulation fidelity factors, such as visual delay, digital integration algorithms, computer iteration rates, control loading bandwidths and proprioceptive cues, and g-seat kinesthetic cues, are compared with predictions obtained from the analytic model incorporating an optimal control model of the human pilot. The in-simulator results demonstrate more sensitivity to the g-seat and to the control loader conditions than were predicted by the model. However, the model predictions are generally upheld, although the predicted magnitudes of the states and of the error terms are sometimes off considerably. Of particular concern is the large sensitivity difference for one control loader condition, as well as the model/in-simulator mismatch in the magnitude of the plant states when the other states match.
Validation of Molecular Dynamics Simulations for Prediction of Three-Dimensional Structures of Small Proteins.

PubMed

Kato, Koichi; Nakayoshi, Tomoki; Fukuyoshi, Shuichi; Kurimoto, Eiji; Oda, Akifumi

2017-10-12

Although various higher-order protein structure prediction methods have been developed, almost all of them were developed based on the three-dimensional (3D) structure information of known proteins. Here we predicted the short protein structures by molecular dynamics (MD) simulations in which only Newton's equations of motion were used and 3D structural information of known proteins was not required. To evaluate the ability of MD simulationto predict protein structures, we calculated seven short test protein (10-46 residues) in the denatured state and compared their predicted and experimental structures. The predicted structure for Trp-cage (20 residues) was close to the experimental structure by 200-ns MD simulation. For proteins shorter or longer than Trp-cage, root-mean square deviation values were larger than those for Trp-cage. However, secondary structures could be reproduced by MD simulations for proteins with 10-34 residues. Simulations by replica exchange MD were performed, but the results were similar to those from normal MD simulations. These results suggest that normal MD simulations can roughly predict short protein structures and 200-ns simulations are frequently sufficient for estimating the secondary structures of protein (approximately 20 residues). Structural prediction method using only fundamental physical laws are useful for investigating non-natural proteins, such as primitive proteins and artificial proteins for peptide-based drug delivery systems.
Predicting mesoscale microstructural evolution in electron beam welding

DOE PAGES

Rodgers, Theron M.; Madison, Jonathan D.; Tikare, Veena; ...

2016-03-16

Using the kinetic Monte Carlo simulator, Stochastic Parallel PARticle Kinetic Simulator, from Sandia National Laboratories, a user routine has been developed to simulate mesoscale predictions of a grain structure near a moving heat source. Here, we demonstrate the use of this user routine to produce voxelized, synthetic, three-dimensional microstructures for electron-beam welding by comparing them with experimentally produced microstructures. When simulation input parameters are matched to experimental process parameters, qualitative and quantitative agreement for both grain size and grain morphology are achieved. The method is capable of simulating both single- and multipass welds. As a result, the simulations provide anmore » opportunity for not only accelerated design but also the integration of simulation and experiments in design such that simulations can receive parameter bounds from experiments and, in turn, provide predictions of a resultant microstructure.« less
Laboratory evaluation of the pointing stability of the ASPS Vernier System

NASA Technical Reports Server (NTRS)

1980-01-01

The annular suspension and pointing system (ASPS) is an end-mount experiment pointing system designed for use in the space shuttle. The results of the ASPS Vernier System (AVS) pointing stability tests conducted in a laboratory environment are documented. A simulated zero-G suspension was used to support the test payload in the laboratory. The AVS and the suspension were modelled and incorporated into a simulation of the laboratory test. Error sources were identified and pointing stability sensitivities were determined via simulation. Statistical predictions of laboratory test performance were derived and compared to actual laboratory test results. The predicted mean pointing stability during simulated shuttle disturbances was 1.22 arc seconds; the actual mean laboratory test pointing stability was 1.36 arc seconds. The successful prediction of laboratory test results provides increased confidence in the analytical understanding of the AVS magnetic bearing technology and allows confident prediction of in-flight performance. Computer simulations of ASPS, operating in the shuttle disturbance environment, predict in-flight pointing stability errors less than 0.01 arc seconds.
Numerical simulation of a 100-ton ANFO detonation

NASA Astrophysics Data System (ADS)

Weber, P. W.; Millage, K. K.; Crepeau, J. E.; Happ, H. J.; Gitterman, Y.; Needham, C. E.

2015-03-01

This work describes the results from a US government-owned hydrocode (SHAMRC, Second-Order Hydrodynamic Automatic Mesh Refinement Code) that simulated an explosive detonation experiment with 100,000 kg of Ammonium Nitrate-Fuel Oil (ANFO) and 2,080 kg of Composition B (CompB). The explosive surface charge was nearly hemispherical and detonated in desert terrain. Two-dimensional axisymmetric (2D) and three-dimensional (3D) simulations were conducted, with the 3D model providing a more accurate representation of the experimental setup geometry. Both 2D and 3D simulations yielded overpressure and impulse waveforms that agreed qualitatively with experiment, including the capture of the secondary shock observed in the experiment. The 2D simulation predicted the primary shock arrival time correctly but secondary shock arrival time was early. The 2D-predicted impulse waveforms agreed very well with the experiment, especially at later calculation times, and prediction of the early part of the impulse waveform (associated with the initial peak) was better quantitatively for 2D compared to 3D. The 3D simulation also predicted the primary shock arrival time correctly, and secondary shock arrival times in 3D were closer to the experiment than in the 2D results. The 3D-predicted impulse waveform had better quantitative agreement than 2D for the later part of the impulse waveform. The results of this numerical study show that SHAMRC may be used reliably to predict phenomena associated with the 100-ton detonation. The ultimate fidelity of the simulations was limited by both computer time and memory. The results obtained provide good accuracy and indicate that the code is well suited to predicting the outcomes of explosive detonations.
Evaluation of wave runup predictions from numerical and parametric models

USGS Publications Warehouse

Stockdon, Hilary F.; Thompson, David M.; Plant, Nathaniel G.; Long, Joseph W.

2014-01-01

Wave runup during storms is a primary driver of coastal evolution, including shoreline and dune erosion and barrier island overwash. Runup and its components, setup and swash, can be predicted from a parameterized model that was developed by comparing runup observations to offshore wave height, wave period, and local beach slope. Because observations during extreme storms are often unavailable, a numerical model is used to simulate the storm-driven runup to compare to the parameterized model and then develop an approach to improve the accuracy of the parameterization. Numerically simulated and parameterized runup were compared to observations to evaluate model accuracies. The analysis demonstrated that setup was accurately predicted by both the parameterized model and numerical simulations. Infragravity swash heights were most accurately predicted by the parameterized model. The numerical model suffered from bias and gain errors that depended on whether a one-dimensional or two-dimensional spatial domain was used. Nonetheless, all of the predictions were significantly correlated to the observations, implying that the systematic errors can be corrected. The numerical simulations did not resolve the incident-band swash motions, as expected, and the parameterized model performed best at predicting incident-band swash heights. An assimilated prediction using a weighted average of the parameterized model and the numerical simulations resulted in a reduction in prediction error variance. Finally, the numerical simulations were extended to include storm conditions that have not been previously observed. These results indicated that the parameterized predictions of setup may need modification for extreme conditions; numerical simulations can be used to extend the validity of the parameterized predictions of infragravity swash; and numerical simulations systematically underpredict incident swash, which is relatively unimportant under extreme conditions.
Ski jump takeoff performance predictions for a mixed-flow, remote-lift STOVL aircraft

NASA Technical Reports Server (NTRS)

Birckelbaw, Lourdes G.

1992-01-01

A ski jump model was developed to predict ski jump takeoff performance for a short takeoff and vertical landing (STOVL) aircraft. The objective was to verify the model with results from a piloted simulation of a mixed flow, remote lift STOVL aircraft. The prediction model is discussed. The predicted results are compared with the piloted simulation results. The ski jump model can be utilized for basic research of other thrust vectoring STOVL aircraft performing a ski jump takeoff.
Testing prediction methods: Earthquake clustering versus the Poisson model

USGS Publications Warehouse

Michael, A.J.

1997-01-01

Testing earthquake prediction methods requires statistical techniques that compare observed success to random chance. One technique is to produce simulated earthquake catalogs and measure the relative success of predicting real and simulated earthquakes. The accuracy of these tests depends on the validity of the statistical model used to simulate the earthquakes. This study tests the effect of clustering in the statistical earthquake model on the results. Three simulation models were used to produce significance levels for a VLF earthquake prediction method. As the degree of simulated clustering increases, the statistical significance drops. Hence, the use of a seismicity model with insufficient clustering can lead to overly optimistic results. A successful method must pass the statistical tests with a model that fully replicates the observed clustering. However, a method can be rejected based on tests with a model that contains insufficient clustering. U.S. copyright. Published in 1997 by the American Geophysical Union.
Predicting drug hydrolysis based on moisture uptake in various packaging designs.

PubMed

Naversnik, Klemen; Bohanec, Simona

2008-12-18

An attempt was made to predict the stability of a moisture sensitive drug product based on the knowledge of the dependence of the degradation rate on tablet moisture. The moisture increase inside a HDPE bottle with the drug formulation was simulated with the sorption-desorption moisture transfer model, which, in turn, allowed an accurate prediction of the drug degradation kinetics. The stability prediction, obtained by computer simulation, was made in a considerably shorter time frame and required little resources compared to a conventional stability study. The prediction was finally upgraded to a stochastic Monte Carlo simulation, which allowed quantitative incorporation of uncertainty, stemming from various sources. The resulting distribution of the outcome of interest (amount of degradation product at expiry) is a comprehensive way of communicating the result along with its uncertainty, superior to single-value results or confidence intervals.
An epidemiological modeling and data integration framework.

PubMed

Pfeifer, B; Wurz, M; Hanser, F; Seger, M; Netzer, M; Osl, M; Modre-Osprian, R; Schreier, G; Baumgartner, C

2010-01-01

In this work, a cellular automaton software package for simulating different infectious diseases, storing the simulation results in a data warehouse system and analyzing the obtained results to generate prediction models as well as contingency plans, is proposed. The Brisbane H3N2 flu virus, which has been spreading during the winter season 2009, was used for simulation in the federal state of Tyrol, Austria. The simulation-modeling framework consists of an underlying cellular automaton. The cellular automaton model is parameterized by known disease parameters and geographical as well as demographical conditions are included for simulating the spreading. The data generated by simulation are stored in the back room of the data warehouse using the Talend Open Studio software package, and subsequent statistical and data mining tasks are performed using the tool, termed Knowledge Discovery in Database Designer (KD3). The obtained simulation results were used for generating prediction models for all nine federal states of Austria. The proposed framework provides a powerful and easy to handle interface for parameterizing and simulating different infectious diseases in order to generate prediction models and improve contingency plans for future events.
Simulation analysis of adaptive cruise prediction control

NASA Astrophysics Data System (ADS)

Zhang, Li; Cui, Sheng Min

2017-09-01

Predictive control is suitable for multi-variable and multi-constraint system control.In order to discuss the effect of predictive control on the vehicle longitudinal motion, this paper establishes the expected spacing model by combining variable pitch spacing and the of safety distance strategy. The model predictive control theory and the optimization method based on secondary planning are designed to obtain and track the best expected acceleration trajectory quickly. Simulation models are established including predictive and adaptive fuzzy control. Simulation results show that predictive control can realize the basic function of the system while ensuring the safety. The application of predictive and fuzzy adaptive algorithm in cruise condition indicates that the predictive control effect is better.
Urban Ecological Security Simulation and Prediction Using an Improved Cellular Automata (CA) Approach-A Case Study for the City of Wuhan in China.

PubMed

Gao, Yuan; Zhang, Chuanrong; He, Qingsong; Liu, Yaolin

2017-06-15

Ecological security is an important research topic, especially urban ecological security. As highly populated eco-systems, cities always have more fragile ecological environments. However, most of the research on urban ecological security in literature has focused on evaluating current or past status of the ecological environment. Very little literature has carried out simulation or prediction of future ecological security. In addition, there is even less literature exploring the urban ecological environment at a fine scale. To fill-in the literature gap, in this study we simulated and predicted urban ecological security at a fine scale (district level) using an improved Cellular Automata (CA) approach. First we used the pressure-state-response (PSR) method based on grid-scale data to evaluate urban ecological security. Then, based on the evaluation results, we imported the geographically weighted regression (GWR) concept into the CA model to simulate and predict urban ecological security. We applied the improved CA approach in a case study-simulating and predicting urban ecological security for the city of Wuhan in Central China. By comparing the simulated ecological security values from 2010 using the improved CA model to the actual ecological security values of 2010, we got a relatively high value of the kappa coefficient, which indicates that this CA model can simulate or predict well future development of ecological security in Wuhan. Based on the prediction results for 2020, we made some policy recommendations for each district in Wuhan.
Continued Research into Characterizing the Preturbulence Environment for Sensor Development, New Hazard Algorithms and Experimental Flight Planning

NASA Technical Reports Server (NTRS)

Kaplan, Michael L.; Lin, Yuh-Lang

2005-01-01

The purpose of the research was to develop and test improved hazard algorithms that could result in the development of sensors that are better able to anticipate potentially severe atmospheric turbulence, which affects aircraft safety. The research focused on employing numerical simulation models to develop improved algorithms for the prediction of aviation turbulence. This involved producing both research simulations and real-time simulations of environments predisposed to moderate and severe aviation turbulence. The research resulted in the following fundamental advancements toward the aforementioned goal: 1) very high resolution simulations of turbulent environments indicated how predictive hazard indices could be improved resulting in a candidate hazard index that indicated the potential for improvement over existing operational indices, 2) a real-time turbulence hazard numerical modeling system was improved by correcting deficiencies in its simulation of moist convection and 3) the same real-time predictive system was tested by running the code twice daily and the hazard prediction indices updated and improved. Additionally, a simple validation study was undertaken to determine how well a real time hazard predictive index performed when compared to commercial pilot observations of aviation turbulence. Simple statistical analyses were performed in this validation study indicating potential skill in employing the hazard prediction index to predict regions of varying intensities of aviation turbulence. Data sets from a research numerical model where provided to NASA for use in a large eddy simulation numerical model. A NASA contractor report and several refereed journal articles where prepared and submitted for publication during the course of this research.
Model Predictive Control Based Motion Drive Algorithm for a Driving Simulator

NASA Astrophysics Data System (ADS)

Rehmatullah, Faizan

In this research, we develop a model predictive control based motion drive algorithm for the driving simulator at Toronto Rehabilitation Institute. Motion drive algorithms exploit the limitations of the human vestibular system to formulate a perception of motion within the constrained workspace of a simulator. In the absence of visual cues, the human perception system is unable to distinguish between acceleration and the force of gravity. The motion drive algorithm determines control inputs to displace the simulator platform, and by using the resulting inertial forces and angular rates, creates the perception of motion. By using model predictive control, we can optimize the use of simulator workspace for every maneuver while simulating the vehicle perception. With the ability to handle nonlinear constraints, the model predictive control allows us to incorporate workspace limitations.
Design of teleoperation system with a force-reflecting real-time simulator

NASA Technical Reports Server (NTRS)

Hirata, Mitsunori; Sato, Yuichi; Nagashima, Fumio; Maruyama, Tsugito

1994-01-01

We developed a force-reflecting teleoperation system that uses a real-time graphic simulator. This system eliminates the effects of communication time delays in remote robot manipulation. The simulator provides the operator with predictive display and feedback of computed contact forces through a six-degree of freedom (6-DOF) master arm on a real-time basis. With this system, peg-in-hole tasks involving round-trip communication time delays of up to a few seconds were performed at three support levels: a real image alone, a predictive display with a real image, and a real-time graphic simulator with computed-contact-force reflection and a predictive display. The experimental results indicate the best teleoperation efficiency was achieved by using the force-reflecting simulator with two images. The shortest work time, lowest sensor maximum, and a 100 percent success rate were obtained. These results demonstrate the effectiveness of simulated-force-reflecting teleoperation efficiency.
Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins.

PubMed

Karp, Jerome M; Eryilmaz, Ertan; Erylimaz, Ertan; Cowburn, David

2015-01-01

There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

PubMed

Paluch, Andrew S; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L

2015-01-28

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

NASA Astrophysics Data System (ADS)

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

Post-Flight Assessment of Low Density Supersonic Decelerator Flight Dynamics Test 2 Simulation

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; White, Joseph P.; Striepe, Scott A.; Queen, Eric M.; O'Farrel, Clara; Ivanov, Mark C.

2016-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its second Supersonic Flight Dynamics Test (SFDT-2) on June 8, 2015. The Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics tools used to simulate and predict the flight performance and was a major tool used in the post-flight assessment of the flight trajectory. This paper compares the simulation predictions with the reconstructed trajectory. Additionally, off-nominal conditions seen during flight are modeled in the simulation to reconcile the predictions with flight data. These analyses are beneficial to characterize the results of the flight test and to improve the simulation and targeting of the subsequent LDSD flights.
Numerical simulation of the change characteristics of power dissipation coefficient of Ti-24Al-15Nb alloy in hot deformation

NASA Astrophysics Data System (ADS)

Wang, Kelu; Li, Xin; Zhang, Xiaobo

2018-03-01

The power dissipation maps of Ti-25Al-15Nb alloy were constructed by using the compression test data. A method is proposed to predict the distribution and variation of power dissipation coefficient in hot forging process using both the dynamic material model and finite element simulation. Using the proposed method, the change characteristics of the power dissipation coefficient are simulated and predicted. The effectiveness of the proposed method was verified by comparing the simulation results with the physical experimental results.
Urban Ecological Security Simulation and Prediction Using an Improved Cellular Automata (CA) Approach—A Case Study for the City of Wuhan in China

PubMed Central

Gao, Yuan; Zhang, Chuanrong; He, Qingsong; Liu, Yaolin

2017-01-01

Ecological security is an important research topic, especially urban ecological security. As highly populated eco-systems, cities always have more fragile ecological environments. However, most of the research on urban ecological security in literature has focused on evaluating current or past status of the ecological environment. Very little literature has carried out simulation or prediction of future ecological security. In addition, there is even less literature exploring the urban ecological environment at a fine scale. To fill-in the literature gap, in this study we simulated and predicted urban ecological security at a fine scale (district level) using an improved Cellular Automata (CA) approach. First we used the pressure-state-response (PSR) method based on grid-scale data to evaluate urban ecological security. Then, based on the evaluation results, we imported the geographically weighted regression (GWR) concept into the CA model to simulate and predict urban ecological security. We applied the improved CA approach in a case study—simulating and predicting urban ecological security for the city of Wuhan in Central China. By comparing the simulated ecological security values from 2010 using the improved CA model to the actual ecological security values of 2010, we got a relatively high value of the kappa coefficient, which indicates that this CA model can simulate or predict well future development of ecological security in Wuhan. Based on the prediction results for 2020, we made some policy recommendations for each district in Wuhan. PMID:28617348
Gyrokinetic predictions of multiscale transport in a DIII-D ITER baseline discharge

DOE PAGES

Holland, C.; Howard, N. T.; Grierson, B. A.

2017-05-08

New multiscale gyrokinetic simulations predict that electron energy transport in a DIII-D ITER baseline discharge with dominant electron heating and low input torque is multiscale in nature, with roughly equal amounts of the electron energy flux Q e coming from long wavelength ion-scale (k yρ s < 1) and short wavelength electron-scale (k yρ s > 1) fluctuations when the gyrokinetic results match independent power balance calculations. Corresponding conventional ion-scale simulations are able to match the power balance ion energy flux Q i, but systematically underpredict Q e when doing so. We observe significant nonlinear cross-scale couplings in the multiscalemore » simulations, but the exact simulation predictions are found to be extremely sensitive to variations of model input parameters within experimental uncertainties. Most notably, depending upon the exact value of the equilibrium E x B shearing rate γ E x B used, either enhancement or suppression of the long-wavelength turbulence and transport levels in the multiscale simulations is observed relative to what is predicted by ion-scale simulations. And while the enhancement of the long wavelength fluctuations by inclusion of the short wavelength turbulence was previously observed in similar multiscale simulations of an Alcator C-Mod L-mode discharge, these new results show for the first time a complete suppression of long-wavelength turbulence in a multiscale simulation, for parameters at which conventional ion-scale simulation predicts small but finite levels of low-k turbulence and transport consistent with the power balance Q i. Though computational resource limitations prevent a fully rigorous validation assessment of these new results, they provide significant new evidence that electron energy transport in burning plasmas is likely to have a strong multiscale character, with significant nonlinear cross-scale couplings that must be fully understood to predict the performance of those plasmas with confidence.« less
Gyrokinetic predictions of multiscale transport in a DIII-D ITER baseline discharge

NASA Astrophysics Data System (ADS)

Holland, C.; Howard, N. T.; Grierson, B. A.

2017-06-01

New multiscale gyrokinetic simulations predict that electron energy transport in a DIII-D ITER baseline discharge with dominant electron heating and low input torque is multiscale in nature, with roughly equal amounts of the electron energy flux Q e coming from long wavelength ion-scale (k y ρ s < 1) and short wavelength electron-scale (k y ρ s > 1) fluctuations when the gyrokinetic results match independent power balance calculations. Corresponding conventional ion-scale simulations are able to match the power balance ion energy flux Q i, but systematically underpredict Q e when doing so. Significant nonlinear cross-scale couplings are observed in the multiscale simulations, but the exact simulation predictions are found to be extremely sensitive to variations of model input parameters within experimental uncertainties. Most notably, depending upon the exact value of the equilibrium E × B shearing rate γ E×B used, either enhancement or suppression of the long-wavelength turbulence and transport levels in the multiscale simulations is observed relative to what is predicted by ion-scale simulations. While the enhancement of the long wavelength fluctuations by inclusion of the short wavelength turbulence was previously observed in similar multiscale simulations of an Alcator C-Mod L-mode discharge, these new results show for the first time a complete suppression of long-wavelength turbulence in a multiscale simulation, for parameters at which conventional ion-scale simulation predicts small but finite levels of low-k turbulence and transport consistent with the power balance Q i. Although computational resource limitations prevent a fully rigorous validation assessment of these new results, they provide significant new evidence that electron energy transport in burning plasmas is likely to have a strong multiscale character, with significant nonlinear cross-scale couplings that must be fully understood to predict the performance of those plasmas with confidence.
Fluid, solid and fluid-structure interaction simulations on patient-based abdominal aortic aneurysm models.

PubMed

Kelly, Sinead; O'Rourke, Malachy

2012-04-01

This article describes the use of fluid, solid and fluid-structure interaction simulations on three patient-based abdominal aortic aneurysm geometries. All simulations were carried out using OpenFOAM, which uses the finite volume method to solve both fluid and solid equations. Initially a fluid-only simulation was carried out on a single patient-based geometry and results from this simulation were compared with experimental results. There was good qualitative and quantitative agreement between the experimental and numerical results, suggesting that OpenFOAM is capable of predicting the main features of unsteady flow through a complex patient-based abdominal aortic aneurysm geometry. The intraluminal thrombus and arterial wall were then included, and solid stress and fluid-structure interaction simulations were performed on this, and two other patient-based abdominal aortic aneurysm geometries. It was found that the solid stress simulations resulted in an under-estimation of the maximum stress by up to 5.9% when compared with the fluid-structure interaction simulations. In the fluid-structure interaction simulations, flow induced pressure within the aneurysm was found to be up to 4.8% higher than the value of peak systolic pressure imposed in the solid stress simulations, which is likely to be the cause of the variation in the stress results. In comparing the results from the initial fluid-only simulation with results from the fluid-structure interaction simulation on the same patient, it was found that wall shear stress values varied by up to 35% between the two simulation methods. It was concluded that solid stress simulations are adequate to predict the maximum stress in an aneurysm wall, while fluid-structure interaction simulations should be performed if accurate prediction of the fluid wall shear stress is necessary. Therefore, the decision to perform fluid-structure interaction simulations should be based on the particular variables of interest in a given study.
The predictive power of SIMION/SDS simulation software for modeling ion mobility spectrometry instruments

NASA Astrophysics Data System (ADS)

Lai, Hanh; McJunkin, Timothy R.; Miller, Carla J.; Scott, Jill R.; Almirall, José R.

2008-09-01

The combined use of SIMION 7.0 and the statistical diffusion simulation (SDS) user program in conjunction with SolidWorks® with COSMSOSFloWorks® fluid dynamics software to model a complete, commercial ion mobility spectrometer (IMS) was demonstrated for the first time and compared to experimental results for tests using compounds of immediate interest in the security industry (e.g., 2,4,6-trinitrotoluene, 2,7-dinitrofluorene, and cocaine). The effort of this research was to evaluate the predictive power of SIMION/SDS for application to IMS instruments. The simulation was evaluated against experimental results in three studies: (1) a drift:carrier gas flow rates study assesses the ability of SIMION/SDS to correctly predict the ion drift times; (2) a drift gas composition study evaluates the accuracy in predicting the resolution; (3) a gate width study compares the simulated peak shape and peak intensity with the experimental values. SIMION/SDS successfully predicted the correct drift time, intensity, and resolution trends for the operating parameters studied. Despite the need for estimations and assumptions in the construction of the simulated instrument, SIMION/SDS was able to predict the resolution between two ion species in air within 3% accuracy. The preliminary success of IMS simulations using SIMION/SDS software holds great promise for the design of future instruments with enhanced performance.
The Predictive Power of SIMION/SDS Simulation Software for Modeling Ion Mobility Spectrometry Instruments

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

Hanh Lai; Timothy R. McJunkin; Carla J. Miller

2008-09-01

The combined use of SIMION 7.0 and the statistical diffusion simulation (SDS) user program in conjunction with SolidWorks® with COSMSOFloWorks® fluid dynamics software to model a complete, commercial ion mobility spectrometer (IMS) was demonstrated for the first time and compared to experimental results for tests using compounds of immediate interest in the security industry (e.g., 2,4,6-trinitrotoluene and cocaine). The effort of this research was to evaluate the predictive power of SIMION/SDS for application to IMS instruments. The simulation was evaluated against experimental results in three studies: 1) a drift:carrier gas flow rates study assesses the ability of SIMION/SDS to correctlymore » predict the ion drift times; 2) a drift gas composition study evaluates the accuracy in predicting the resolution; and 3) a gate width study compares the simulated peak shape and peak intensity with the experimental values. SIMION/SDS successfully predicted the correct drift time, intensity, and resolution trends for the operating parameters studied. Despite the need for estimations and assumptions in the construction of the simulated instrument, SIMION/SDS was able to predict the resolution between two ion species in air within 3% accuracy. The preliminary success of IMS simulations using SIMION/SDS software holds great promise for the design of future instruments with enhanced performance.« less
Predictions of Cockpit Simulator Experimental Outcome Using System Models

NASA Technical Reports Server (NTRS)

Sorensen, J. A.; Goka, T.

1984-01-01

This study involved predicting the outcome of a cockpit simulator experiment where pilots used cockpit displays of traffic information (CDTI) to establish and maintain in-trail spacing behind a lead aircraft during approach. The experiments were run on the NASA Ames Research Center multicab cockpit simulator facility. Prior to the experiments, a mathematical model of the pilot/aircraft/CDTI flight system was developed which included relative in-trail and vertical dynamics between aircraft in the approach string. This model was used to construct a digital simulation of the string dynamics including response to initial position errors. The model was then used to predict the outcome of the in-trail following cockpit simulator experiments. Outcome included performance and sensitivity to different separation criteria. The experimental results were then used to evaluate the model and its prediction accuracy. Lessons learned in this modeling and prediction study are noted.
Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

PubMed Central

Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

2015-01-01

We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes. PMID:25637996
Environmental Factors Affecting Asthma and Allergies: Predicting and Simulating Downwind Exposure to Airborne Pollen

NASA Technical Reports Server (NTRS)

Luvall, Jeffrey; Estes, Sue; Sprigg, William A.; Nickovic, Slobodan; Huete, Alfredo; Solano, Ramon; Ratana, Piyachat; Jiang, Zhangyan; Flowers, Len; Zelicoff, Alan

2009-01-01

This slide presentation reviews the environmental factors that affect asthma and allergies and work to predict and simulate the downwind exposure to airborne pollen. Using a modification of Dust REgional Atmosphere Model (DREAM) that incorporates phenology (i.e. PREAM) the aim was to predict concentrations of pollen in time and space. The strategy for using the model to simulate downwind pollen dispersal, and evaluate the results. Using MODerate-resolution Imaging Spectroradiometer (MODIS), to get seasonal sampling of Juniper, the pollen chosen for the study, land cover on a near daily basis. The results of the model are reviewed.
Wake Vortex Prediction Models for Decay and Transport Within Stratified Environments

NASA Astrophysics Data System (ADS)

Switzer, George F.; Proctor, Fred H.

2002-01-01

This paper proposes two simple models to predict vortex transport and decay. The models are determined empirically from results of three-dimensional large eddy simulations, and are applicable to wake vortices out of ground effect and not subjected to environmental winds. The results, from the large eddy simulations assume a range of ambient turbulence and stratification levels. The models and the results from the large eddy simulations support the hypothesis that the decay of the vortex hazard is decoupled from its change in descent rate.
Simulation Analysis of Helicopter Ground Resonance Nonlinear Dynamics

NASA Astrophysics Data System (ADS)

Zhu, Yan; Lu, Yu-hui; Ling, Ai-min

2017-07-01

In order to accurately predict the dynamic instability of helicopter ground resonance, a modeling and simulation method of helicopter ground resonance considering nonlinear dynamic characteristics of components (rotor lead-lag damper, landing gear wheel and absorber) is presented. The numerical integral method is used to calculate the transient responses of the body and rotor, simulating some disturbance. To obtain quantitative instabilities, Fast Fourier Transform (FFT) is conducted to estimate the modal frequencies, and the mobile rectangular window method is employed in the predictions of the modal damping in terms of the response time history. Simulation results show that ground resonance simulation test can exactly lead up the blade lead-lag regressing mode frequency, and the modal damping obtained according to attenuation curves are close to the test results. The simulation test results are in accordance with the actual accident situation, and prove the correctness of the simulation method. This analysis method used for ground resonance simulation test can give out the results according with real helicopter engineering tests.
Development of a Simulation Capability for the Space Station Active Rack Isolation System

NASA Technical Reports Server (NTRS)

Johnson, Terry L.; Tolson, Robert H.

1998-01-01

To realize quality microgravity science on the International Space Station, many microgravity facilities will utilize the Active Rack Isolation System (ARIS). Simulation capabilities for ARIS will be needed to predict the microgravity environment. This paper discusses the development of a simulation model for use in predicting the performance of the ARIS in attenuating disturbances with frequency content between 0.01 Hz and 10 Hz. The derivation of the model utilizes an energy-based approach. The complete simulation includes the dynamic model of the ISPR integrated with the model for the ARIS controller so that the entire closed-loop system is simulated. Preliminary performance predictions are made for the ARIS in attenuating both off-board disturbances as well as disturbances from hardware mounted onboard the microgravity facility. These predictions suggest that the ARIS does eliminate resonant behavior detrimental to microgravity experimentation. A limited comparison is made between the simulation predictions of ARIS attenuation of off-board disturbances and results from the ARIS flight test. These comparisons show promise, but further tuning of the simulation is needed.
Crack Growth Simulation and Residual Strength Prediction in Airplane Fuselages

NASA Technical Reports Server (NTRS)

Chen, Chuin-Shan; Wawrzynek, Paul A.; Ingraffea, Anthony R.

1999-01-01

The objectives were to create a capability to simulate curvilinear crack growth and ductile tearing in aircraft fuselages subjected to widespread fatigue damage and to validate with tests. Analysis methodology and software program (FRANC3D/STAGS) developed herein allows engineers to maintain aging aircraft economically, while insuring continuous airworthiness, and to design more damage-tolerant aircraft for the next generation. Simulations of crack growth in fuselages were described. The crack tip opening angle (CTOA) fracture criterion, obtained from laboratory tests, was used to predict fracture behavior of fuselage panel tests. Geometrically nonlinear, elastic-plastic, thin shell finite element crack growth analyses were conducted. Comparisons of stress distributions, multiple stable crack growth history, and residual strength between measured and predicted results were made to assess the validity of the methodology. Incorporation of residual plastic deformations and tear strap failure was essential for accurate residual strength predictions. Issue related to predicting crack trajectory in fuselages were also discussed. A directional criterion, including T-stress and fracture toughness orthotropy, was developed. Curvilinear crack growth was simulated in coupon and fuselage panel tests. Both T-stress and fracture toughness orthotropy were essential to predict the observed crack paths. Flapping of fuselages were predicted. Measured and predicted results agreed reasonable well.
Direct numerical simulation of turbulent H2-O2 combustion using reduced chemistry

NASA Technical Reports Server (NTRS)

Montgomery, Christopher J.; Kosaly, George; Riley, James J.

1993-01-01

Results of direct numerical simulations of hydrogen-oxygen combustion using a partial-equilibrium chemistry scheme in constant density, decaying, isotropic turbulence are reported. The simulations qualitatively reproduce many features of experimental results, such as superequilibrium radical species mole fractions, with temperature and major species mole fractions closer to chemical equilibrium. It was also observed that the peak reaction rates occur in narrow zones where the stoichiometric surface intersects regions of high scalar dissipation, as might be expected for combustion conditions close to chemical equilibrium. Another finding was that high OH mole fraction correspond more closely to the stoichiometric surface than to areas of high reaction rate for conditions of the simulations. Simulation results were compared to predictions of the Conditional Moment Closure model. This model was found to give good results for all quantities of interest when the conditionally averaged scalar dissipation was used in the prediction. When the nonconditioned average dissipation was used, the predictions compared well to the simulations for most of the species and temperature, but not for the reaction rate. The comparison would be expected to improve for higher Reynolds number flows, however.
Performance prediction for silicon photonics integrated circuits with layout-dependent correlated manufacturing variability.

PubMed

Lu, Zeqin; Jhoja, Jaspreet; Klein, Jackson; Wang, Xu; Liu, Amy; Flueckiger, Jonas; Pond, James; Chrostowski, Lukas

2017-05-01

This work develops an enhanced Monte Carlo (MC) simulation methodology to predict the impacts of layout-dependent correlated manufacturing variations on the performance of photonics integrated circuits (PICs). First, to enable such performance prediction, we demonstrate a simple method with sub-nanometer accuracy to characterize photonics manufacturing variations, where the width and height for a fabricated waveguide can be extracted from the spectral response of a racetrack resonator. By measuring the spectral responses for a large number of identical resonators spread over a wafer, statistical results for the variations of waveguide width and height can be obtained. Second, we develop models for the layout-dependent enhanced MC simulation. Our models use netlist extraction to transfer physical layouts into circuit simulators. Spatially correlated physical variations across the PICs are simulated on a discrete grid and are mapped to each circuit component, so that the performance for each component can be updated according to its obtained variations, and therefore, circuit simulations take the correlated variations between components into account. The simulation flow and theoretical models for our layout-dependent enhanced MC simulation are detailed in this paper. As examples, several ring-resonator filter circuits are studied using the developed enhanced MC simulation, and statistical results from the simulations can predict both common-mode and differential-mode variations of the circuit performance.
Numerical simulations of the NREL S826 airfoil

NASA Astrophysics Data System (ADS)

Sagmo, KF; Bartl, J.; Sætran, L.

2016-09-01

2D and 3D steady state simulations were done using the commercial CFD package Star-CCM+ with three different RANS turbulence models. Lift and drag coefficients were simulated at different angles of attack for the NREL S826 airfoil at a Reynolds number of 100 000, and compared to experimental data obtained at NTNU and at DTU. The Spalart-Allmaras and the Realizable k-epsilon turbulence models reproduced experimental results for lift well in the 2D simulations. The 3D simulations with the Realizable two-layer k-epsilon model predicted essentially the same lift coefficients as the 2D Spalart-Allmaras simulations. A comparison between 2D and 3D simulations with the Realizable k-epsilon model showed a significantly lower prediction in drag by the 2D simulations. From the conducted 3D simulations surface pressure predictions along the wing span were presented, along with volumetric renderings of vorticity. Both showed a high degree of span wise flow variation when going into the stall region, and predicted a flow field resembling that of stall cells for angles of attack above peak lift.
Image based SAR product simulation for analysis

NASA Technical Reports Server (NTRS)

Domik, G.; Leberl, F.

1987-01-01

SAR product simulation serves to predict SAR image gray values for various flight paths. Input typically consists of a digital elevation model and backscatter curves. A new method is described of product simulation that employs also a real SAR input image for image simulation. This can be denoted as 'image-based simulation'. Different methods to perform this SAR prediction are presented and advantages and disadvantages discussed. Ascending and descending orbit images from NASA's SIR-B experiment were used for verification of the concept: input images from ascending orbits were converted into images from a descending orbit; the results are compared to the available real imagery to verify that the prediction technique produces meaningful image data.
Hybrid Reynolds-Averaged/Large Eddy Simulation of a Cavity Flameholder; Assessment of Modeling Sensitivities

NASA Technical Reports Server (NTRS)

Baurle, R. A.

2015-01-01

Steady-state and scale-resolving simulations have been performed for flow in and around a model scramjet combustor flameholder. The cases simulated corresponded to those used to examine this flowfield experimentally using particle image velocimetry. A variety of turbulence models were used for the steady-state Reynolds-averaged simulations which included both linear and non-linear eddy viscosity models. The scale-resolving simulations used a hybrid Reynolds-averaged / large eddy simulation strategy that is designed to be a large eddy simulation everywhere except in the inner portion (log layer and below) of the boundary layer. Hence, this formulation can be regarded as a wall-modeled large eddy simulation. This effort was undertaken to formally assess the performance of the hybrid Reynolds-averaged / large eddy simulation modeling approach in a flowfield of interest to the scramjet research community. The numerical errors were quantified for both the steady-state and scale-resolving simulations prior to making any claims of predictive accuracy relative to the measurements. The steady-state Reynolds-averaged results showed a high degree of variability when comparing the predictions obtained from each turbulence model, with the non-linear eddy viscosity model (an explicit algebraic stress model) providing the most accurate prediction of the measured values. The hybrid Reynolds-averaged/large eddy simulation results were carefully scrutinized to ensure that even the coarsest grid had an acceptable level of resolution for large eddy simulation, and that the time-averaged statistics were acceptably accurate. The autocorrelation and its Fourier transform were the primary tools used for this assessment. The statistics extracted from the hybrid simulation strategy proved to be more accurate than the Reynolds-averaged results obtained using the linear eddy viscosity models. However, there was no predictive improvement noted over the results obtained from the explicit Reynolds stress model. Fortunately, the numerical error assessment at most of the axial stations used to compare with measurements clearly indicated that the scale-resolving simulations were improving (i.e. approaching the measured values) as the grid was refined. Hence, unlike a Reynolds-averaged simulation, the hybrid approach provides a mechanism to the end-user for reducing model-form errors.

Predicting Flory-Huggins χ from Simulations

NASA Astrophysics Data System (ADS)

Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T.

2017-07-01

We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3k T for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.
Quantifying Uncertainty in Model Predictions for the Pliocene (Plio-QUMP): Initial results

USGS Publications Warehouse

Pope, J.O.; Collins, M.; Haywood, A.M.; Dowsett, H.J.; Hunter, S.J.; Lunt, D.J.; Pickering, S.J.; Pound, M.J.

2011-01-01

Examination of the mid-Pliocene Warm Period (mPWP; ~. 3.3 to 3.0. Ma BP) provides an excellent opportunity to test the ability of climate models to reproduce warm climate states, thereby assessing our confidence in model predictions. To do this it is necessary to relate the uncertainty in model simulations of mPWP climate to uncertainties in projections of future climate change. The uncertainties introduced by the model can be estimated through the use of a Perturbed Physics Ensemble (PPE). Developing on the UK Met Office Quantifying Uncertainty in Model Predictions (QUMP) Project, this paper presents the results from an initial investigation using the end members of a PPE in a fully coupled atmosphere-ocean model (HadCM3) running with appropriate mPWP boundary conditions. Prior work has shown that the unperturbed version of HadCM3 may underestimate mPWP sea surface temperatures at higher latitudes. Initial results indicate that neither the low sensitivity nor the high sensitivity simulations produce unequivocally improved mPWP climatology relative to the standard. Whilst the high sensitivity simulation was able to reconcile up to 6 ??C of the data/model mismatch in sea surface temperatures in the high latitudes of the Northern Hemisphere (relative to the standard simulation), it did not produce a better prediction of global vegetation than the standard simulation. Overall the low sensitivity simulation was degraded compared to the standard and high sensitivity simulations in all aspects of the data/model comparison. The results have shown that a PPE has the potential to explore weaknesses in mPWP modelling simulations which have been identified by geological proxies, but that a 'best fit' simulation will more likely come from a full ensemble in which simulations that contain the strengths of the two end member simulations shown here are combined. ?? 2011 Elsevier B.V.
Using DOUBLE STAR and CLUSTER Synoptic Observations to Test Global MHD Simulations of the Large-scale Topology of the Dayside Merging Region

NASA Astrophysics Data System (ADS)

Berchem, J.; Marchaudon, A.; Bosqued, J.; Escoubet, C. P.; Dunlop, M.; Owen, C. J.; Reme, H.; Balogh, A.; Carr, C.; Fazakerley, A. N.; Cao, J. B.

2005-12-01

Synoptic measurements from the DOUBLE STAR and CLUSTER spacecraft offer a unique opportunity to evaluate global models in simulating the complex topology and dynamics of the dayside merging region. We compare observations from the DOUBLE STAR TC-1 and CLUSTER spacecraft on May 8, 2004 with the predictions from a three-dimensional magnetohydrodynamic (MHD) simulation that uses plasma and magnetic field parameters measured upstream of the bow shock by the WIND spacecraft. Results from the global simulation are consistent with the large-scale features observed by CLUSTER and TC-1. We discuss topological changes and plasma flows at the dayside magnetospheric boundary inferred from the simulation results. The simulation shows that the DOUBLE STAR spacecraft passed through the dawn side merging region as the IMF rotated. In particular, the simulation indicates that at times TC-1 was very close to the merging region. In addition, we found that the bifurcation of the merging region in the simulation results is consistent with predictions by the antiparallel merging model. However, because of the draping of the magnetosheath field lines over the magnetopause, the positions and shape of the merging region differ significantly from those predicted by the model.
Modeling and Simulation of Quenching and Tempering Process in steels

NASA Astrophysics Data System (ADS)

Deng, Xiaohu; Ju, Dongying

Quenching and tempering (Q&T) is a combined heat treatment process to achieve maximum toughness and ductility at a specified hardness and strength. It is important to develop a mathematical model for quenching and tempering process for satisfy requirement of mechanical properties with low cost. This paper presents a modified model to predict structural evolution and hardness distribution during quenching and tempering process of steels. The model takes into account tempering parameters, carbon content, isothermal and non-isothermal transformations. Moreover, precipitation of transition carbides, decomposition of retained austenite and precipitation of cementite can be simulated respectively. Hardness distributions of quenched and tempered workpiece are predicted by experimental regression equation. In order to validate the model, it is employed to predict the tempering of 80MnCr5 steel. The predicted precipitation dynamics of transition carbides and cementite is consistent with the previous experimental and simulated results from literature. Then the model is implemented within the framework of the developed simulation code COSMAP to simulate microstructure, stress and distortion in the heat treated component. It is applied to simulate Q&T process of J55 steel. The calculated results show a good agreement with the experimental ones. This agreement indicates that the model is effective for simulation of Q&T process of steels.
Prediction of Land use changes using CA in GIS Environment

NASA Astrophysics Data System (ADS)

Kiavarz Moghaddam, H.; Samadzadegan, F.

2009-04-01

Urban growth is a typical self-organized system that results from the interaction between three defined systems; developed urban system, natural non-urban system and planned urban system. Urban growth simulation for an artificial city is carried out first. It evaluates a number of urban sprawl parameters including the size and shape of neighborhood besides testing different types of constraints on urban growth simulation. The results indicate that circular-type neighborhood shows smoother but faster urban growth as compared to nine-cell Moore neighborhood. Cellular Automata is proved to be very efficient in simulating the urban growth simulation over time. The strength of this technology comes from the ability of urban modeler to implement the growth simulation model, evaluating the results and presenting the output simulation results in visual interpretable environment. Artificial city simulation model provides an excellent environment to test a number of simulation parameters such as neighborhood influence on growth results and constraints role in driving the urban growth .Also, CA rules definition is critical stage in simulating the urban growth pattern in a close manner to reality. CA urban growth simulation and prediction of Tehran over the last four decades succeeds to simulate specified tested growth years at a high accuracy level. Some real data layer have been used in the CA simulation training phase such as 1995 while others used for testing the prediction results such as 2002. Tuning the CA growth rules is important through comparing the simulated images with the real data to obtain feedback. An important notice is that CA rules need also to be modified over time to adapt to the urban growth pattern. The evaluation method used on region basis has its advantage in covering the spatial distribution component of the urban growth process. Next step includes running the developed CA simulation over classified raster data for three years in a developed ArcGIS extention. A set of crisp rules are defined and calibrated based on real urban growth pattern. Uncertainty analysis is performed to evaluate the accuracy of the simulated results as compared to the historical real data. Evaluation shows promising results represented by the high average accuracies achieved. The average accuracy for the predicted growth images 1964 and 2002 is over 80 %. Modifying CA growth rules over time to match the growth pattern changes is important to obtain accurate simulation. This modification is based on the urban growth relationship for Tehran over time as can be seen in the historical raster data. The feedback obtained from comparing the simulated and real data is crucial in identifying the optimal set of CA rules for reliable simulation and calibrating growth steps.
Some simulation estimates of mean annual increment of Douglas-fir: results, limitations, and implications for management.

Treesearch

Robert O. Curtis

1994-01-01

Patterns of development of mean annual increment in relation to age predicted by the widely used DFSIM, SPS, TASS, and ORGANON simulators were examined. Although predictions differ considerably among simulators for portions of the range of sites, ages, and treatments, comparisons indicated that (1) culmination is relatively late, (2) the curve is relatively flat in the...
Atmospheric Dispersion Modeling of the February 2014 Waste Isolation Pilot Plant Release

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

Nasstrom, John; Piggott, Tom; Simpson, Matthew

2015-07-22

This report presents the results of a simulation of the atmospheric dispersion and deposition of radioactivity released from the Waste Isolation Pilot Plant (WIPP) site in New Mexico in February 2014. These simulations were made by the National Atmospheric Release Advisory Center (NARAC) at Lawrence Livermore National Laboratory (LLNL), and supersede NARAC simulation results published in a previous WIPP report (WIPP, 2014). The results presented in this report use additional, more detailed data from WIPP on the specific radionuclides released, radioactivity release amounts and release times. Compared to the previous NARAC simulations, the new simulation results in this report aremore » based on more detailed modeling of the winds, turbulence, and particle dry deposition. In addition, the initial plume rise from the exhaust vent was considered in the new simulations, but not in the previous NARAC simulations. The new model results show some small differences compared to previous results, but do not change the conclusions in the WIPP (2014) report. Presented are the data and assumptions used in these model simulations, as well as the model-predicted dose and deposition on and near the WIPP site. A comparison of predicted and measured radionuclide-specific air concentrations is also presented.« less
Simulation for analysis and control of superplastic forming. Final report

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

Zacharia, T.; Aramayo, G.A.; Simunovic, S.

1996-08-01

A joint study was conducted by Oak Ridge National Laboratory (ORNL) and the Pacific Northwest Laboratory (PNL) for the U.S. Department of Energy-Lightweight Materials (DOE-LWM) Program. the purpose of the study was to assess and benchmark the current modeling capabilities with respect to accuracy of predictions and simulation time. Two modeling capabilities with respect to accuracy of predictions and simulation time. Two simulation platforms were considered in this study, which included the LS-DYNA3D code installed on ORNL`s high- performance computers and the finite element code MARC used at PNL. both ORNL and PNL performed superplastic forming (SPF) analysis on amore » standard butter-tray geometry, which was defined by PNL, to better understand the capabilities of the respective models. The specific geometry was selected and formed at PNL, and the experimental results, such as forming time and thickness at specific locations, were provided for comparisons with numerical predictions. Furthermore, comparisons between the ORNL simulation results, using elasto-plastic analysis, and PNL`s results, using rigid-plastic flow analysis, were performed.« less
Evaluation of global climate model on performances of precipitation simulation and prediction in the Huaihe River basin

NASA Astrophysics Data System (ADS)

Wu, Yenan; Zhong, Ping-an; Xu, Bin; Zhu, Feilin; Fu, Jisi

2017-06-01

Using climate models with high performance to predict the future climate changes can increase the reliability of results. In this paper, six kinds of global climate models that selected from the Coupled Model Intercomparison Project Phase 5 (CMIP5) under Representative Concentration Path (RCP) 4.5 scenarios were compared to the measured data during baseline period (1960-2000) and evaluate the simulation performance on precipitation. Since the results of single climate models are often biased and highly uncertain, we examine the back propagation (BP) neural network and arithmetic mean method in assembling the precipitation of multi models. The delta method was used to calibrate the result of single model and multimodel ensembles by arithmetic mean method (MME-AM) during the validation period (2001-2010) and the predicting period (2011-2100). We then use the single models and multimodel ensembles to predict the future precipitation process and spatial distribution. The result shows that BNU-ESM model has the highest simulation effect among all the single models. The multimodel assembled by BP neural network (MME-BP) has a good simulation performance on the annual average precipitation process and the deterministic coefficient during the validation period is 0.814. The simulation capability on spatial distribution of precipitation is: calibrated MME-AM > MME-BP > calibrated BNU-ESM. The future precipitation predicted by all models tends to increase as the time period increases. The order of average increase amplitude of each season is: winter > spring > summer > autumn. These findings can provide useful information for decision makers to make climate-related disaster mitigation plans.
Numerical simulation of flow in a high head Francis turbine with prediction of efficiency, rotor stator interaction and vortex structures in the draft tube

NASA Astrophysics Data System (ADS)

Jošt, D.; Škerlavaj, A.; Morgut, M.; Mežnar, P.; Nobile, E.

2015-01-01

The paper presents numerical simulations of flow in a model of a high head Francis turbine and comparison of results to the measurements. Numerical simulations were done by two CFD (Computational Fluid Dynamics) codes, Ansys CFX and OpenFOAM. Steady-state simulations were performed by k-epsilon and SST model, while for transient simulations the SAS SST ZLES model was used. With proper grid refinement in distributor and runner and with taking into account losses in labyrinth seals very accurate prediction of torque on the shaft, head and efficiency was obtained. Calculated axial and circumferential velocity components on two planes in the draft tube matched well with experimental results.
Formation of fivefold deformation twins in nanocrystalline face-centered-cubic copper based on molecular dynamics simulations

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

Cao, A. J.; Wei, Y. G.

2006-07-24

Fivefold deformation twins were reported recently to be observed in the experiment of the nanocrystalline face-centered-cubic metals and alloys. However, they were not predicted previously based on the molecular dynamics (MD) simulations and the reason was thought to be a uniaxial tension considered in the simulations. In the present investigation, through introducing pretwins in grain regions, using the MD simulations, the authors predict out the fivefold deformation twins in the grain regions of the nanocrystal grain cell, which undergoes a uniaxial tension. It is shown in their simulation results that series of Shockley partial dislocations emitted from grain boundaries providemore » sequential twining mechanism, which results in fivefold deformation twins.« less
Guidelines and Parameter Selection for the Simulation of Progressive Delamination

NASA Technical Reports Server (NTRS)

Song, Kyongchan; Davila, Carlos G.; Rose, Cheryl A.

2008-01-01

Turon s methodology for determining optimal analysis parameters for the simulation of progressive delamination is reviewed. Recommended procedures for determining analysis parameters for efficient delamination growth predictions using the Abaqus/Standard cohesive element and relatively coarse meshes are provided for single and mixed-mode loading. The Abaqus cohesive element, COH3D8, and a user-defined cohesive element are used to develop finite element models of the double cantilever beam specimen, the end-notched flexure specimen, and the mixed-mode bending specimen to simulate progressive delamination growth in Mode I, Mode II, and mixed-mode fracture, respectively. The predicted responses are compared with their analytical solutions. The results show that for single-mode fracture, the predicted responses obtained with the Abaqus cohesive element correlate well with the analytical solutions. For mixed-mode fracture, it was found that the response predicted using COH3D8 elements depends on the damage evolution criterion that is used. The energy-based criterion overpredicts the peak loads and load-deflection response. The results predicted using a tabulated form of the BK criterion correlate well with the analytical solution and with the results predicted with the user-written element.
Light-transmittance predictions under multiple-light-scattering conditions. I. Direct problem: hybrid-method approximation.

PubMed

Czerwiński, M; Mroczka, J; Girasole, T; Gouesbet, G; Gréhan, G

2001-03-20

Our aim is to present a method of predicting light transmittances through dense three-dimensional layered media. A hybrid method is introduced as a combination of the four-flux method with coefficients predicted from a Monte Carlo statistical model to take into account the actual three-dimensional geometry of the problem under study. We present the principles of the hybrid method, some exemplifying results of numerical simulations, and their comparison with results obtained from Bouguer-Lambert-Beer law and from Monte Carlo simulations.
Benchmarking of dynamic simulation predictions in two software platforms using an upper limb musculoskeletal model

PubMed Central

Saul, Katherine R.; Hu, Xiao; Goehler, Craig M.; Vidt, Meghan E.; Daly, Melissa; Velisar, Anca; Murray, Wendy M.

2014-01-01

Several opensource or commercially available software platforms are widely used to develop dynamic simulations of movement. While computational approaches are conceptually similar across platforms, technical differences in implementation may influence output. We present a new upper limb dynamic model as a tool to evaluate potential differences in predictive behavior between platforms. We evaluated to what extent differences in technical implementations in popular simulation software environments result in differences in kinematic predictions for single and multijoint movements using EMG- and optimization-based approaches for deriving control signals. We illustrate the benchmarking comparison using SIMM-Dynamics Pipeline-SD/Fast and OpenSim platforms. The most substantial divergence results from differences in muscle model and actuator paths. This model is a valuable resource and is available for download by other researchers. The model, data, and simulation results presented here can be used by future researchers to benchmark other software platforms and software upgrades for these two platforms. PMID:24995410
Benchmarking of dynamic simulation predictions in two software platforms using an upper limb musculoskeletal model.

PubMed

Saul, Katherine R; Hu, Xiao; Goehler, Craig M; Vidt, Meghan E; Daly, Melissa; Velisar, Anca; Murray, Wendy M

2015-01-01

Several opensource or commercially available software platforms are widely used to develop dynamic simulations of movement. While computational approaches are conceptually similar across platforms, technical differences in implementation may influence output. We present a new upper limb dynamic model as a tool to evaluate potential differences in predictive behavior between platforms. We evaluated to what extent differences in technical implementations in popular simulation software environments result in differences in kinematic predictions for single and multijoint movements using EMG- and optimization-based approaches for deriving control signals. We illustrate the benchmarking comparison using SIMM-Dynamics Pipeline-SD/Fast and OpenSim platforms. The most substantial divergence results from differences in muscle model and actuator paths. This model is a valuable resource and is available for download by other researchers. The model, data, and simulation results presented here can be used by future researchers to benchmark other software platforms and software upgrades for these two platforms.
Predictive simulation of guide-wave structural health monitoring

NASA Astrophysics Data System (ADS)

Giurgiutiu, Victor

2017-04-01

This paper presents an overview of recent developments on predictive simulation of guided wave structural health monitoring (SHM) with piezoelectric wafer active sensor (PWAS) transducers. The predictive simulation methodology is based on the hybrid global local (HGL) concept which allows fast analytical simulation in the undamaged global field and finite element method (FEM) simulation in the local field around and including the damage. The paper reviews the main results obtained in this area by researchers of the Laboratory for Active Materials and Smart Structures (LAMSS) at the University of South Carolina, USA. After thematic introduction and research motivation, the paper covers four main topics: (i) presentation of the HGL analysis; (ii) analytical simulation in 1D and 2D; (iii) scatter field generation; (iv) HGL examples. The paper ends with summary, discussion, and suggestions for future work.
Research study demonstrates computer simulation can predict warpage and assist in its elimination

NASA Astrophysics Data System (ADS)

Glozer, G.; Post, S.; Ishii, K.

1994-10-01

Programs for predicting warpage in injection molded parts are relatively new. Commercial software for simulating the flow and cooling stages of injection molding have steadily gained acceptance; however, warpage software is not yet as readily accepted. This study focused on gaining an understanding of the predictive capabilities of the warpage software. The following aspects of this study were unique. (1) Quantitative results were found using a statistically designed set of experiments. (2) Comparisons between experimental and simulation results were made with parts produced in a well-instrumented and controlled injection molding machine. (3) The experimental parts were accurately measured on a coordinate measuring machine with a non-contact laser probe. (4) The effect of part geometry on warpage was investigated.
Computational investigation of noble gas adsorption and separation by nanoporous materials.

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

Allendorf, Mark D.; Sanders, Joseph C.; Greathouse, Jeffery A.

2008-10-01

Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material's ability to selectively adsorb Xemore » and Kr atoms when present in trace amounts in atmospheric air samples. These preliminary results suggest that Cu-BTC may be an ideal candidate for the pre-concentration of noble gases from air samples. Additional simulations and experiments are needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.« less
Enhancing Flood Prediction Reliability Using Bayesian Model Averaging

NASA Astrophysics Data System (ADS)

Liu, Z.; Merwade, V.

2017-12-01

Uncertainty analysis is an indispensable part of modeling the hydrology and hydrodynamics of non-idealized environmental systems. Compared to reliance on prediction from one model simulation, using on ensemble of predictions that consider uncertainty from different sources is more reliable. In this study, Bayesian model averaging (BMA) is applied to Black River watershed in Arkansas and Missouri by combining multi-model simulations to get reliable deterministic water stage and probabilistic inundation extent predictions. The simulation ensemble is generated from 81 LISFLOOD-FP subgrid model configurations that include uncertainty from channel shape, channel width, channel roughness and discharge. Model simulation outputs are trained with observed water stage data during one flood event, and BMA prediction ability is validated for another flood event. Results from this study indicate that BMA does not always outperform all members in the ensemble, but it provides relatively robust deterministic flood stage predictions across the basin. Station based BMA (BMA_S) water stage prediction has better performance than global based BMA (BMA_G) prediction which is superior to the ensemble mean prediction. Additionally, high-frequency flood inundation extent (probability greater than 60%) in BMA_G probabilistic map is more accurate than the probabilistic flood inundation extent based on equal weights.
Voidage correction algorithm for unresolved Euler-Lagrange simulations

NASA Astrophysics Data System (ADS)

Askarishahi, Maryam; Salehi, Mohammad-Sadegh; Radl, Stefan

2018-04-01

The effect of grid coarsening on the predicted total drag force and heat exchange rate in dense gas-particle flows is investigated using Euler-Lagrange (EL) approach. We demonstrate that grid coarsening may reduce the predicted total drag force and exchange rate. Surprisingly, exchange coefficients predicted by the EL approach deviate more significantly from the exact value compared to results of Euler-Euler (EE)-based calculations. The voidage gradient is identified as the root cause of this peculiar behavior. Consequently, we propose a correction algorithm based on a sigmoidal function to predict the voidage experienced by individual particles. Our correction algorithm can significantly improve the prediction of exchange coefficients in EL models, which is tested for simulations involving Euler grid cell sizes between 2d_p and 12d_p . It is most relevant in simulations of dense polydisperse particle suspensions featuring steep voidage profiles. For these suspensions, classical approaches may result in an error of the total exchange rate of up to 30%.

Reduced order models for assessing CO 2 impacts in shallow unconfined aquifers

DOE PAGES

Keating, Elizabeth H.; Harp, Dylan H.; Dai, Zhenxue; ...

2016-01-28

Risk assessment studies of potential CO 2 sequestration projects consider many factors, including the possibility of brine and/or CO 2 leakage from the storage reservoir. Detailed multiphase reactive transport simulations have been developed to predict the impact of such leaks on shallow groundwater quality; however, these simulations are computationally expensive and thus difficult to directly embed in a probabilistic risk assessment analysis. Here we present a process for developing computationally fast reduced-order models which emulate key features of the more detailed reactive transport simulations. A large ensemble of simulations that take into account uncertainty in aquifer characteristics and CO 2/brinemore » leakage scenarios were performed. Twelve simulation outputs of interest were used to develop response surfaces (RSs) using a MARS (multivariate adaptive regression splines) algorithm (Milborrow, 2015). A key part of this study is to compare different measures of ROM accuracy. We then show that for some computed outputs, MARS performs very well in matching the simulation data. The capability of the RS to predict simulation outputs for parameter combinations not used in RS development was tested using cross-validation. Again, for some outputs, these results were quite good. For other outputs, however, the method performs relatively poorly. Performance was best for predicting the volume of depressed-pH-plumes, and was relatively poor for predicting organic and trace metal plume volumes. We believe several factors, including the non-linearity of the problem, complexity of the geochemistry, and granularity in the simulation results, contribute to this varied performance. The reduced order models were developed principally to be used in probabilistic performance analysis where a large range of scenarios are considered and ensemble performance is calculated. We demonstrate that they effectively predict the ensemble behavior. But, the performance of the RSs is much less accurate when used to predict time-varying outputs from a single simulation. If an analysis requires only a small number of scenarios to be investigated, computationally expensive physics-based simulations would likely provide more reliable results. Finally, if the aggregate behavior of a large number of realizations is the focus, as will be the case in probabilistic quantitative risk assessment, the methodology presented here is relatively robust.« less
Seeing High Velocity Clouds and Turbulent Mixing Layers in the Ultraviolet: Predictions from Hydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Shelton, Robin L.

2018-06-01

High velocity clouds (HVCs) and turbulent mixing layers (TMLs) emit light across a wide range of wavelengths. In order to aid in the detection of their ultraviolet emission, we predict the UV emission line intensities emitted by C II, C III, C IV, N II, N III, N IV, N V, O III, O IV, O V, O VI, Si II, Si III, and Si IV in a variety of simulated HVCs and TMLs. These predictions are based on detailed hydrodynamic simulations made with the FLASH code and employing non-equilibrium ionization calculations for carbon, nitrogen, oxygen, and silicon. The results are compared with FUSE and SPEAR/FIMS observations and with predictions from other models of hot/cool interfaces. We also present methods for scaling the results so that they can be applied to more or less dense environments.
Modeling the Impact of Baryons on Subhalo Populations with Machine Learning

NASA Astrophysics Data System (ADS)

Nadler, Ethan O.; Mao, Yao-Yuan; Wechsler, Risa H.; Garrison-Kimmel, Shea; Wetzel, Andrew

2018-06-01

We identify subhalos in dark matter–only (DMO) zoom-in simulations that are likely to be disrupted due to baryonic effects by using a random forest classifier trained on two hydrodynamic simulations of Milky Way (MW)–mass host halos from the Latte suite of the Feedback in Realistic Environments (FIRE) project. We train our classifier using five properties of each disrupted and surviving subhalo: pericentric distance and scale factor at first pericentric passage after accretion and scale factor, virial mass, and maximum circular velocity at accretion. Our five-property classifier identifies disrupted subhalos in the FIRE simulations with an 85% out-of-bag classification score. We predict surviving subhalo populations in DMO simulations of the FIRE host halos, finding excellent agreement with the hydrodynamic results; in particular, our classifier outperforms DMO zoom-in simulations that include the gravitational potential of the central galactic disk in each hydrodynamic simulation, indicating that it captures both the dynamical effects of a central disk and additional baryonic physics. We also predict surviving subhalo populations for a suite of DMO zoom-in simulations of MW-mass host halos, finding that baryons impact each system consistently and that the predicted amount of subhalo disruption is larger than the host-to-host scatter among the subhalo populations. Although the small size and specific baryonic physics prescription of our training set limits the generality of our results, our work suggests that machine-learning classification algorithms trained on hydrodynamic zoom-in simulations can efficiently predict realistic subhalo populations.
Improved failure prediction in forming simulations through pre-strain mapping

NASA Astrophysics Data System (ADS)

Upadhya, Siddharth; Staupendahl, Daniel; Heuse, Martin; Tekkaya, A. Erman

2018-05-01

The sensitivity of sheared edges of advanced high strength steel (AHSS) sheets to cracking during subsequent forming operations and the difficulty to predict this failure with any degree of accuracy using conventionally used FLC based failure criteria is a major problem plaguing the manufacturing industry. A possible method that allows for an accurate prediction of edge cracks is the simulation of the shearing operation and carryover of this model into a subsequent forming simulation. But even with an efficient combination of a solid element shearing operation and a shell element forming simulation, the need for a fine mesh, and the resulting high computation time makes this approach not viable from an industry point of view. The crack sensitivity of sheared edges is due to work hardening in the shear-affected zone (SAZ). A method to predict plastic strains induced by the shearing process is to measure the hardness after shearing and calculate the ultimate tensile strength as well as the flow stress. In combination with the flow curve, the relevant strain data can be obtained. To eliminate the time-intensive shearing simulation necessary to obtain the strain data in the SAZ, a new pre-strain mapping approach is proposed. The pre-strains to be mapped are, hereby, determined from hardness values obtained in the proximity of the sheared edge. To investigate the performance of this approach the ISO/TS 16630 hole expansion test was simulated with shell elements for different materials, whereby the pre-strains were mapped onto the edge of the hole. The hole expansion ratios obtained from such pre-strain mapped simulations are in close agreement with the experimental results. Furthermore, the simulations can be carried out with no increase in computation time, making this an interesting and viable solution for predicting edge failure due to shearing.
Three-Dimensional Unsteady Simulation of Aerodynamics and Heat Transfer in a Modern High Pressure Turbine Stage

NASA Technical Reports Server (NTRS)

Shyam, Vikram; Ameri, Ali

2009-01-01

Unsteady 3-D RANS simulations have been performed on a highly loaded transonic turbine stage and results are compared to steady calculations as well as to experiment. A low Reynolds number k-epsilon turbulence model is employed to provide closure for the RANS system. A phase-lag boundary condition is used in the tangential direction. This allows the unsteady simulation to be performed by using only one blade from each of the two rows. The objective of this work is to study the effect of unsteadiness on rotor heat transfer and to glean any insight into unsteady flow physics. The role of the stator wake passing on the pressure distribution at the leading edge is also studied. The simulated heat transfer and pressure results agreed favorably with experiment. The time-averaged heat transfer predicted by the unsteady simulation is higher than the heat transfer predicted by the steady simulation everywhere except at the leading edge. The shock structure formed due to stator-rotor interaction was analyzed. Heat transfer and pressure at the hub and casing were also studied. Thermal segregation was observed that leads to the heat transfer patterns predicted by steady and unsteady simulations to be different.
Predictive model for convective flows induced by surface reactivity contrast

NASA Astrophysics Data System (ADS)

Davidson, Scott M.; Lammertink, Rob G. H.; Mani, Ali

2018-05-01

Concentration gradients in a fluid adjacent to a reactive surface due to contrast in surface reactivity generate convective flows. These flows result from contributions by electro- and diffusio-osmotic phenomena. In this study, we have analyzed reactive patterns that release and consume protons, analogous to bimetallic catalytic conversion of peroxide. Similar systems have typically been studied using either scaling analysis to predict trends or costly numerical simulation. Here, we present a simple analytical model, bridging the gap in quantitative understanding between scaling relations and simulations, to predict the induced potentials and consequent velocities in such systems without the use of any fitting parameters. Our model is tested against direct numerical solutions to the coupled Poisson, Nernst-Planck, and Stokes equations. Predicted slip velocities from the model and simulations agree to within a factor of ≈2 over a multiple order-of-magnitude change in the input parameters. Our analysis can be used to predict enhancement of mass transport and the resulting impact on overall catalytic conversion, and is also applicable to predicting the speed of catalytic nanomotors.
JT15D simulated flight data evaluation

NASA Technical Reports Server (NTRS)

Holm, R. G.

1984-01-01

The noise characteristics of the JT15D turbofan engine was analyzed with the objectives of: (1) assessing the state-of-art ability to simulate flight acoustic data using test results acquired in wind tunnel and outdoor (turbulence controlled) environments; and (2) predicting the farfield noise directivity of the blade passage frequency (BPF) tonal components using results from rotor blade mounted dynamic pressure instrumentation. Engine rotor tip speeds at subsonic, transonic, and supersonic conditions were evaluated. The ability to simulate flight results was generally within 2-3 dB for both outdoor and wind tunnel acoustic results. Some differences did occur in the broadband noise level and in the multiple-pure-tone harmonics at supersonic tip speeds. The prediction of blade passage frequency tone directivity from dynamic pressure measurements was accomplished for the three tip speed conditions. Predictions were made of the random and periodic components of the tone directivity. The technique for estimating the random tone component used hot wire data to establish a correlation between dynamic pressure and turbulence intensity. This prediction overestimated the tone level by typically 10 dB with the greatest overestimates occurring at supersonic conditions.
Simulation and Prediction of Warm Season Drought in North America

NASA Technical Reports Server (NTRS)

Wang, Hailan; Chang, Yehui; Schubert, Siegfried D.; Koster, Randal D.

2018-01-01

This presentation presents our recent work on model simulation and prediction of warm season drought in North America. The emphasis will be on the contribution from the leading modes of subseasonal atmospheric circulation variability, which are often present in the form of stationary Rossby waves. Here we take advantage of the results from observations, reanalyses, and simulations and reforecasts performed using the NASA Goddard Earth Observing System (GEOS-5) atmospheric and coupled General Circulation Model (GCM). Our results show that stationary Rossby waves play a key role in Northern Hemisphere (NH) atmospheric circulation and surface meteorology variability on subseasonal timescales. In particular, such waves have been crucial to the development of recent short-term warm season heat waves and droughts over North America (e.g. the 1988, 1998, and 2012 summer droughts) and northern Eurasia (e.g., the 2003 summer heat wave over Europe and the 2010 summer drought and heat wave over Russia). Through an investigation of the physical processes by which these waves lead to the development of warm season drought in North America, it is further found that these waves can serve as a potential source of drought predictability. In order to properly represent their effect and exploit this source of predictability, a model needs to correctly simulate the Northern Hemisphere (NH) mean jet streams and be able to predict the sources of these waves. Given the NASA GEOS-5 AGCM deficiency in simulating the NH jet streams and tropical convection during boreal summer, an approach has been developed to artificially remove much of model mean biases, which leads to considerable improvement in model simulation and prediction of stationary Rossby waves and drought development in North America. Our study points to the need to identify key model biases that limit model simulation and prediction of regional climate extremes, and diagnose the origin of these biases so as to inform modeling group for model improvement.
The effect of bathymetric filtering on nearshore process model results

USGS Publications Warehouse

Plant, N.G.; Edwards, K.L.; Kaihatu, J.M.; Veeramony, J.; Hsu, L.; Holland, K.T.

2009-01-01

Nearshore wave and flow model results are shown to exhibit a strong sensitivity to the resolution of the input bathymetry. In this analysis, bathymetric resolution was varied by applying smoothing filters to high-resolution survey data to produce a number of bathymetric grid surfaces. We demonstrate that the sensitivity of model-predicted wave height and flow to variations in bathymetric resolution had different characteristics. Wave height predictions were most sensitive to resolution of cross-shore variability associated with the structure of nearshore sandbars. Flow predictions were most sensitive to the resolution of intermediate scale alongshore variability associated with the prominent sandbar rhythmicity. Flow sensitivity increased in cases where a sandbar was closer to shore and shallower. Perhaps the most surprising implication of these results is that the interpolation and smoothing of bathymetric data could be optimized differently for the wave and flow models. We show that errors between observed and modeled flow and wave heights are well predicted by comparing model simulation results using progressively filtered bathymetry to results from the highest resolution simulation. The damage done by over smoothing or inadequate sampling can therefore be estimated using model simulations. We conclude that the ability to quantify prediction errors will be useful for supporting future data assimilation efforts that require this information.
Comparison of CFD simulations with experimental data for a tanker model advancing in waves

NASA Astrophysics Data System (ADS)

Orihara, Hideo

2011-03-01

In this paper, CFD simulation results for a tanker model are compared with experimental data over a range of wave conditions to verify a capability to predict the sea-keeping performance of practical hull forms. CFD simulations are conducted using WISDAM-X code which is capable of unsteady RANS calculations in arbitrary wave conditions. Comparisons are made of unsteady surface pressures, added resistance and ship motions in regular waves for cases of fully-loaded and ballast conditions of a large tanker model. It is shown that the simulation results agree fairly well with the experimental data, and that WISDAM-X code can predict sea-keeping performance of practical hull forms.
Simulation of Tracer Concentration Data in the Brush Creek Drainage Flow Using an Integrated Puff Model.

NASA Astrophysics Data System (ADS)

Rao, K. Shankar; Eckman, Richard M.; Hosker, Rayford P., Jr.

1989-07-01

During the 1984 ASCOT field study in Brush Creek Valley, two perfluorocarbon tracers were released into the nocturnal drainage flow at two different heights. The resulting surface concentrations were sampled at 90 sites, and vertical concentration profiles at 11 sites. These detailed tracer measurements provide a valuable dataset for developing and testing models of pollutant transport and dispersion in valleys.In this paper, we present the results of Gaussian puff model simulations of the tracer releases in Brush Creek Valley. The model was modified to account for the restricted lateral dispersion in the valley, and for the gross elevation differences between the release site and the receptors. The variable wind fields needed to transport the puffs were obtained by interpolation between wind profiles measured using tethered balloons at five along-valley sites. Direct turbulence measurements were used to estimate diffusion. Subsidence in the valley flow was included for elevated releases.Two test simulations-covering different nights, tracers, and release heights-were performed. The predicted hourly concentrations were compared with observations at 51 ground-level locations. At most sites, the predicted and observed concentrations agree within a factor of 2 to 6. For the elevated release simulation, the observed mean concentration is 40 pL/L, the predicted mean is 21 pL/L, the correlation coefficient between the observed and predicted concentrations is 0.24, and the index of agreement is 0.46. For the surface release simulation, the observed mean is 85 pL/L, and the predicted mean is 73 pL/L. The correlation coefficient is 0.23, and the index of agreement is 0.42. The results suggest that this modified puff model can be used as a practical tool for simulating pollutant transport and dispersion in deep valleys.
Performance simulation of a grid connected photovoltaic power system using TRNSYS 17

NASA Astrophysics Data System (ADS)

Raja Sekhar, Y.; Ganesh, D.; Kumar, A. Suresh; Abraham, Raju; Padmanathan, P.

2017-11-01

Energy plays an important role in a country’s economic growth in the current energy scenario, the major problem is depletion of energy sources (non-renewable) are more than being formed. One of the prominent solutions is minimizing the use of fossil fuels by utilization of renewable energy resources. A photovoltaic system is an efficient option in terms of utilizing the solar energy resource. The electricity output produced by the photovoltaic systems depends upon the incident solar radiation. This paper examines the performance simulation of 200KW photovoltaic power system at VIT University, Vellore. The main objective of this paper is to correlate the results between the predicted simulation data and the experimental data. The simulation tool used here is TRNSYS. Using TRNSYS modelling prediction of electricity produced throughout the year can be calculated with the help of TRNSYS weather station. The deviation of the simulated results with the experimented results varies due to the choice of weather station. Results from the field test and simulation results are to be correlated to attain the maximum performance of the system.
The Development of MST Test Information for the Prediction of Test Performances

ERIC Educational Resources Information Center

Park, Ryoungsun; Kim, Jiseon; Chung, Hyewon; Dodd, Barbara G.

2017-01-01

The current study proposes novel methods to predict multistage testing (MST) performance without conducting simulations. This method, called MST test information, is based on analytic derivation of standard errors of ability estimates across theta levels. We compared standard errors derived analytically to the simulation results to demonstrate the…
Protocols for efficient simulations of long-time protein dynamics using coarse-grained CABS model.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2014-01-01

Coarse-grained (CG) modeling is a well-acknowledged simulation approach for getting insight into long-time scale protein folding events at reasonable computational cost. Depending on the design of a CG model, the simulation protocols vary from highly case-specific-requiring user-defined assumptions about the folding scenario-to more sophisticated blind prediction methods for which only a protein sequence is required. Here we describe the framework protocol for the simulations of long-term dynamics of globular proteins, with the use of the CABS CG protein model and sequence data. The simulations can start from a random or a selected (e.g., native) structure. The described protocol has been validated using experimental data for protein folding model systems-the prediction results agreed well with the experimental results.
Dynamic Simulation of Human Gait Model With Predictive Capability.

PubMed

Sun, Jinming; Wu, Shaoli; Voglewede, Philip A

2018-03-01

In this paper, it is proposed that the central nervous system (CNS) controls human gait using a predictive control approach in conjunction with classical feedback control instead of exclusive classical feedback control theory that controls based on past error. To validate this proposition, a dynamic model of human gait is developed using a novel predictive approach to investigate the principles of the CNS. The model developed includes two parts: a plant model that represents the dynamics of human gait and a controller that represents the CNS. The plant model is a seven-segment, six-joint model that has nine degrees-of-freedom (DOF). The plant model is validated using data collected from able-bodied human subjects. The proposed controller utilizes model predictive control (MPC). MPC uses an internal model to predict the output in advance, compare the predicted output to the reference, and optimize the control input so that the predicted error is minimal. To decrease the complexity of the model, two joints are controlled using a proportional-derivative (PD) controller. The developed predictive human gait model is validated by simulating able-bodied human gait. The simulation results show that the developed model is able to simulate the kinematic output close to experimental data.
A Stochastic Simulation Framework for the Prediction of Strategic Noise Mapping and Occupational Noise Exposure Using the Random Walk Approach

PubMed Central

Haron, Zaiton; Bakar, Suhaimi Abu; Dimon, Mohamad Ngasri

2015-01-01

Strategic noise mapping provides important information for noise impact assessment and noise abatement. However, producing reliable strategic noise mapping in a dynamic, complex working environment is difficult. This study proposes the implementation of the random walk approach as a new stochastic technique to simulate noise mapping and to predict the noise exposure level in a workplace. A stochastic simulation framework and software, namely RW-eNMS, were developed to facilitate the random walk approach in noise mapping prediction. This framework considers the randomness and complexity of machinery operation and noise emission levels. Also, it assesses the impact of noise on the workers and the surrounding environment. For data validation, three case studies were conducted to check the accuracy of the prediction data and to determine the efficiency and effectiveness of this approach. The results showed high accuracy of prediction results together with a majority of absolute differences of less than 2 dBA; also, the predicted noise doses were mostly in the range of measurement. Therefore, the random walk approach was effective in dealing with environmental noises. It could predict strategic noise mapping to facilitate noise monitoring and noise control in the workplaces. PMID:25875019
A terrain based simulation system to predict the interference caused by networks of spread spectrum systems

NASA Astrophysics Data System (ADS)

Hagen, William E.; Holtzman, Julian C.

The Army Terrain Integrated Interference Prediction System (ATIIPS), a CAD terrain based simulation tool for determining the degradation effects on a network on nonspread spectrum radios caused by a network of spread spectrum radios is presented. A brief overview of the program is given, with typical graphics displays shown. Typical results for both a link simulation of interference and for a network simulation, using a slow hopped FM/FSK spread spectrum interfering radio network on a narrow band FM/FSK fixed frequency digital radio are presented.
Prediction of helicopter simulator sickness

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

Horn, R.D.; Birdwell, J.D.; Allgood, G.O.

1990-01-01

Machine learning methods from artificial intelligence are used to identify information in sampled accelerometer signals and associative behavioral patterns which correlates pilot simulator sickness with helicopter simulator dynamics. These simulators are used to train pilots in fundamental procedures, tactics, and response to emergency conditions. Simulator sickness induced by these systems represents a risk factor to both the pilot and manufacturer. Simulator sickness symptoms are closely aligned with those of motion sickness. Previous studies have been performed by behavioral psychologists using information gathered with surveys and motor skills performance measures; however, the results are constrained by the limited information which ismore » accessible in this manner. In this work, accelerometers were installed in the simulator cab, enabling a complete record of flight dynamics and the pilot's control response as a function of time. Given the results of performance measures administered to detect simulator sickness symptoms, the problem was then to find functions of the recorded data which could be used to help predict the simulator sickness level and susceptibility. Methods based upon inductive inference were used, which yield decision trees whose leaves indicate the degree of simulator-induced sickness. The long-term goal is to develop a gauge'' which can provide an on-line prediction of simulator sickness level, given a pilot's associative behavioral patterns (learned expectations). This will allow informed decisions to be made on when to terminate a hop and provide an effective basis for determining training and flight restrictions placed upon the pilot after simulator use. 6 refs., 6 figs.« less
Simulation and prediction the impact of climate change into water resources in Bengawan Solo watershed based on CCAM (Conformal Cubic Atmospheric Model) data

NASA Astrophysics Data System (ADS)

Sipayung, Sinta B.; Nurlatifah, Amalia; Siswanto, Bambang

2018-05-01

Bengawan Solo Watershed is one of the largest watersheds in Indonesia. This watershed flows in many areas both in Central Java and East Java. Therefore, the water resources condition greatly affects many people. This research will be conducted on prediction of climate change effect on water resources condition in terms of rainfall conditions in Bengawan Solo River Basin. The goal of this research is to know and predict the climate change impact on water resources based on CCAM (Conformal Cubic Atmosphere Model) with downscaling baseline (historical) model data from 1949 to 2005 and RCP 4.5 from 2006 to 2069. The modeling data was validated with in-situ data (measurement data). To analyse the water availability condition in Bengawan Solo Watershed, the simulation of river flow and water balance condition were done in Bengawan Solo River. Simulation of river flow and water balance conditions were done with ArcSWAT model using climate data from CCAM, DEM SRTM 90 meter, soil type, and land use data. The results of this simulation indicate there is (i) The CCAM data itself after validation has a pretty good result when compared to the insitu data. Based on CCAM simulation results, it is predicted that in 2040-2069 rainfall in Bengawan Solo River Basin will decrease, to a maximum of only about 1 mm when compared to 1971-2000. (ii) The CCAM rainfall prediction itself shows that rainfall in Bengawan Solo River basin will decline until 2069 although the decline itself is not significant and tends to be negligible (rainfall is considered unchanged) (iii) Both in the DJF and JJA seasons, precipitation is predicted to decline as well despite the significant decline. (iv) The river flow simulation show that the water resources in Bengawan Solo River did not change significantly. This event occurred because the rainfall also did not change greatly and close to 0 mm/month.
Predictive simulation of bidirectional Glenn shunt using a hybrid blood vessel model.

PubMed

Li, Hao; Leow, Wee Kheng; Chiu, Ing-Sh

2009-01-01

This paper proposes a method for performing predictive simulation of cardiac surgery. It applies a hybrid approach to model the deformation of blood vessels. The hybrid blood vessel model consists of a reference Cosserat rod and a surface mesh. The reference Cosserat rod models the blood vessel's global bending, stretching, twisting and shearing in a physically correct manner, and the surface mesh models the surface details of the blood vessel. In this way, the deformation of blood vessels can be computed efficiently and accurately. Our predictive simulation system can produce complex surgical results given a small amount of user inputs. It allows the surgeon to easily explore various surgical options and evaluate them. Tests of the system using bidirectional Glenn shunt (BDG) as an application example show that the results produc by the system are similar to real surgical results.

Modeling Progressive Damage Using Local Displacement Discontinuities Within the FEAMAC Multiscale Modeling Framework

NASA Technical Reports Server (NTRS)

Ranatunga, Vipul; Bednarcyk, Brett A.; Arnold, Steven M.

2010-01-01

A method for performing progressive damage modeling in composite materials and structures based on continuum level interfacial displacement discontinuities is presented. The proposed method enables the exponential evolution of the interfacial compliance, resulting in unloading of the tractions at the interface after delamination or failure occurs. In this paper, the proposed continuum displacement discontinuity model has been used to simulate failure within both isotropic and orthotropic materials efficiently and to explore the possibility of predicting the crack path, therein. Simulation results obtained from Mode-I and Mode-II fracture compare the proposed approach with the cohesive element approach and Virtual Crack Closure Techniques (VCCT) available within the ABAQUS (ABAQUS, Inc.) finite element software. Furthermore, an eccentrically loaded 3-point bend test has been simulated with the displacement discontinuity model, and the resulting crack path prediction has been compared with a prediction based on the extended finite element model (XFEM) approach.
Prediction of ultrasonic pulse velocity for enhanced peat bricks using adaptive neuro-fuzzy methodology.

PubMed

Motamedi, Shervin; Roy, Chandrabhushan; Shamshirband, Shahaboddin; Hashim, Roslan; Petković, Dalibor; Song, Ki-Il

2015-08-01

Ultrasonic pulse velocity is affected by defects in material structure. This study applied soft computing techniques to predict the ultrasonic pulse velocity for various peats and cement content mixtures for several curing periods. First, this investigation constructed a process to simulate the ultrasonic pulse velocity with adaptive neuro-fuzzy inference system. Then, an ANFIS network with neurons was developed. The input and output layers consisted of four and one neurons, respectively. The four inputs were cement, peat, sand content (%) and curing period (days). The simulation results showed efficient performance of the proposed system. The ANFIS and experimental results were compared through the coefficient of determination and root-mean-square error. In conclusion, use of ANFIS network enhances prediction and generation of strength. The simulation results confirmed the effectiveness of the suggested strategies. Copyright © 2015 Elsevier B.V. All rights reserved.
Comparison of predictive estimates of high-latitude electrodynamics with observations of global-scale Birkeland currents

NASA Astrophysics Data System (ADS)

Anderson, Brian J.; Korth, Haje; Welling, Daniel T.; Merkin, Viacheslav G.; Wiltberger, Michael J.; Raeder, Joachim; Barnes, Robin J.; Waters, Colin L.; Pulkkinen, Antti A.; Rastaetter, Lutz

2017-02-01

Two of the geomagnetic storms for the Space Weather Prediction Center Geospace Environment Modeling challenge occurred after data were first acquired by the Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE). We compare Birkeland currents from AMPERE with predictions from four models for the 4-5 April 2010 and 5-6 August 2011 storms. The four models are the Weimer (2005b) field-aligned current statistical model, the Lyon-Fedder-Mobarry magnetohydrodynamic (MHD) simulation, the Open Global Geospace Circulation Model MHD simulation, and the Space Weather Modeling Framework MHD simulation. The MHD simulations were run as described in Pulkkinen et al. (2013) and the results obtained from the Community Coordinated Modeling Center. The total radial Birkeland current, ITotal, and the distribution of radial current density, Jr, for all models are compared with AMPERE results. While the total currents are well correlated, the quantitative agreement varies considerably. The Jr distributions reveal discrepancies between the models and observations related to the latitude distribution, morphologies, and lack of nightside current systems in the models. The results motivate enhancing the simulations first by increasing the simulation resolution and then by examining the relative merits of implementing more sophisticated ionospheric conductance models, including ionospheric outflows or other omitted physical processes. Some aspects of the system, including substorm timing and location, may remain challenging to simulate, implying a continuing need for real-time specification.
Injection-Molded Long-Fiber Thermoplastic Composites: From Process Modeling to Prediction of Mechanical Properties

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

Nguyen, Ba Nghiep; Kunc, Vlastimil; Jin, Xiaoshi

2013-12-18

This article illustrates the predictive capabilities for long-fiber thermoplastic (LFT) composites that first simulate the injection molding of LFT structures by Autodesk® Simulation Moldflow® Insight (ASMI) to accurately predict fiber orientation and length distributions in these structures. After validating fiber orientation and length predictions against the experimental data, the predicted results are used by ASMI to compute distributions of elastic properties in the molded structures. In addition, local stress-strain responses and damage accumulation under tensile loading are predicted by an elastic-plastic damage model of EMTA-NLA, a nonlinear analysis tool implemented in ABAQUS® via user-subroutines using an incremental Eshelby-Mori-Tanaka approach. Predictedmore » stress-strain responses up to failure and damage accumulations are compared to the experimental results to validate the model.« less
The Effect of a Guide Field on Local Energy Conversion During Asymmetric Magnetic Reconnection: Particle-in-Cell Simulations

NASA Astrophysics Data System (ADS)

Cassak, P. A.; Genestreti, K. J.; Burch, J. L.; Phan, T.-D.; Shay, M. A.; Swisdak, M.; Drake, J. F.; Price, L.; Eriksson, S.; Ergun, R. E.; Anderson, B. J.; Merkin, V. G.; Komar, C. M.

2017-11-01

We use theory and simulations to study how the out-of-plane (guide) magnetic field strength modifies the location where the energy conversion rate between the electric field and the plasma is appreciable during asymmetric magnetic reconnection, motivated by observations (Genestreti et al., 2017). For weak guide fields, energy conversion is maximum on the magnetospheric side of the X line, midway between the X line and electron stagnation point. As the guide field increases, the electron stagnation point gets closer to the X line, and energy conversion occurs closer to the electron stagnation point. We motivate one possible nonrigorous approach to extend the theory of the stagnation point location to include a guide field. The predictions are compared to two-dimensional particle-in-cell (PIC) simulations with vastly different guide fields. The simulations have upstream parameters corresponding to three events observed with Magnetospheric Multiscale (MMS). The predictions agree reasonably well with the simulation results, capturing trends with the guide field. The theory correctly predicts that the X line and stagnation points approach each other as the guide field increases. The results are compared to MMS observations, Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) observations of each event, and a global resistive-magnetohydrodynamics simulation of the 16 October 2015 event. The PIC simulation results agree well with the global observations and simulation but differ in the strong electric fields and energy conversion rates found in MMS observations. The observational, theoretical, and numerical results suggest that the strong electric fields observed by MMS do not represent a steady global reconnection rate.
Measurement with microscopic MRI and simulation of flow in different aneurysm models.

PubMed

Edelhoff, Daniel; Walczak, Lars; Frank, Frauke; Heil, Marvin; Schmitz, Inge; Weichert, Frank; Suter, Dieter

2015-10-01

The impact and the development of aneurysms depend to a significant degree on the exchange of liquid between the regular vessel and the pathological extension. A better understanding of this process will lead to improved prediction capabilities. The aim of the current study was to investigate fluid-exchange in aneurysm models of different complexities by combining microscopic magnetic resonance measurements with numerical simulations. In order to evaluate the accuracy and applicability of these methods, the fluid-exchange process between the unaltered vessel lumen and the aneurysm phantoms was analyzed quantitatively using high spatial resolution. Magnetic resonance flow imaging was used to visualize fluid-exchange in two different models produced with a 3D printer. One model of an aneurysm was based on histological findings. The flow distribution in the different models was measured on a microscopic scale using time of flight magnetic resonance imaging. The whole experiment was simulated using fast graphics processing unit-based numerical simulations. The obtained simulation results were compared qualitatively and quantitatively with the magnetic resonance imaging measurements, taking into account flow and spin-lattice relaxation. The results of both presented methods compared well for the used aneurysm models and the chosen flow distributions. The results from the fluid-exchange analysis showed comparable characteristics concerning measurement and simulation. Similar symmetry behavior was observed. Based on these results, the amount of fluid-exchange was calculated. Depending on the geometry of the models, 7% to 45% of the liquid was exchanged per second. The result of the numerical simulations coincides well with the experimentally determined velocity field. The rate of fluid-exchange between vessel and aneurysm was well-predicted. Hence, the results obtained by simulation could be validated by the experiment. The observed deviations can be caused by the noise in the measurement and by the limited resolution of the simulation. The resulting differences are small enough to allow reliable predictions of the flow distribution in vessels with stents and for pulsed blood flow.
Large eddy simulation in a rotary blood pump: Viscous shear stress computation and comparison with unsteady Reynolds-averaged Navier-Stokes simulation.

PubMed

Torner, Benjamin; Konnigk, Lucas; Hallier, Sebastian; Kumar, Jitendra; Witte, Matthias; Wurm, Frank-Hendrik

2018-06-01

Numerical flow analysis (computational fluid dynamics) in combination with the prediction of blood damage is an important procedure to investigate the hemocompatibility of a blood pump, since blood trauma due to shear stresses remains a problem in these devices. Today, the numerical damage prediction is conducted using unsteady Reynolds-averaged Navier-Stokes simulations. Investigations with large eddy simulations are rarely being performed for blood pumps. Hence, the aim of the study is to examine the viscous shear stresses of a large eddy simulation in a blood pump and compare the results with an unsteady Reynolds-averaged Navier-Stokes simulation. The simulations were carried out at two operation points of a blood pump. The flow was simulated on a 100M element mesh for the large eddy simulation and a 20M element mesh for the unsteady Reynolds-averaged Navier-Stokes simulation. As a first step, the large eddy simulation was verified by analyzing internal dissipative losses within the pump. Then, the pump characteristics and mean and turbulent viscous shear stresses were compared between the two simulation methods. The verification showed that the large eddy simulation is able to reproduce the significant portion of dissipative losses, which is a global indication that the equivalent viscous shear stresses are adequately resolved. The comparison with the unsteady Reynolds-averaged Navier-Stokes simulation revealed that the hydraulic parameters were in agreement, but differences for the shear stresses were found. The results show the potential of the large eddy simulation as a high-quality comparative case to check the suitability of a chosen Reynolds-averaged Navier-Stokes setup and turbulence model. Furthermore, the results lead to suggest that large eddy simulations are superior to unsteady Reynolds-averaged Navier-Stokes simulations when instantaneous stresses are applied for the blood damage prediction.
Simulations of the modified gap experiment

NASA Astrophysics Data System (ADS)

Sutherland, Gerrit T.; Benjamin, Richard; Kooker, Douglas

2017-01-01

Modified gap experiment (test) hydrocode simulations predict the trends seen in experimental excess free surface velocity versus input pressure curves for explosives with both large and modest failure diameters. Simulations were conducted for explosive "A", an explosive with a large failure diameter, and for cast TNT, which has a modest failure diameter. Using the best available reactive rate models, the simulations predicted sustained ignition thresholds similar to experiment. This is a threshold where detonation is likely given a long enough run distance. For input pressures greater than the sustained ignition threshold pressure, the simulations predicted too little velocity for explosive "A" and too much velocity for TNT. It was found that a better comparison of experiment and simulation requires additional experimental data for both explosives. It was observed that the choice of reactive rate model for cast TNT can lead to large differences in the predicted modified gap experiment result. The cause of the difference is that the same data was not used to parameterize both models; one set of data was more shock reactive than the other.
SWMF Global Magnetosphere Simulations of January 2005: Geomagnetic Indices and Cross-Polar Cap Potential

DOE PAGES

Haiducek, John D.; Welling, Daniel T.; Ganushkina, Natalia Y.; ...

2017-10-30

We simulated the entire month of January, 2005 using the Space Weather Modeling Framework (SWMF) with observed solar wind data as input. We conducted this simulation with and without an inner magnetosphere model, and tested two different grid resolutions. We evaluated the model's accuracy in predicting Kp, Sym-H, AL, and cross polar cap potential (CPCP). We find that the model does an excellent job of predicting the Sym-H index, with an RMSE of 17-18 nT. Kp is predicted well during storm-time conditions, but over-predicted during quiet times by a margin of 1 to 1.7 Kp units. AL is predicted reasonablymore » well on average, with an RMSE of 230-270 nT. However, the model reaches the largest negative AL values significantly less often than the observations. The model tended to over-predict CPCP, with RMSE values on the order of 46-48 kV. We found the results to be insensitive to grid resoution, with the exception of the rate of occurrence for strongly negative AL values. As a result, the use of the inner magnetosphere component, however, affected results significantly, with all quantities except CPCP improved notably when the inner magnetosphere model was on.« less
SWMF Global Magnetosphere Simulations of January 2005: Geomagnetic Indices and Cross-Polar Cap Potential

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

Haiducek, John D.; Welling, Daniel T.; Ganushkina, Natalia Y.

We simulated the entire month of January, 2005 using the Space Weather Modeling Framework (SWMF) with observed solar wind data as input. We conducted this simulation with and without an inner magnetosphere model, and tested two different grid resolutions. We evaluated the model's accuracy in predicting Kp, Sym-H, AL, and cross polar cap potential (CPCP). We find that the model does an excellent job of predicting the Sym-H index, with an RMSE of 17-18 nT. Kp is predicted well during storm-time conditions, but over-predicted during quiet times by a margin of 1 to 1.7 Kp units. AL is predicted reasonablymore » well on average, with an RMSE of 230-270 nT. However, the model reaches the largest negative AL values significantly less often than the observations. The model tended to over-predict CPCP, with RMSE values on the order of 46-48 kV. We found the results to be insensitive to grid resoution, with the exception of the rate of occurrence for strongly negative AL values. As a result, the use of the inner magnetosphere component, however, affected results significantly, with all quantities except CPCP improved notably when the inner magnetosphere model was on.« less
A Modified Isotropic-Kinematic Hardening Model to Predict the Defects in Tube Hydroforming Process

NASA Astrophysics Data System (ADS)

Jin, Kai; Guo, Qun; Tao, Jie; Guo, Xun-zhong

2017-11-01

Numerical simulations of tube hydroforming process of hollow crankshafts were conducted by using finite element analysis method. Moreover, the modified model involving the integration of isotropic-kinematic hardening model with ductile criteria model was used to more accurately optimize the process parameters such as internal pressure, feed distance and friction coefficient. Subsequently, hydroforming experiments were performed based on the simulation results. The comparison between experimental and simulation results indicated that the prediction of tube deformation, crack and wrinkle was quite accurate for the tube hydroforming process. Finally, hollow crankshafts with high thickness uniformity were obtained and the thickness distribution between numerical and experimental results was well consistent.
Simulation and experimental comparison of the thermo-mechanical history and 3D microstructure evolution of 304L stainless steel tubes manufactured using LENS

NASA Astrophysics Data System (ADS)

Johnson, Kyle L.; Rodgers, Theron M.; Underwood, Olivia D.; Madison, Jonathan D.; Ford, Kurtis R.; Whetten, Shaun R.; Dagel, Daryl J.; Bishop, Joseph E.

2018-05-01

Additive manufacturing enables the production of previously unachievable designs in conjunction with time and cost savings. However, spatially and temporally fluctuating thermal histories can lead to residual stress states and microstructural variations that challenge conventional assumptions used to predict part performance. Numerical simulations offer a viable way to explore the root causes of these characteristics, and can provide insight into methods of controlling them. Here, the thermal history of a 304L stainless steel cylinder produced using the Laser Engineered Net Shape process is simulated using finite element analysis (FEA). The resultant thermal history is coupled to both a solid mechanics FEA simulation to predict residual stress and a kinetic Monte Carlo model to predict the three-dimensional grain structure evolution. Experimental EBSD measurements of grain structure and in-process infrared thermal data are compared to the predictions.
Simulation and experimental comparison of the thermo-mechanical history and 3D microstructure evolution of 304L stainless steel tubes manufactured using LENS

NASA Astrophysics Data System (ADS)

Johnson, Kyle L.; Rodgers, Theron M.; Underwood, Olivia D.; Madison, Jonathan D.; Ford, Kurtis R.; Whetten, Shaun R.; Dagel, Daryl J.; Bishop, Joseph E.

2017-12-01

Additive manufacturing enables the production of previously unachievable designs in conjunction with time and cost savings. However, spatially and temporally fluctuating thermal histories can lead to residual stress states and microstructural variations that challenge conventional assumptions used to predict part performance. Numerical simulations offer a viable way to explore the root causes of these characteristics, and can provide insight into methods of controlling them. Here, the thermal history of a 304L stainless steel cylinder produced using the Laser Engineered Net Shape process is simulated using finite element analysis (FEA). The resultant thermal history is coupled to both a solid mechanics FEA simulation to predict residual stress and a kinetic Monte Carlo model to predict the three-dimensional grain structure evolution. Experimental EBSD measurements of grain structure and in-process infrared thermal data are compared to the predictions.
VLP Simulation: An Interactive Simple Virtual Model to Encourage Geoscience Skill about Volcano

NASA Astrophysics Data System (ADS)

Hariyono, E.; Liliasari; Tjasyono, B.; Rosdiana, D.

2017-09-01

The purpose of this study was to describe physics students predicting skills after following the geoscience learning using VLP (Volcano Learning Project) simulation. This research was conducted to 24 physics students at one of the state university in East Java-Indonesia. The method used is the descriptive analysis based on students’ answers related to predicting skills about volcanic activity. The results showed that the learning by using VLP simulation was very potential to develop physics students predicting skills. Students were able to explain logically about volcanic activity and they have been able to predict the potential eruption that will occur based on the real data visualization. It can be concluded that the VLP simulation is very suitable for physics student requirements in developing geosciences skill and recommended as an alternative media to educate the society in an understanding of volcanic phenomena.
Field scale test of multi-dimensional flow and morphodynamic simulations used for restoration design analysis

USGS Publications Warehouse

McDonald, Richard R.; Nelson, Jonathan M.; Fosness, Ryan L.; Nelson, Peter O.; Constantinescu, George; Garcia, Marcelo H.; Hanes, Dan

2016-01-01

Two- and three-dimensional morphodynamic simulations are becoming common in studies of channel form and process. The performance of these simulations are often validated against measurements from laboratory studies. Collecting channel change information in natural settings for model validation is difficult because it can be expensive and under most channel forming flows the resulting channel change is generally small. Several channel restoration projects designed in part to armor large meanders with several large spurs constructed of wooden piles on the Kootenai River, ID, have resulted in rapid bed elevation change following construction. Monitoring of these restoration projects includes post- restoration (as-built) Digital Elevation Models (DEMs) as well as additional channel surveys following high channel forming flows post-construction. The resulting sequence of measured bathymetry provides excellent validation data for morphodynamic simulations at the reach scale of a real river. In this paper we test the performance a quasi-three-dimensional morphodynamic simulation against the measured elevation change. The resulting simulations predict the pattern of channel change reasonably well but many of the details such as the maximum scour are under predicted.
Expanding Regional Airport Usage to Accommodate Increased Air Traffic Demand

NASA Technical Reports Server (NTRS)

Russell, Carl R.

2009-01-01

Small regional airports present an underutilized source of capacity in the national air transportation system. This study sought to determine whether a 50 percent increase in national operations could be achieved by limiting demand growth at large hub airports and instead growing traffic levels at the surrounding regional airports. This demand scenario for future air traffic in the United States was generated and used as input to a 24-hour simulation of the national airspace system. Results of the demand generation process and metrics predicting the simulation results are presented, in addition to the actual simulation results. The demand generation process showed that sufficient runway capacity exists at regional airports to offload a significant portion of traffic from hub airports. Predictive metrics forecast a large reduction of delays at most major airports when demand is shifted. The simulation results then show that offloading hub traffic can significantly reduce nationwide delays.
Supersonic Flight Dynamics Test 1 - Post-Flight Assessment of Simulation Performance

NASA Technical Reports Server (NTRS)

Dutta, Soumyo; Bowes, Angela L.; Striepe, Scott A.; Davis, Jody L.; Queen, Eric M.; Blood, Eric M.; Ivanov, Mark C.

2015-01-01

NASA's Low Density Supersonic Decelerator (LDSD) project conducted its first Supersonic Flight Dynamics Test (SFDT-1) on June 28, 2014. Program to Optimize Simulated Trajectories II (POST2) was one of the flight dynamics codes used to simulate and predict the flight performance and Monte Carlo analysis was used to characterize the potential flight conditions experienced by the test vehicle. This paper compares the simulation predictions with the reconstructed trajectory of SFDT-1. Additionally, off-nominal conditions seen during flight are modeled in post-flight simulations to find the primary contributors that reconcile the simulation with flight data. The results of these analyses are beneficial for the pre-flight simulation and targeting of the follow-on SFDT flights currently scheduled for summer 2015.
Modeling the Impact of Baryons on Subhalo Populations with Machine Learning

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

Nadler, Ethan O.; Mao, Yao -Yuan; Wechsler, Risa H.

Here, we identify subhalos in dark matter–only (DMO) zoom-in simulations that are likely to be disrupted due to baryonic effects by using a random forest classifier trained on two hydrodynamic simulations of Milky Way (MW)–mass host halos from the Latte suite of the Feedback in Realistic Environments (FIRE) project. We train our classifier using five properties of each disrupted and surviving subhalo: pericentric distance and scale factor at first pericentric passage after accretion and scale factor, virial mass, and maximum circular velocity at accretion. Our five-property classifier identifies disrupted subhalos in the FIRE simulations with an 85% out-of-bag classification score.more » We predict surviving subhalo populations in DMO simulations of the FIRE host halos, finding excellent agreement with the hydrodynamic results; in particular, our classifier outperforms DMO zoom-in simulations that include the gravitational potential of the central galactic disk in each hydrodynamic simulation, indicating that it captures both the dynamical effects of a central disk and additional baryonic physics. We also predict surviving subhalo populations for a suite of DMO zoom-in simulations of MW-mass host halos, finding that baryons impact each system consistently and that the predicted amount of subhalo disruption is larger than the host-to-host scatter among the subhalo populations. Although the small size and specific baryonic physics prescription of our training set limits the generality of our results, our work suggests that machine-learning classification algorithms trained on hydrodynamic zoom-in simulations can efficiently predict realistic subhalo populations.« less
Modeling the Impact of Baryons on Subhalo Populations with Machine Learning

DOE PAGES

Nadler, Ethan O.; Mao, Yao -Yuan; Wechsler, Risa H.; ...

2018-06-01

Here, we identify subhalos in dark matter–only (DMO) zoom-in simulations that are likely to be disrupted due to baryonic effects by using a random forest classifier trained on two hydrodynamic simulations of Milky Way (MW)–mass host halos from the Latte suite of the Feedback in Realistic Environments (FIRE) project. We train our classifier using five properties of each disrupted and surviving subhalo: pericentric distance and scale factor at first pericentric passage after accretion and scale factor, virial mass, and maximum circular velocity at accretion. Our five-property classifier identifies disrupted subhalos in the FIRE simulations with an 85% out-of-bag classification score.more » We predict surviving subhalo populations in DMO simulations of the FIRE host halos, finding excellent agreement with the hydrodynamic results; in particular, our classifier outperforms DMO zoom-in simulations that include the gravitational potential of the central galactic disk in each hydrodynamic simulation, indicating that it captures both the dynamical effects of a central disk and additional baryonic physics. We also predict surviving subhalo populations for a suite of DMO zoom-in simulations of MW-mass host halos, finding that baryons impact each system consistently and that the predicted amount of subhalo disruption is larger than the host-to-host scatter among the subhalo populations. Although the small size and specific baryonic physics prescription of our training set limits the generality of our results, our work suggests that machine-learning classification algorithms trained on hydrodynamic zoom-in simulations can efficiently predict realistic subhalo populations.« less
Predicting internal lumber grade from log surface knots: actual and simulated results.

Treesearch

Christine Todoroki; Robert A. Monserud; Dean L. Parry

2005-01-01

The purpose of this study was threefold: 1) compare actual with simulated lumber yields; 2) examine the effect of measurement errors associated with knot angles and morphology. on lumber grade; and 3) investigate methods for predicting lumber quality within unsawn logs from surface knots. Twenty-eight Douglas-fir (Pseudotsuga menziesii(Mii irb.)...

Prediction of laser cutting heat affected zone by extreme learning machine

NASA Astrophysics Data System (ADS)

Anicic, Obrad; Jović, Srđan; Skrijelj, Hivzo; Nedić, Bogdan

2017-01-01

Heat affected zone (HAZ) of the laser cutting process may be developed based on combination of different factors. In this investigation the HAZ forecasting, based on the different laser cutting parameters, was analyzed. The main goal was to predict the HAZ according to three inputs. The purpose of this research was to develop and apply the Extreme Learning Machine (ELM) to predict the HAZ. The ELM results were compared with genetic programming (GP) and artificial neural network (ANN). The reliability of the computational models were accessed based on simulation results and by using several statistical indicators. Based upon simulation results, it was demonstrated that ELM can be utilized effectively in applications of HAZ forecasting.
Investigation of blast-induced traumatic brain injury

PubMed Central

Ludwigsen, John S.; Ford, Corey C.

2014-01-01

Objective Many troops deployed in Iraq and Afghanistan have sustained blast-related, closed-head injuries from being within non-lethal distance of detonated explosive devices. Little is known, however, about the mechanisms associated with blast exposure that give rise to traumatic brain injury (TBI). This study attempts to identify the precise conditions of focused stress wave energy within the brain, resulting from blast exposure, which will correlate with a threshold for persistent brain injury. Methods This study developed and validated a set of modelling tools to simulate blast loading to the human head. Using these tools, the blast-induced, early-time intracranial wave motions that lead to focal brain damage were simulated. Results The simulations predict the deposition of three distinct wave energy components, two of which can be related to injury-inducing mechanisms, namely cavitation and shear. Furthermore, the results suggest that the spatial distributions of these damaging energy components are independent of blast direction. Conclusions The predictions reported herein will simplify efforts to correlate simulation predictions with clinical measures of TBI and aid in the development of protective headwear. PMID:24766453
Prediction of EPR Spectra of Lyotropic Liquid Crystals using a Combination of Molecular Dynamics Simulations and the Model-Free Approach.

PubMed

Prior, Christopher; Oganesyan, Vasily S

2017-09-21

We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of the motional electron paramagnetic resonance (EPR) spectra of lyotropic liquid crystals in different aggregation states doped with a paramagnetic spin probe. The purpose of this study is twofold. First, given that EPR spectra are highly sensitive to the motions and order of the spin probes doped within lyotropic aggregates, simulation of EPR line shapes from the results of MD modelling provides an ultimate test bed for the force fields currently employed to model such systems. Second, the EPR line shapes are simulated using the motional parameters extracted from MD trajectories using the Model-Free (MF) approach. Thus a combined MD-EPR methodology allowed us to test directly the validity of the application of the MF approach to systems with multi-component molecular motions. All-atom MD simulations using the General AMBER Force Field (GAFF) have been performed on sodium dodecyl sulfate (SDS) and dodecyltrimethylammonium chloride (DTAC) liquid crystals. The resulting MD trajectories were used to predict and interpret the EPR spectra of pre-micellar, micellar, rod and lamellar aggregates. The predicted EPR spectra demonstrate good agreement with most of experimental line shapes thus confirming the validity of both the force fields employed and the MF approach for the studied systems. At the same time simulation results confirm that GAFF tends to overestimate the packing and the order of the carbonyl chains of the surfactant molecules. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Evaluation of protein-ligand affinity prediction using steered molecular dynamics simulations.

PubMed

Okimoto, Noriaki; Suenaga, Atsushi; Taiji, Makoto

2017-11-01

In computational drug design, ranking a series of compound analogs in a manner that is consistent with experimental affinities remains a challenge. In this study, we evaluated the prediction of protein-ligand binding affinities using steered molecular dynamics simulations. First, we investigated the appropriate conditions for accurate predictions in these simulations. A conic harmonic restraint was applied to the system for efficient sampling of work values on the ligand unbinding pathway. We found that pulling velocity significantly influenced affinity predictions, but that the number of collectable trajectories was less influential. We identified the appropriate pulling velocity and collectable trajectories for binding affinity predictions as 1.25 Å/ns and 100, respectively, and these parameters were used to evaluate three target proteins (FK506 binding protein, trypsin, and cyclin-dependent kinase 2). For these proteins using our parameters, the accuracy of affinity prediction was higher and more stable when Jarzynski's equality was employed compared with the second-order cumulant expansion equation of Jarzynski's equality. Our results showed that steered molecular dynamics simulations are effective for predicting the rank order of ligands; thus, they are a potential tool for compound selection in hit-to-lead and lead optimization processes.
Taxi Time Prediction at Charlotte Airport Using Fast-Time Simulation and Machine Learning Techniques

NASA Technical Reports Server (NTRS)

Lee, Hanbong

2016-01-01

Accurate taxi time prediction is required for enabling efficient runway scheduling that can increase runway throughput and reduce taxi times and fuel consumptions on the airport surface. Currently NASA and American Airlines are jointly developing a decision-support tool called Spot and Runway Departure Advisor (SARDA) that assists airport ramp controllers to make gate pushback decisions and improve the overall efficiency of airport surface traffic. In this presentation, we propose to use Linear Optimized Sequencing (LINOS), a discrete-event fast-time simulation tool, to predict taxi times and provide the estimates to the runway scheduler in real-time airport operations. To assess its prediction accuracy, we also introduce a data-driven analytical method using machine learning techniques. These two taxi time prediction methods are evaluated with actual taxi time data obtained from the SARDA human-in-the-loop (HITL) simulation for Charlotte Douglas International Airport (CLT) using various performance measurement metrics. Based on the taxi time prediction results, we also discuss how the prediction accuracy can be affected by the operational complexity at this airport and how we can improve the fast time simulation model before implementing it with an airport scheduling algorithm in a real-time environment.
Profile control simulations and experiments on TCV: a controller test environment and results using a model-based predictive controller

NASA Astrophysics Data System (ADS)

Maljaars, E.; Felici, F.; Blanken, T. C.; Galperti, C.; Sauter, O.; de Baar, M. R.; Carpanese, F.; Goodman, T. P.; Kim, D.; Kim, S. H.; Kong, M.; Mavkov, B.; Merle, A.; Moret, J. M.; Nouailletas, R.; Scheffer, M.; Teplukhina, A. A.; Vu, N. M. T.; The EUROfusion MST1-team; The TCV-team

2017-12-01

The successful performance of a model predictive profile controller is demonstrated in simulations and experiments on the TCV tokamak, employing a profile controller test environment. Stable high-performance tokamak operation in hybrid and advanced plasma scenarios requires control over the safety factor profile (q-profile) and kinetic plasma parameters such as the plasma beta. This demands to establish reliable profile control routines in presently operational tokamaks. We present a model predictive profile controller that controls the q-profile and plasma beta using power requests to two clusters of gyrotrons and the plasma current request. The performance of the controller is analyzed in both simulation and TCV L-mode discharges where successful tracking of the estimated inverse q-profile as well as plasma beta is demonstrated under uncertain plasma conditions and the presence of disturbances. The controller exploits the knowledge of the time-varying actuator limits in the actuator input calculation itself such that fast transitions between targets are achieved without overshoot. A software environment is employed to prepare and test this and three other profile controllers in parallel in simulations and experiments on TCV. This set of tools includes the rapid plasma transport simulator RAPTOR and various algorithms to reconstruct the plasma equilibrium and plasma profiles by merging the available measurements with model-based predictions. In this work the estimated q-profile is merely based on RAPTOR model predictions due to the absence of internal current density measurements in TCV. These results encourage to further exploit model predictive profile control in experiments on TCV and other (future) tokamaks.
Simulation of Changes in the Near-Surface Soil Freeze/Thaw Cycle Using CLM4.5 With Four Atmospheric Forcing Data Sets

NASA Astrophysics Data System (ADS)

Guo, Donglin; Wang, Aihui; Li, Duo; Hua, Wei

2018-03-01

Change in the near-surface soil freeze/thaw cycle is critical for assessments of hydrological activity, ecosystems, and climate change. Previous studies investigated the near-surface soil freeze/thaw cycle change mostly based on in situ observations and satellite monitoring. Here numerical simulation method is tested to estimate the long-term change in the near-surface soil freeze/thaw cycle in response to recent climate warming for its application to predictions. Four simulations are performed at 0.5° × 0.5° resolution from 1979 to 2009 using the Community Land Model version 4.5, each driven by one of the four atmospheric forcing data sets (i.e., one default Climate Research Unit-National Centers for Environmental Prediction [CRUNCEP] and three newly developed Modern Era Retrospective-Analysis for Research and Applications, Climate Forecast System Reanalysis, and European Centre for Medium-Range Weather Forecasts Reanalysis Interim). The observations from 299 weather stations in both Russia and China are employed to validate the simulated results. The results show that all simulations reasonably reproduce the observed variations in the ground temperature, the freeze start and end dates, and the freeze duration (the correlation coefficients range from 0.47 to 0.99, and the Nash-Sutcliffe efficiencies range from 0.19 to 0.98). Part of the simulations also exactly simulate the trends of the ground temperature, the freeze start and end dates, and the freeze duration. Of the four simulations, the results from the simulation using the CRUNCEP data set show the best overall agreement with the in situ observations, indicating that the CRUNCEP data set could be preferentially considered as the basic atmospheric forcing data set for future prediction. The simulated area-averaged annual freeze duration shortened by 8.03 days on average from 1979 to 2009, with an uncertainty (one standard deviation) of 0.67 days caused by the different atmospheric forcing data sets. These results address the performance of numerical model in simulating the long-term changes in the near-surface soil freeze/thaw cycle and the role of different atmospheric forcing data sets in the simulation, which are useful for the prediction of future freeze/thaw dynamics.
Three-Dimensional Unsteady Simulation of a Modern High Pressure Turbine Stage Using Phase Lag Periodicity: Analysis of Flow and Heat Transfer

NASA Technical Reports Server (NTRS)

Shyam, Vikram; Ameri, Ali; Luk, Daniel F.; Chen, Jen-Ping

2010-01-01

Unsteady three-dimensional RANS simulations have been performed on a highly loaded transonic turbine stage and results are compared to steady calculations as well as experiment. A low Reynolds number k- turbulence model is employed to provide closure for the RANS system. A phase-lag boundary condition is used in the periodic direction. This allows the unsteady simulation to be performed by using only one blade from each of the two rows. The objective of this paper is to study the effect of unsteadiness on rotor heat transfer and to glean any insight into unsteady flow physics. The role of the stator wake passing on the pressure distribution at the leading edge is also studied. The simulated heat transfer and pressure results agreed favorably with experiment. The time-averaged heat transfer predicted by the unsteady simulation is higher than the heat transfer predicted by the steady simulation everywhere except at the leading edge. The shock structure formed due to stator-rotor interaction was analyzed. Heat transfer and pressure at the hub and casing were also studied. Thermal segregation was observed that leads to the heat transfer patterns predicted by steady and unsteady simulations to be different.
Direct simulation for the instability and breakup of laminar liquid jets

NASA Technical Reports Server (NTRS)

Chuech, S. G.; Przekwas, A. J.; Yang, H. Q.; Gross, K. W.

1990-01-01

A direct numerical simulation method is described for predicting the deformation of laminar liquid jets. In the present nonlinear direct simulation, the convective term, which has been discarded in past linear analyses by Rayleigh and others, is included in the hydrodynamic equations. It is shown that only by maintaining full complexity of the nonlinear surface tension term accurate drop formation can be predicted. The continuity and momentum equations in the transient form are integrated on an adaptive grid, conforming the jet and surface wave shape. The equations, which are parabolic in time and elliptic in space, are solved by a TVD scheme with characteristic flux splitting. The results of the present work are discussed and compared with available measurements and other analyses. The comparison shows that among the predictions, the current 1-D direct simulation results agree best with the experimental data. Furthermore, the computer time requirements are much (an order of magnitude) smaller than those of previously reported multidimensional analyses.
Direct simulation for the instability and breakup of laminar liquid jets

NASA Astrophysics Data System (ADS)

Chuech, S. G.; Przekwas, A. J.; Yang, H. Q.; Gross, K. W.

1990-07-01

A direct numerical simulation method is described for predicting the deformation of laminar liquid jets. In the present nonlinear direct simulation, the convective term, which has been discarded in past linear analyses by Rayleigh and others, is included in the hydrodynamic equations. It is shown that only by maintaining full complexity of the nonlinear surface tension term accurate drop formation can be predicted. The continuity and momentum equations in the transient form are integrated on an adaptive grid, conforming the jet and surface wave shape. The equations, which are parabolic in time and elliptic in space, are solved by a TVD scheme with characteristic flux splitting. The results of the present work are discussed and compared with available measurements and other analyses. The comparison shows that among the predictions, the current 1-D direct simulation results agree best with the experimental data. Furthermore, the computer time requirements are much (an order of magnitude) smaller than those of previously reported multidimensional analyses.
Development of metamodels for predicting aerosol dispersion in ventilated spaces

NASA Astrophysics Data System (ADS)

Hoque, Shamia; Farouk, Bakhtier; Haas, Charles N.

2011-04-01

Artificial neural network (ANN) based metamodels were developed to describe the relationship between the design variables and their effects on the dispersion of aerosols in a ventilated space. A Hammersley sequence sampling (HSS) technique was employed to efficiently explore the multi-parameter design space and to build numerical simulation scenarios. A detailed computational fluid dynamics (CFD) model was applied to simulate these scenarios. The results derived from the CFD simulations were used to train and test the metamodels. Feed forward ANN's were developed to map the relationship between the inputs and the outputs. The predictive ability of the neural network based metamodels was compared to linear and quadratic metamodels also derived from the same CFD simulation results. The ANN based metamodel performed well in predicting the independent data sets including data generated at the boundaries. Sensitivity analysis showed that particle tracking time to residence time and the location of input and output with relation to the height of the room had more impact than the other dimensionless groups on particle behavior.
A Probabilistic Model of Meter Perception: Simulating Enculturation.

PubMed

van der Weij, Bastiaan; Pearce, Marcus T; Honing, Henkjan

2017-01-01

Enculturation is known to shape the perception of meter in music but this is not explicitly accounted for by current cognitive models of meter perception. We hypothesize that the induction of meter is a result of predictive coding: interpreting onsets in a rhythm relative to a periodic meter facilitates prediction of future onsets. Such prediction, we hypothesize, is based on previous exposure to rhythms. As such, predictive coding provides a possible explanation for the way meter perception is shaped by the cultural environment. Based on this hypothesis, we present a probabilistic model of meter perception that uses statistical properties of the relation between rhythm and meter to infer meter from quantized rhythms. We show that our model can successfully predict annotated time signatures from quantized rhythmic patterns derived from folk melodies. Furthermore, we show that by inferring meter, our model improves prediction of the onsets of future events compared to a similar probabilistic model that does not infer meter. Finally, as a proof of concept, we demonstrate how our model can be used in a simulation of enculturation. From the results of this simulation, we derive a class of rhythms that are likely to be interpreted differently by enculturated listeners with different histories of exposure to rhythms.
Thermal stability of mullite RMn₂O₅ (R = Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study.

PubMed

Li, Chenzhe; Thampy, Sampreetha; Zheng, Yongping; Kweun, Joshua M; Ren, Yixin; Chan, Julia Y; Kim, Hanchul; Cho, Maenghyo; Kim, Yoon Young; Hsu, Julia W P; Cho, Kyeongjae

2016-03-31

Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are vital for understanding performance of advanced materials. In this work, we have investigated the thermal stability of mullite RMn2O5 (R = Bi, Pr, Sm, or Gd) structures by constructing temperature phase diagrams using an efficient mixed generalized gradient approximation (GGA) and the GGA + U method. Simulation predicted stability regions without corrections on heavy elements show a 4-200 K underestimation compared to our experimental results. We have found the number of d/f electrons in the heavy elements shows a linear relationship with the prediction deviation. Further correction on the strongly correlated electrons in heavy elements could significantly reduce the prediction deviations. Our corrected simulation results demonstrate that further correction of R-site elements in RMn2O5 could effectively reduce the underestimation of the density functional theory-predicted decomposition temperature to within 30 K. Therefore, it could produce an accurate thermal stability prediction for complex ternary transition metal oxide compounds with heavy elements.
Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

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

Sharma, Gulshan B., E-mail: gbsharma@ucalgary.ca; University of Pittsburgh, Swanson School of Engineering, Department of Bioengineering, Pittsburgh, Pennsylvania 15213; University of Calgary, Schulich School of Engineering, Department of Mechanical and Manufacturing Engineering, Calgary, Alberta T2N 1N4

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respondmore » over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula’s material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element’s remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.« less
Adaptive scapula bone remodeling computational simulation: Relevance to regenerative medicine

NASA Astrophysics Data System (ADS)

Sharma, Gulshan B.; Robertson, Douglas D.

2013-07-01

Shoulder arthroplasty success has been attributed to many factors including, bone quality, soft tissue balancing, surgeon experience, and implant design. Improved long-term success is primarily limited by glenoid implant loosening. Prosthesis design examines materials and shape and determines whether the design should withstand a lifetime of use. Finite element (FE) analyses have been extensively used to study stresses and strains produced in implants and bone. However, these static analyses only measure a moment in time and not the adaptive response to the altered environment produced by the therapeutic intervention. Computational analyses that integrate remodeling rules predict how bone will respond over time. Recent work has shown that subject-specific two- and three dimensional adaptive bone remodeling models are feasible and valid. Feasibility and validation were achieved computationally, simulating bone remodeling using an intact human scapula, initially resetting the scapular bone material properties to be uniform, numerically simulating sequential loading, and comparing the bone remodeling simulation results to the actual scapula's material properties. Three-dimensional scapula FE bone model was created using volumetric computed tomography images. Muscle and joint load and boundary conditions were applied based on values reported in the literature. Internal bone remodeling was based on element strain-energy density. Initially, all bone elements were assigned a homogeneous density. All loads were applied for 10 iterations. After every iteration, each bone element's remodeling stimulus was compared to its corresponding reference stimulus and its material properties modified. The simulation achieved convergence. At the end of the simulation the predicted and actual specimen bone apparent density were plotted and compared. Location of high and low predicted bone density was comparable to the actual specimen. High predicted bone density was greater than actual specimen. Low predicted bone density was lower than actual specimen. Differences were probably due to applied muscle and joint reaction loads, boundary conditions, and values of constants used. Work is underway to study this. Nonetheless, the results demonstrate three dimensional bone remodeling simulation validity and potential. Such adaptive predictions take physiological bone remodeling simulations one step closer to reality. Computational analyses are needed that integrate biological remodeling rules and predict how bone will respond over time. We expect the combination of computational static stress analyses together with adaptive bone remodeling simulations to become effective tools for regenerative medicine research.
Analytical and experimental vibration analysis of a faulty gear system

NASA Astrophysics Data System (ADS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-10-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structures. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville Distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.
Analytical and experimental vibration analysis of a faulty gear system

NASA Astrophysics Data System (ADS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-10-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structure. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.
Analytical and Experimental Vibration Analysis of a Faulty Gear System

NASA Technical Reports Server (NTRS)

Choy, F. K.; Braun, M. J.; Polyshchuk, V.; Zakrajsek, J. J.; Townsend, D. P.; Handschuh, R. F.

1994-01-01

A comprehensive analytical procedure was developed for predicting faults in gear transmission systems under normal operating conditions. A gear tooth fault model is developed to simulate the effects of pitting and wear on the vibration signal under normal operating conditions. The model uses changes in the gear mesh stiffness to simulate the effects of gear tooth faults. The overall dynamics of the gear transmission system is evaluated by coupling the dynamics of each individual gear-rotor system through gear mesh forces generated between each gear-rotor system and the bearing forces generated between the rotor and the gearbox structure. The predicted results were compared with experimental results obtained from a spiral bevel gear fatigue test rig at NASA Lewis Research Center. The Wigner-Ville distribution (WVD) was used to give a comprehensive comparison of the predicted and experimental results. The WVD method applied to the experimental results were also compared to other fault detection techniques to verify the WVD's ability to detect the pitting damage, and to determine its relative performance. Overall results show good correlation between the experimental vibration data of the damaged test gear and the predicted vibration from the model with simulated gear tooth pitting damage. Results also verified that the WVD method can successfully detect and locate gear tooth wear and pitting damage.
Modeling to predict pilot performance during CDTI-based in-trail following experiments

NASA Technical Reports Server (NTRS)

Sorensen, J. A.; Goka, T.

1984-01-01

A mathematical model was developed of the flight system with the pilot using a cockpit display of traffic information (CDTI) to establish and maintain in-trail spacing behind a lead aircraft during approach. Both in-trail and vertical dynamics were included. The nominal spacing was based on one of three criteria (Constant Time Predictor; Constant Time Delay; or Acceleration Cue). This model was used to simulate digitally the dynamics of a string of multiple following aircraft, including response to initial position errors. The simulation was used to predict the outcome of a series of in-trail following experiments, including pilot performance in maintaining correct longitudinal spacing and vertical position. The experiments were run in the NASA Ames Research Center multi-cab cockpit simulator facility. The experimental results were then used to evaluate the model and its prediction accuracy. Model parameters were adjusted, so that modeled performance matched experimental results. Lessons learned in this modeling and prediction study are summarized.
Simulation of Foam Divot Weight on External Tank Utilizing Least Squares and Neural Network Methods

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Coroneos, Rula M.

2007-01-01

Simulation of divot weight in the insulating foam, associated with the external tank of the U.S. space shuttle, has been evaluated using least squares and neural network concepts. The simulation required models based on fundamental considerations that can be used to predict under what conditions voids form, the size of the voids, and subsequent divot ejection mechanisms. The quadratic neural networks were found to be satisfactory for the simulation of foam divot weight in various tests associated with the external tank. Both linear least squares method and the nonlinear neural network predicted identical results.

Structural relaxation in supercooled orthoterphenyl.

PubMed

Chong, S-H; Sciortino, F

2004-05-01

We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better understanding of structural relaxation in orthoterphenyl. We pay special attention to the wave number dependence of the collective dynamics. It is shown that the simulation results for the model share many features with experimental data for real system, and that MCT captures the simulation results at the semiquantitative level except for intermediate wave numbers connected to the overall size of the molecule. Theoretical results at the intermediate wave number region are found to be improved by taking into account the spatial correlation of the molecule's geometrical center. This supports the idea that unusual dynamical properties at the intermediate wave numbers, reported previously in simulation studies for the model and discernible in coherent neutron-scattering experimental data, are basically due to the coupling of the rotational motion to the geometrical-center dynamics. However, there still remain qualitative as well as quantitative discrepancies between theoretical prediction and corresponding simulation results at the intermediate wave numbers, which call for further theoretical investigation.
A comparison between theoretical prediction and experimental measurement of the dynamic behavior of spur gears

NASA Technical Reports Server (NTRS)

Rebbechi, Brian; Forrester, B. David; Oswald, Fred B.; Townsend, Dennis P.

1992-01-01

A comparison was made between computer model predictions of gear dynamics behavior and experimental results. The experimental data were derived from the NASA gear noise rig, which was used to record dynamic tooth loads and vibration. The experimental results were compared with predictions from the DSTO Aeronautical Research Laboratory's gear dynamics code for a matrix of 28 load speed points. At high torque the peak dynamic load predictions agree with the experimental results with an average error of 5 percent in the speed range 800 to 6000 rpm. Tooth separation (or bounce), which was observed in the experimental data for light torque, high speed conditions, was simulated by the computer model. The model was also successful in simulating the degree of load sharing between gear teeth in the multiple tooth contact region.
Monte Carlo simulations of particle acceleration at oblique shocks: Including cross-field diffusion

NASA Technical Reports Server (NTRS)

Baring, M. G.; Ellison, D. C.; Jones, F. C.

1995-01-01

The Monte Carlo technique of simulating diffusive particle acceleration at shocks has made spectral predictions that compare extremely well with particle distributions observed at the quasi-parallel region of the earth's bow shock. The current extension of this work to compare simulation predictions with particle spectra at oblique interplanetary shocks has required the inclusion of significant cross-field diffusion (strong scattering) in the simulation technique, since oblique shocks are intrinsically inefficient in the limit of weak scattering. In this paper, we present results from the method we have developed for the inclusion of cross-field diffusion in our simulations, namely model predictions of particle spectra downstream of oblique subluminal shocks. While the high-energy spectral index is independent of the shock obliquity and the strength of the scattering, the latter is observed to profoundly influence the efficiency of injection of cosmic rays into the acceleration process.
The effect of a guide field on local energy conversion during asymmetric magnetic reconnection: Particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Cassak, P.; Genestreti, K.; Burch, J. L.; Shay, M.; Swisdak, M.; Drake, J. F.; Price, L.; Eriksson, S.; Anderson, B. J.; Merkin, V. G.; Komar, C. M.; Phan, T.; Ergun, R.

2017-12-01

We use theoretical and computational techniques to study how the out-of-plane (guide) magnetic field strength modifies the location where the energy conversion rate between the electric field and the plasma is appreciable during asymmetric magnetic reconnection, motivated by observations by Genestreti et al. (J. Geophys. Res, submitted). For weak guide fields, the energy conversion rate is maximum midway between the X-line and electron stagnation point. As the guide field increases, it moves towards the electron stagnation point. We motivate how to extend the theory of the location of the stagnation points to include the effect of a guide field. The predictions are compared to two-dimensional (2D) particle-in-cell (PIC) simulations with vastly different guide fields. The simulations have upstream parameters corresponding to three reconnection events observed with MMS. The predictions agree reasonably well with the simulation results, having captured trends with the guide field. The theory correctly predicts that the energy conversion is closer to the X-line in the absolute sense as the guide field increases. The results are then compared to MMS observations, Active Magnetosphere and Planetary Electrodynamics Response Experiment (AMPERE) observations of each event, and global resistive magnetohydrodynamics simulations of the 2015 Oct 16 event. The PIC simulation results agree well with the global observations and simulations, but differ in the strong electric fields and energy conversion rates found in the MMS observations. The results suggest that the strong electric fields observed by MMS do not represent a steady global rate.
Investigation of Universal Behavior in Symmetric Diblock Copolymer Melts

NASA Astrophysics Data System (ADS)

Medapuram, Pavani

Coarse-grained theories of dense polymer liquids such as block copolymer melts predict a universal dependence of equilibrium properties on a few dimensionless parameters. For symmetric diblock copolymer melts, such theories predict a universal dependence on only chieN and N¯, where chie is an effective interaction parameter, N is the degree of polymerization, and N¯ is a measure of overlap. This thesis focuses on testing the universal behavior hypothesis by comparing results for various properties obtained from different coarse-grained simulation models to each other. Specifically, results from pairs of simulations of different models that have been designed to have matched values of N¯ are compared over a range of values of chiN. The use of vastly different simulation models allows us to cover a vast range of chi eN ≃ 200 - 8000 that includes most of the experimentally relevant range. Properties studied here include collective and single-chain correlations in the disordered phase, block and chain radii of gyration in the disordered phase, the value of chieN at the order-disorder transition (ODT), the free energy per chain, the latent heat of transition, the layer spacing, the composition profile, and compression modulus in the ordered phase. All results strongly support the universal scaling hypothesis, even for rather short chains, confirming that it is indeed possible to give an accurate universal description of simulation models that differ in many details. The underlying universality becomes apparent, however, only if data are analyzed using an adequate estimate of chie, which we obtained by fitting the structure factor S( q) in the disordered state to predictions of the recently developed renormalized one-loop (ROL) theory. The ROL theory is shown to provide an excellent description of the dependence of S(q on chain length and thermodynamic conditions for all models, even for very short chains, if we allow for the existence of a nonlinear dependence of the effective interaction parameter chie upon the strength of the AB repulsion. The results show that behavior near the ODT exhibits a different character at moderate and high values of N¯, with a crossover near N¯ ≃ 104. Within the range N¯ ≤sssim 104 studied in this work, the ordered and disordered phases near the ODT both contain strongly segregated domains of nearly pure A and B, in contrast to the assumption of weak segregation underlying the Fredrickson-Helfand (FH) theory. In this regime, the FH theory is inaccurate and substantially underestimates the value of chieN at the ODT. Results for the highest values of N¯ studied here agree reasonably well with FH predictions, suggesting that the theory may be accurate for N¯ gtrsim 104. Self-consistent field theory (SCFT) grossly underestimates (chieN)ODT for modest N¯ because it cannot describe strong correlations in the disordered phase. SCFT is found, however, to yield accurate predictions for several properties of the ordered lamellar phase. A detailed quantitative comparison of experimental results to theoretical predictions and obtained simulations results is also presented. Experimental results for structure factor obtained from small-angle neutron and X-ray scattering (SANS and SAXS) measurements are analyzed using methods closely analogous to those used to analyze simulation results. Peak scattering intensity results of different chain lengths of a AB pair are fitted to the ROL theory predictions in order to estimate the effective interaction parameter chi e(T) of the chemical system. The resulting chi e(T) estimates are used to obtain ODT values (chieN)ODT of different experimental systems, which we compare to the scaling law obtained from simulation results and to theoretical predictions. The results are largely consistent with the expected systematic decrease with increasing N¯ and lie closer to the simulations scaling law than to any theoretical prediction. These results confirm the overwhelming importance of fluctuation effects in systems with modest values of N¯ = 102 - 103, and the usefulness of coarse-grained simulations as a starting point for quantitative modeling.
Mining data from CFD simulation for aneurysm and carotid bifurcation models.

PubMed

Miloš, Radović; Dejan, Petrović; Nenad, Filipović

2011-01-01

Arterial geometry variability is present both within and across individuals. To analyze the influence of geometric parameters, blood density, dynamic viscosity and blood velocity on wall shear stress (WSS) distribution in the human carotid artery bifurcation and aneurysm, the computer simulations were run to generate the data pertaining to this phenomenon. In our work we evaluate two prediction models for modeling these relationships: neural network model and k-nearest neighbor model. The results revealed that both models have high prediction ability for this prediction task. The achieved results represent progress in assessment of stroke risk for a given patient data in real time.
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
Choice of Tuning Parameters on 3D IC Engine Simulations Using G-Equation

DOE PAGES

Liu, Jinlong; Szybist, James; Dumitrescu, Cosmin

2018-04-03

3D CFD spark-ignition IC engine simulations are extremely complex for the regular user. Truly-predictive CFD simulations for the turbulent flame combustion that solve fully coupled transport/chemistry equations may require large computational capabilities unavailable to regular CFD users. A solution is to use a simpler phenomenological model such as the G-equation that decouples transport/chemistry result. Such simulation can still provide acceptable and faster results at the expense of predictive capabilities. While the G-equation is well understood within the experienced modeling community, the goal of this paper is to document some of them for a novice or less experienced CFD user whomore » may not be aware that phenomenological models of turbulent flame combustion usually require heavy tuning and calibration from the user to mimic experimental observations. This study used ANSYS® Forte, Version 17.2, and the built-in G-equation model, to investigate two tuning constants that influence flame propagation in 3D CFD SI engine simulations: the stretch factor coefficient, Cms and the flame development coefficient, Cm2. After identifying several Cm2-Cms pairs that matched experimental data at one operating conditions, simulation results showed that engine models that used different Cm2-Cms sets predicted similar combustion performance, when the spark timing, engine load, and engine speed were changed from the operating condition used to validate the CFD simulation. A dramatic shift was observed when engine speed was doubled, which suggested that the flame stretch coefficient, Cms, had a much larger influence at higher engine speeds compared to the flame development coefficient, Cm2. Therefore, the Cm2-Cms sets that predicted a higher turbulent flame under higher in-cylinder pressure and temperature increased the peak pressure and efficiency. This suggest that the choice of the Cm2-Cms will affect the G-equation-based simulation accuracy when engine speed increases from the one used to validate the model. As a result, for the less-experienced CFD user and in the absence of enough experimental data that would help retune the tuning parameters at various operating conditions, the purpose of a good G-equation-based 3D engine simulation is to guide and/or complement experimental investigations, not the other way around. Only a truly-predictive simulation that fully couples the turbulence/chemistry equations can help reduce the amount of experimental work.« less
Choice of Tuning Parameters on 3D IC Engine Simulations Using G-Equation

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

Liu, Jinlong; Szybist, James; Dumitrescu, Cosmin

3D CFD spark-ignition IC engine simulations are extremely complex for the regular user. Truly-predictive CFD simulations for the turbulent flame combustion that solve fully coupled transport/chemistry equations may require large computational capabilities unavailable to regular CFD users. A solution is to use a simpler phenomenological model such as the G-equation that decouples transport/chemistry result. Such simulation can still provide acceptable and faster results at the expense of predictive capabilities. While the G-equation is well understood within the experienced modeling community, the goal of this paper is to document some of them for a novice or less experienced CFD user whomore » may not be aware that phenomenological models of turbulent flame combustion usually require heavy tuning and calibration from the user to mimic experimental observations. This study used ANSYS® Forte, Version 17.2, and the built-in G-equation model, to investigate two tuning constants that influence flame propagation in 3D CFD SI engine simulations: the stretch factor coefficient, Cms and the flame development coefficient, Cm2. After identifying several Cm2-Cms pairs that matched experimental data at one operating conditions, simulation results showed that engine models that used different Cm2-Cms sets predicted similar combustion performance, when the spark timing, engine load, and engine speed were changed from the operating condition used to validate the CFD simulation. A dramatic shift was observed when engine speed was doubled, which suggested that the flame stretch coefficient, Cms, had a much larger influence at higher engine speeds compared to the flame development coefficient, Cm2. Therefore, the Cm2-Cms sets that predicted a higher turbulent flame under higher in-cylinder pressure and temperature increased the peak pressure and efficiency. This suggest that the choice of the Cm2-Cms will affect the G-equation-based simulation accuracy when engine speed increases from the one used to validate the model. As a result, for the less-experienced CFD user and in the absence of enough experimental data that would help retune the tuning parameters at various operating conditions, the purpose of a good G-equation-based 3D engine simulation is to guide and/or complement experimental investigations, not the other way around. Only a truly-predictive simulation that fully couples the turbulence/chemistry equations can help reduce the amount of experimental work.« less
A scale model wind tunnel study of dispersion in the Cleveland area. Laboratory simulation of lake breeze effects on diffusion from ground level emissions

NASA Technical Reports Server (NTRS)

Hoydysh, W. G.

1974-01-01

A wind tunnel simulation of the diffusion patterns in a sea breeze was attempted. The results indicate that the low level onshore flow was well simulated for neutral, stable, unstable, and elevated inversion conditions. Velocity, turbulence, shear stress, and temperature data were taken, and the spread of emissions from ground level sources was investigated. Comparison is made with theoretical predictions by E. Inoue and with the open, homogeneous plane field results of Pasquill. Agreement with the predictions by Inoue is good, and the comparison with Pasquill's results shows that the wind tunnel flows are shifted two categories towards more stable. The discrepancy may be explained as a matter of averaging time.
Development of Aspen: A microanalytic simulation model of the US economy

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

Pryor, R.J.; Basu, N.; Quint, T.

1996-02-01

This report describes the development of an agent-based microanalytic simulation model of the US economy. The microsimulation model capitalizes on recent technological advances in evolutionary learning and parallel computing. Results are reported for a test problem that was run using the model. The test results demonstrate the model`s ability to predict business-like cycles in an economy where prices and inventories are allowed to vary. Since most economic forecasting models have difficulty predicting any kind of cyclic behavior. These results show the potential of microanalytic simulation models to improve economic policy analysis and to provide new insights into underlying economic principles.more » Work already has begun on a more detailed model.« less
Predicting the effects of muscle activation on knee, thigh, and hip injuries in frontal crashes using a finite-element model with muscle forces from subject testing and musculoskeletal modeling.

PubMed

Chang, Chia-Yuan; Rupp, Jonathan D; Reed, Matthew P; Hughes, Richard E; Schneider, Lawrence W

2009-11-01

In a previous study, the authors reported on the development of a finite-element model of the midsize male pelvis and lower extremities with lower-extremity musculature that was validated using PMHS knee-impact response data. Knee-impact simulations with this model were performed using forces from four muscles in the lower extremities associated with two-foot bracing reported in the literature to provide preliminary estimates of the effects of lower-extremity muscle activation on knee-thigh-hip injury potential in frontal impacts. The current study addresses a major limitation of these preliminary simulations by using the AnyBody three-dimensional musculoskeletal model to estimate muscle forces produced in 35 muscles in each lower extremity during emergency one-foot braking. To check the predictions of the AnyBody Model, activation levels of twelve major muscles in the hip and lower extremities were measured using surface EMG electrodes on 12 midsize-male subjects performing simulated maximum and 50% of maximum braking in a laboratory seating buck. Comparisons between test results and the predictions of the AnyBody Model when it was used to simulate these same braking tests suggest that the AnyBody model appropriately predicts agonistic muscle activations but under predicts antagonistic muscle activations. Simulations of knee-to-knee-bolster impacts were performed by impacting the knees of the lower-extremity finite element model with and without the muscle forces predicted by the validated AnyBody Model. Results of these simulations confirm previous findings that muscle tension increases knee-impact force by increasing the effective mass of the KTH complex due to tighter coupling of muscle mass to bone. They also indicate that muscle activation preferentially couples mass distal to the hip, thereby accentuating the decrease in femur force from the knee to the hip. However, the reduction in force transmitted from the knee to the hip is offset by the increased force at the knee and by increased compressive forces at the hip due to activation of lower-extremity muscles. As a result, approximately 45% to 60% and 50% to 65% of the force applied to the knee is applied to the hip in the simulations without and with muscle tension, respectively. The simulation results suggest that lower-extremity muscle tension has little effect on the risk of hip injuries, but it increases the bending moments in the femoral shaft, thereby increasing the risk of femoral shaft fractures by 20%-40%. However, these findings may be affected by the inability of the AnyBody Model to appropriately predict antagonistic muscle forces.
A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843
Verifying a computational method for predicting extreme ground motion

USGS Publications Warehouse

Harris, R.A.; Barall, M.; Andrews, D.J.; Duan, B.; Ma, S.; Dunham, E.M.; Gabriel, A.-A.; Kaneko, Y.; Kase, Y.; Aagaard, Brad T.; Oglesby, D.D.; Ampuero, J.-P.; Hanks, T.C.; Abrahamson, N.

2011-01-01

In situations where seismological data is rare or nonexistent, computer simulations may be used to predict ground motions caused by future earthquakes. This is particularly practical in the case of extreme ground motions, where engineers of special buildings may need to design for an event that has not been historically observed but which may occur in the far-distant future. Once the simulations have been performed, however, they still need to be tested. The SCEC-USGS dynamic rupture code verification exercise provides a testing mechanism for simulations that involve spontaneous earthquake rupture. We have performed this examination for the specific computer code that was used to predict maximum possible ground motion near Yucca Mountain. Our SCEC-USGS group exercises have demonstrated that the specific computer code that was used for the Yucca Mountain simulations produces similar results to those produced by other computer codes when tackling the same science problem. We also found that the 3D ground motion simulations produced smaller ground motions than the 2D simulations.
Results from Binary Black Hole Simulations in Astrophysics Applications

NASA Technical Reports Server (NTRS)

Baker, John G.

2007-01-01

Present and planned gravitational wave observatories are opening a new astronomical window to the sky. A key source of gravitational waves is the merger of two black holes. The Laser Interferometer Space Antenna (LISA), in particular, is expected to observe these events with signal-to-noise ratio's in the thousands. To fully reap the scientific benefits of these observations requires a detailed understanding, based on numerical simulations, of the predictions of General Relativity for the waveform signals. New techniques for simulating binary black hole mergers, introduced two years ago, have led to dramatic advances in applied numerical simulation work. Over the last two years, numerical relativity researchers have made tremendous strides in understanding the late stages of binary black hole mergers. Simulations have been applied to test much of the basic physics of binary black hole interactions, showing robust results for merger waveform predictions, and illuminating such phenomena as spin-precession. Calculations have shown that merging systems can be kicked at up to 2500 km/s by the thrust from asymmetric emission. Recently, long lasting simulations of ten or more orbits allow tests of post-Newtonian (PN) approximation results for radiation from the last orbits of the binary's inspiral. Already, analytic waveform models based PN techniques with incorporated information from numerical simulations may be adequate for observations with current ground based observatories. As new advances in simulations continue to rapidly improve our theoretical understanding of the systems, it seems certain that high-precision predictions will be available in time for LISA and other advanced ground-based instruments. Future gravitational wave observatories are expected to make precision.
Comparison of simulated and actual wind shear radar data products

NASA Technical Reports Server (NTRS)

Britt, Charles L.; Crittenden, Lucille H.

1992-01-01

Prior to the development of the NASA experimental wind shear radar system, extensive computer simulations were conducted to determine the performance of the radar in combined weather and ground clutter environments. The simulation of the radar used analytical microburst models to determine weather returns and synthetic aperture radar (SAR) maps to determine ground clutter returns. These simulations were used to guide the development of hazard detection algorithms and to predict their performance. The structure of the radar simulation is reviewed. Actual flight data results from the Orlando and Denver tests are compared with simulated results. Areas of agreement and disagreement of actual and simulated results are shown.
Orion Pad Abort 1 Flight Test: Simulation Predictions Versus Flight Data

NASA Technical Reports Server (NTRS)

Stillwater, Ryan Allanque; Merritt, Deborah S.

2011-01-01

The presentation covers the pre-flight simulation predictions of the Orion Pad Abort 1. The pre-flight simulation predictions are compared to the Orion Pad Abort 1 flight test data. Finally the flight test data is compared to the updated simulation predictions, which show a ove rall improvement in the accuracy of the simulation predictions.
Angular radiation temperature simulation for time-dependent capsule drive prediction in inertial confinement fusion

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

Jing, Longfei; Yang, Dong; Li, Hang

2015-02-15

The x-ray drive on a capsule in an inertial confinement fusion setup is crucial for ignition. Unfortunately, a direct measurement has not been possible so far. We propose an angular radiation temperature simulation to predict the time-dependent drive on the capsule. A simple model, based on the view-factor method for the simulation of the radiation temperature, is presented and compared with the experimental data obtained using the OMEGA laser facility and the simulation results acquired with VISRAD code. We found a good agreement between the time-dependent measurements and the simulation results obtained using this model. The validated model was thenmore » used to analyze the experimental results from the Shenguang-III prototype laser facility. More specifically, the variations of the peak radiation temperatures at different view angles with the albedo of the hohlraum, the motion of the laser spots, the closure of the laser entrance holes, and the deviation of the laser power were investigated. Furthermore, the time-dependent radiation temperature at different orientations and the drive history on the capsule were calculated. The results indicate that the radiation temperature from “U20W112” (named according to the diagnostic hole ID on the target chamber) can be used to approximately predict the drive temperature on the capsule. In addition, the influence of the capsule on the peak radiation temperature is also presented.« less
Measurement with microscopic MRI and simulation of flow in different aneurysm models

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

Edelhoff, Daniel, E-mail: daniel.edelhoff@tu-dortmund.de; Frank, Frauke; Heil, Marvin

2015-10-15

Purpose: The impact and the development of aneurysms depend to a significant degree on the exchange of liquid between the regular vessel and the pathological extension. A better understanding of this process will lead to improved prediction capabilities. The aim of the current study was to investigate fluid-exchange in aneurysm models of different complexities by combining microscopic magnetic resonance measurements with numerical simulations. In order to evaluate the accuracy and applicability of these methods, the fluid-exchange process between the unaltered vessel lumen and the aneurysm phantoms was analyzed quantitatively using high spatial resolution. Methods: Magnetic resonance flow imaging was usedmore » to visualize fluid-exchange in two different models produced with a 3D printer. One model of an aneurysm was based on histological findings. The flow distribution in the different models was measured on a microscopic scale using time of flight magnetic resonance imaging. The whole experiment was simulated using fast graphics processing unit-based numerical simulations. The obtained simulation results were compared qualitatively and quantitatively with the magnetic resonance imaging measurements, taking into account flow and spin–lattice relaxation. Results: The results of both presented methods compared well for the used aneurysm models and the chosen flow distributions. The results from the fluid-exchange analysis showed comparable characteristics concerning measurement and simulation. Similar symmetry behavior was observed. Based on these results, the amount of fluid-exchange was calculated. Depending on the geometry of the models, 7% to 45% of the liquid was exchanged per second. Conclusions: The result of the numerical simulations coincides well with the experimentally determined velocity field. The rate of fluid-exchange between vessel and aneurysm was well-predicted. Hence, the results obtained by simulation could be validated by the experiment. The observed deviations can be caused by the noise in the measurement and by the limited resolution of the simulation. The resulting differences are small enough to allow reliable predictions of the flow distribution in vessels with stents and for pulsed blood flow.« less
Dynamic climate emulators for solar geoengineering

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

MacMartin, Douglas G.; Kravitz, Ben

2016-12-22

Climate emulators trained on existing simulations can be used to project project the climate effects that result from different possible future pathways of anthropogenic forcing, without further relying on general circulation model (GCM) simulations. We extend this idea to include different amounts of solar geoengineering in addition to different pathways of greenhouse gas concentrations, by training emulators from a multi-model ensemble of simulations from the Geoengineering Model Intercomparison Project (GeoMIP). The emulator is trained on the abrupt 4 × CO 2 and a compensating solar reduction simulation (G1), and evaluated by comparing predictions against a simulated 1 % per yearmore » CO 2 increase and a similarly smaller solar reduction (G2). We find reasonable agreement in most models for predicting changes in temperature and precipitation (including regional effects), and annual-mean Northern Hemisphere sea ice extent, with the difference between simulation and prediction typically being smaller than natural variability. This verifies that the linearity assumption used in constructing the emulator is sufficient for these variables over the range of forcing considered. Annual-minimum Northern Hemisphere sea ice extent is less well predicted, indicating a limit to the linearity assumption.« less

Capabilities of current wildfire models when simulating topographical flow

NASA Astrophysics Data System (ADS)

Kochanski, A.; Jenkins, M.; Krueger, S. K.; McDermott, R.; Mell, W.

2009-12-01

Accurate predictions of the growth, spread and suppression of wild fires rely heavily on the correct prediction of the local wind conditions and the interactions between the fire and the local ambient airflow. Resolving local flows, often strongly affected by topographical features like hills, canyons and ridges, is a prerequisite for accurate simulation and prediction of fire behaviors. In this study, we present the results of high-resolution numerical simulations of the flow over a smooth hill, performed using (1) the NIST WFDS (WUI or Wildland-Urban-Interface version of the FDS or Fire Dynamic Simulator), and (2) the LES version of the NCAR Weather Research and Forecasting (WRF-LES) model. The WFDS model is in the initial stages of development for application to wind flow and fire spread over complex terrain. The focus of the talk is to assess how well simple topographical flow is represented by WRF-LES and the current version of WFDS. If sufficient progress has been made prior to the meeting then the importance of the discrepancies between the predicted and measured winds, in terms of simulated fire behavior, will be examined.
A Machine Learning Method for the Prediction of Receptor Activation in the Simulation of Synapses

PubMed Central

Montes, Jesus; Gomez, Elena; Merchán-Pérez, Angel; DeFelipe, Javier; Peña, Jose-Maria

2013-01-01

Chemical synaptic transmission involves the release of a neurotransmitter that diffuses in the extracellular space and interacts with specific receptors located on the postsynaptic membrane. Computer simulation approaches provide fundamental tools for exploring various aspects of the synaptic transmission under different conditions. In particular, Monte Carlo methods can track the stochastic movements of neurotransmitter molecules and their interactions with other discrete molecules, the receptors. However, these methods are computationally expensive, even when used with simplified models, preventing their use in large-scale and multi-scale simulations of complex neuronal systems that may involve large numbers of synaptic connections. We have developed a machine-learning based method that can accurately predict relevant aspects of the behavior of synapses, such as the percentage of open synaptic receptors as a function of time since the release of the neurotransmitter, with considerably lower computational cost compared with the conventional Monte Carlo alternative. The method is designed to learn patterns and general principles from a corpus of previously generated Monte Carlo simulations of synapses covering a wide range of structural and functional characteristics. These patterns are later used as a predictive model of the behavior of synapses under different conditions without the need for additional computationally expensive Monte Carlo simulations. This is performed in five stages: data sampling, fold creation, machine learning, validation and curve fitting. The resulting procedure is accurate, automatic, and it is general enough to predict synapse behavior under experimental conditions that are different to the ones it has been trained on. Since our method efficiently reproduces the results that can be obtained with Monte Carlo simulations at a considerably lower computational cost, it is suitable for the simulation of high numbers of synapses and it is therefore an excellent tool for multi-scale simulations. PMID:23894367
Direct numerical simulations of temporally developing hydrocarbon shear flames at elevated pressure: effects of the equation of state and the unity Lewis number assumption

NASA Astrophysics Data System (ADS)

Korucu, Ayse; Miller, Richard

2016-11-01

Direct numerical simulations (DNS) of temporally developing shear flames are used to investigate both equation of state (EOS) and unity-Lewis (Le) number assumption effects in hydrocarbon flames at elevated pressure. A reduced Kerosene / Air mechanism including a semi-global soot formation/oxidation model is used to study soot formation/oxidation processes in a temporarlly developing hydrocarbon shear flame operating at both atmospheric and elevated pressures for the cubic Peng-Robinson real fluid EOS. Results are compared to simulations using the ideal gas law (IGL). The results show that while the unity-Le number assumption with the IGL EOS under-predicts the flame temperature for all pressures, with the real fluid EOS it under-predicts the flame temperature for 1 and 35 atm and over-predicts the rest. The soot mass fraction, Ys, is only under-predicted for the 1 atm flame for both IGL and real gas fluid EOS models. While Ys is over-predicted for elevated pressures with IGL EOS, for the real gas EOS Ys's predictions are similar to results using a non-unity Le model derived from non-equilibrium thermodynamics and real diffusivities. Adopting the unity Le assumption is shown to cause misprediction of Ys, the flame temperature, and the mass fractions of CO, H and OH.
Accurate Computation of Electric Field Enhancement Factors for Metallic Nanoparticles Using the Discrete Dipole Approximation

PubMed Central

2010-01-01

We model the response of nanoscale Ag prolate spheroids to an external uniform static electric field using simulations based on the discrete dipole approximation, in which the spheroid is represented as a collection of polarizable subunits. We compare the results of simulations that employ subunit polarizabilities derived from the Clausius–Mossotti relation with those of simulations that employ polarizabilities that include a local environmental correction for subunits near the spheroid’s surface [Rahmani et al. Opt Lett 27: 2118 (2002)]. The simulations that employ corrected polarizabilities give predictions in very good agreement with exact results obtained by solving Laplace’s equation. In contrast, simulations that employ uncorrected Clausius–Mossotti polarizabilities substantially underestimate the extent of the electric field “hot spot” near the spheroid’s sharp tip, and give predictions for the field enhancement factor near the tip that are 30 to 50% too small. PMID:20672062
Simulations of 6-DOF Motion with a Cartesian Method

NASA Technical Reports Server (NTRS)

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

2003-01-01

Coupled 6-DOF/CFD trajectory predictions using an automated Cartesian method are demonstrated by simulating a GBU-32/JDAM store separating from an F-18C aircraft. Numerical simulations are performed at two Mach numbers near the sonic speed, and compared with flight-test telemetry and photographic-derived data. Simulation results obtained with a sequential-static series of flow solutions are contrasted with results using a time-dependent flow solver. Both numerical methods show good agreement with the flight-test data through the first half of the simulations. The sequential-static and time-dependent methods diverge over the last half of the trajectory prediction. after the store produces peak angular rates. A cost comparison for the Cartesian method is included, in terms of absolute cost and relative to computing uncoupled 6-DOF trajectories. A detailed description of the 6-DOF method, as well as a verification of its accuracy, is provided in an appendix.
A novel toolpath force prediction algorithm using CAM volumetric data for optimizing robotic arthroplasty.

PubMed

Kianmajd, Babak; Carter, David; Soshi, Masakazu

2016-10-01

Robotic total hip arthroplasty is a procedure in which milling operations are performed on the femur to remove material for the insertion of a prosthetic implant. The robot performs the milling operation by following a sequential list of tool motions, also known as a toolpath, generated by a computer-aided manufacturing (CAM) software. The purpose of this paper is to explain a new toolpath force prediction algorithm that predicts cutting forces, which results in improving the quality and safety of surgical systems. With a custom macro developed in the CAM system's native application programming interface, cutting contact patch volume was extracted from CAM simulations. A time domain cutting force model was then developed through the use of a cutting force prediction algorithm. The second portion validated the algorithm by machining a hip canal in simulated bone using a CNC machine. Average cutting forces were measured during machining using a dynamometer and compared to the values predicted from CAM simulation data using the proposed method. The results showed the predicted forces matched the measured forces in both magnitude and overall pattern shape. However, due to inconsistent motion control, the time duration of the forces was slightly distorted. Nevertheless, the algorithm effectively predicted the forces throughout an entire hip canal procedure. This method provides a fast and easy technique for predicting cutting forces during orthopedic milling by utilizing data within a CAM software.
Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.
The role of bias in simulation of the Indian monsoon and its relationship to predictability

NASA Astrophysics Data System (ADS)

Kelly, P.

2016-12-01

Confidence in future projections of how climate change will affect the Indian monsoon is currently limited by- among other things-model biases. That is, the systematic error in simulating the mean present day climate. An important priority question in seamless prediction involves the role of the mean state. How much of the prediction error in imperfect models stems from a biased mean state (itself a result of many interacting process errors), and how much stems from the flow dependence of processes during an oscillation or variation we are trying to predict? Using simple but effective nudging techniques, we are able to address this question in a clean and incisive framework that teases apart the roles of the mean state vs. transient flow dependence in constraining predictability. The role of bias in model fidelity of simulations of the Indian monsoon is investigated in CAM5, and the relationship to predictability in remote regions in the "free" (non-nudged) domain is explored.
Improving a prediction system for oil spills in the Yellow Sea: effect of tides on subtidal flow.

PubMed

Kim, Chang-Sin; Cho, Yang-Ki; Choi, Byoung-Ju; Jung, Kyung Tae; You, Sung Hyup

2013-03-15

A multi-nested prediction system for the Yellow Sea using drifter trajectory simulations was developed to predict the movements of an oil spill after the MV Hebei Spirit accident. The speeds of the oil spill trajectories predicted by the model without tidal forcing were substantially faster than the observations; however, predictions taking into account the tides, including both tidal cycle and subtidal periods, were satisfactorily improved. Subtidal flow in the simulation without tides was stronger than in that with tides because of reduced frictional effects. Friction induced by tidal stress decelerated the southward subtidal flows driven by northwesterly winter winds along the Korean coast of the Yellow Sea. These results strongly suggest that in order to produce accurate predictions of oil spill trajectories, simulations must include tidal effects, such as variations within a tidal cycle and advections over longer time scales in tide-dominated areas. Copyright © 2012 Elsevier Ltd. All rights reserved.
Uncertainty quantification's role in modeling and simulation planning, and credibility assessment through the predictive capability maturity model

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

Rider, William J.; Witkowski, Walter R.; Mousseau, Vincent Andrew

2016-04-13

The importance of credible, trustworthy numerical simulations is obvious especially when using the results for making high-consequence decisions. Determining the credibility of such numerical predictions is much more difficult and requires a systematic approach to assessing predictive capability, associated uncertainties and overall confidence in the computational simulation process for the intended use of the model. This process begins with an evaluation of the computational modeling of the identified, important physics of the simulation for its intended use. This is commonly done through a Phenomena Identification Ranking Table (PIRT). Then an assessment of the evidence basis supporting the ability to computationallymore » simulate these physics can be performed using various frameworks such as the Predictive Capability Maturity Model (PCMM). There were several critical activities that follow in the areas of code and solution verification, validation and uncertainty quantification, which will be described in detail in the following sections. Here, we introduce the subject matter for general applications but specifics are given for the failure prediction project. In addition, the first task that must be completed in the verification & validation procedure is to perform a credibility assessment to fully understand the requirements and limitations of the current computational simulation capability for the specific application intended use. The PIRT and PCMM are tools used at Sandia National Laboratories (SNL) to provide a consistent manner to perform such an assessment. Ideally, all stakeholders should be represented and contribute to perform an accurate credibility assessment. PIRTs and PCMMs are both described in brief detail below and the resulting assessments for an example project are given.« less
Understanding of impurity poloidal distribution in the edge pedestal by modelling

NASA Astrophysics Data System (ADS)

Rozhansky, V.; Kaveeva, E.; Molchanov, P.; Veselova, I.; Voskoboynikov, S.; Coster, D.; Fable, E.; Puetterich, T.; Viezzer, E.; Kukushkin, A. S.; Kirk, A.; the ASDEX Upgrade Team

2015-07-01

Simulation of an H-mode ASDEX Upgrade shot with boron impurity was done with the B2SOLPS5.2 transport code. Simulation results were compared with the unique experimental data available for the chosen shot: radial density, electron and ion temperature profiles in the equatorial midplanes, radial electric field profile, radial profiles of the parallel velocity of impurities at the low-field side (LFS) and high-field side (HFS), radial density profiles of impurity ions at LHS and HFS. Simulation results reproduce all available experimental data simultaneously. In particular strong poloidal HFS-LFS asymmetry of B5+ ions was predicted in accordance with the experiment. The simulated HFS B5+ density inside the edge transport barrier is twice larger than that at LFS. This is consistent with the experimental observations where even larger impurity density asymmetry was observed. A similar effect was predicted in the simulation done for the MAST H-mode. Here the HFS density of He2+ is predicted to be 4 times larger than that at LHS. Such a large predicted asymmetry is connected with a larger ratio of HFS and LFS magnetic fields which is typical for spherical tokamaks. The HFS/LFS asymmetry was not measured in the experiment, however modelling qualitatively reproduces the observed change of sign of He+parallel velocity to the counter-current direction at LFS. The understanding of the asymmetry is based on neoclassical effects in plasma with strong gradients. It is demonstrated that simulation results obtained with account of sources of ionization, realistic geometry and turbulent transport are consistent with the simplified analytical approach. Difference from the standard neoclassical theory is emphasized.
Exploratory Studies in Generalized Predictive Control for Active Gust Load Alleviation

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.; Eure, Kenneth W.; Juang, Jer-Nan

2006-01-01

The results of numerical simulations aimed at assessing the efficacy of Generalized Predictive Control (GPC) for active gust load alleviation using trailing- and leading-edge control surfaces are presented. The equations underlying the method are presented and discussed, including system identification, calculation of control law matrices, and calculation of commands applied to the control effectors. Both embedded and explicit feedforward paths for inclusion of disturbance effects are addressed. Results from two types of simulations are shown. The first used a 3-DOF math model of a mass-spring-dashpot system subject to user-defined external disturbances. The second used open-loop data from a wind-tunnel test in which a wing model was excited by sinusoidal vertical gusts; closed-loop behavior was simulated in post-test calculations. Results obtained from these simulations have been decidedly positive. In particular, results of closed-loop simulations for the wing model showed reductions in root moments by factors as high as 1000, depending on whether the excitation is from a constant- or variable-frequency gust and on the direction of the response.
Bistable behavior of the lac operon in E. coli when induced with a mixture of lactose and TMG.

PubMed

Díaz-Hernández, Orlando; Santillán, Moisés

2010-01-01

In this work we investigate multistability in the lac operon of Escherichia coli when it is induced by a mixture of lactose and the non-metabolizable thiomethyl galactoside (TMG). In accordance with previously published experimental results and computer simulations, our simulations predict that: (1) when the system is induced by TMG, the system shows a discernible bistable behavior while, (2) when the system is induced by lactose, bistability does not disappear but excessively high concentrations of lactose would be required to observe it. Finally, our simulation results predict that when a mixture of lactose and TMG is used, the bistability region in the extracellular glucose concentration vs. extracellular lactose concentration parameter space changes in such a way that the model predictions regarding bistability could be tested experimentally. These experiments could help to solve a recent controversy regarding the existence of bistability in the lac operon under natural conditions.
A new method for the prediction of chatter stability lobes based on dynamic cutting force simulation model and support vector machine

NASA Astrophysics Data System (ADS)

Peng, Chong; Wang, Lun; Liao, T. Warren

2015-10-01

Currently, chatter has become the critical factor in hindering machining quality and productivity in machining processes. To avoid cutting chatter, a new method based on dynamic cutting force simulation model and support vector machine (SVM) is presented for the prediction of chatter stability lobes. The cutting force is selected as the monitoring signal, and the wavelet energy entropy theory is used to extract the feature vectors. A support vector machine is constructed using the MATLAB LIBSVM toolbox for pattern classification based on the feature vectors derived from the experimental cutting data. Then combining with the dynamic cutting force simulation model, the stability lobes diagram (SLD) can be estimated. Finally, the predicted results are compared with existing methods such as zero-order analytical (ZOA) and semi-discretization (SD) method as well as actual cutting experimental results to confirm the validity of this new method.
Modeling and simulation of maintenance treatment in first-line non-small cell lung cancer with external validation.

PubMed

Han, Kelong; Claret, Laurent; Sandler, Alan; Das, Asha; Jin, Jin; Bruno, Rene

2016-07-13

Maintenance treatment (MTx) in responders following first-line treatment has been investigated and practiced for many cancers. Modeling and simulation may support interpretation of interim data and development decisions. We aimed to develop a modeling framework to simulate overall survival (OS) for MTx in NSCLC using tumor growth inhibition (TGI) data. TGI metrics were estimated using longitudinal tumor size data from two Phase III first-line NSCLC studies evaluating bevacizumab and erlotinib as MTx in 1632 patients. Baseline prognostic factors and TGI metric estimates were assessed in multivariate parametric models to predict OS. The OS model was externally validated by simulating a third independent NSCLC study (n = 253) based on interim TGI data (up to progression-free survival database lock). The third study evaluated pemetrexed + bevacizumab vs. bevacizumab alone as MTx. Time-to-tumor-growth (TTG) was the best TGI metric to predict OS. TTG, baseline tumor size, ECOG score, Asian ethnicity, age, and gender were significant covariates in the final OS model. The OS model was qualified by simulating OS distributions and hazard ratios (HR) in the two studies used for model-building. Simulations of the third independent study based on interim TGI data showed that pemetrexed + bevacizumab MTx was unlikely to significantly prolong OS vs. bevacizumab alone given the current sample size (predicted HR: 0.81; 95 % prediction interval: 0.59-1.09). Predicted median OS was 17.3 months and 14.7 months in both arms, respectively. These simulations are consistent with the results of the final OS analysis published 2 years later (observed HR: 0.87; 95 % confidence interval: 0.63-1.21). Final observed median OS was 17.1 months and 13.2 months in both arms, respectively, consistent with our predictions. A robust TGI-OS model was developed for MTx in NSCLC. TTG captures treatment effect. The model successfully predicted the OS outcomes of an independent study based on interim TGI data and thus may facilitate trial simulation and interpretation of interim data. The model was built based on erlotinib data and externally validated using pemetrexed data, suggesting that TGI-OS models may be treatment-independent. The results supported the use of longitudinal tumor size and TTG as endpoints in early clinical oncology studies.
Recent research related to prediction of stall/spin characteristics of fighter aircraft

NASA Technical Reports Server (NTRS)

Nguyen, L. T.; Anglin, E. L.; Gilbert, W. P.

1976-01-01

The NASA Langley Research Center is currently engaged in a stall/spin research program to provide the fundamental information and design guidelines required to predict the stall/spin characteristics of fighter aircraft. The prediction methods under study include theoretical spin prediction techniques and piloted simulation studies. The paper discusses the overall status of theoretical techniques including: (1) input data requirements, (2) math model requirements, and (3) correlation between theoretical and experimental results. The Langley Differential Maneuvering Simulator (DMS) facility has been used to evaluate the spin susceptibility of several current fighters during typical air combat maneuvers and to develop and evaluate the effectiveness of automatic departure/spin prevention concepts. The evaluation procedure is described and some of the more significant results of the studies are presented.
Hot air impingement on a flat plate using Large Eddy Simulation (LES) technique

NASA Astrophysics Data System (ADS)

Plengsa-ard, C.; Kaewbumrung, M.

2018-01-01

Impinging hot gas jets to a flat plate generate very high heat transfer coefficients in the impingement zone. The magnitude of heat transfer prediction near the stagnation point is important and accurate heat flux distribution are needed. This research studies on heat transfer and flow field resulting from a single hot air impinging wall. The simulation is carried out using computational fluid dynamics (CFD) commercial code FLUENT. Large Eddy Simulation (LES) approach with a subgrid-scale Smagorinsky-Lilly model is present. The classical Werner-Wengle wall model is used to compute the predicted results of velocity and temperature near walls. The Smagorinsky constant in the turbulence model is set to 0.1 and is kept constant throughout the investigation. The hot gas jet impingement on the flat plate with a constant surface temperature is chosen to validate the predicted heat flux results with experimental data. The jet Reynolds number is equal to 20,000 and a fixed jet-to-plate spacing of H/D = 2.0. Nusselt number on the impingement surface is calculated. As predicted by the wall model, the instantaneous computed Nusselt number agree fairly well with experimental data. The largest values of calculated Nusselt number are near the stagnation point and decrease monotonically in the wall jet region. Also, the contour plots of instantaneous values of wall heat flux on a flat plate are captured by LES simulation.
The use of a block diagram simulation language for rapid model prototyping

NASA Technical Reports Server (NTRS)

Whitlow, Jonathan E.

1995-01-01

The research performed this summer focussed on the development of a predictive model for the loading of liquid oxygen (LO2) into the external tank (ET) of the shuttle prior to launch. A predictive model can greatly aid the operational personnel since instrumentation aboard the orbiter and ET is limited due to weight constraints. The model, which focuses primarily on the orbiter section of the system was developed using a block diagram based simulation language known as VisSim. Simulations were run on LO2 loading data for shuttle flights STS50 and STS55 and the model was demonstrated to accurately predict the sensor data recorded for these flights. As a consequence of the simulation results, it can be concluded that the software tool can be very useful for rapid prototyping of complex models.
Numerical simulations in the development of propellant management devices

NASA Astrophysics Data System (ADS)

Gaulke, Diana; Winkelmann, Yvonne; Dreyer, Michael

Propellant management devices (PMDs) are used for positioning the propellant at the propel-lant port. It is important to provide propellant without gas bubbles. Gas bubbles can inflict cavitation and may lead to system failures in the worst case. Therefore, the reliable operation of such devices must be guaranteed. Testing these complex systems is a very intricate process. Furthermore, in most cases only tests with downscaled geometries are possible. Numerical sim-ulations are used here as an aid to optimize the tests and to predict certain results. Based on these simulations, parameters can be determined in advance and parts of the equipment can be adjusted in order to minimize the number of experiments. In return, the simulations are validated regarding the test results. Furthermore, if the accuracy of the numerical prediction is verified, then numerical simulations can be used for validating the scaling of the experiments. This presentation demonstrates some selected numerical simulations for the development of PMDs at ZARM.
Geometric and boundary element method simulations of acoustic reflections from rough, finite, or non-planar surfaces

NASA Astrophysics Data System (ADS)

Rathsam, Jonathan

This dissertation seeks to advance the current state of computer-based sound field simulations for room acoustics. The first part of the dissertation assesses the reliability of geometric sound-field simulations, which are approximate in nature. The second part of the dissertation uses the rigorous boundary element method (BEM) to learn more about reflections from finite reflectors: planar and non-planar. Acoustical designers commonly use geometric simulations to predict sound fields quickly. Geometric simulation of reflections from rough surfaces is still under refinement. The first project in this dissertation investigates the scattering coefficient, which quantifies the degree of diffuse reflection from rough surfaces. The main result is that predicted reverberation time varies inversely with scattering coefficient if the sound field is nondiffuse. Additional results include a flow chart that enables acoustical designers to gauge how sensitive predicted results are to their choice of scattering coefficient. Geometric acoustics is a high-frequency approximation to wave acoustics. At low frequencies, more pronounced wave phenomena cause deviations between real-world values and geometric predictions. Acoustical designers encounter the limits of geometric acoustics in particular when simulating the low frequency response from finite suspended reflector panels. This dissertation uses the rigorous BEM to develop an improved low-frequency radiation model for smooth, finite reflectors. The improved low frequency model is suggested in two forms for implementation in geometric models. Although BEM simulations require more computation time than geometric simulations, BEM results are highly accurate. The final section of this dissertation uses the BEM to investigate the sound field around non-planar reflectors. The author has added convex edges rounded away from the source side of finite, smooth reflectors to minimize coloration of reflections caused by interference from boundary waves. Although the coloration could not be fully eliminated, the convex edge increases the sound energy reflected into previously nonspecular zones. This excess reflected energy is marginally audible using a standard of 20 dB below direct sound energy. The convex-edged panel is recommended for use when designers want to extend reflected energy spatially beyond the specular reflection zone of a planar panel.

Correction coefficient for see-through labyrinth seal

NASA Astrophysics Data System (ADS)

Hasnedl, Dan; Epikaridis, Premysl; Slama, Vaclav

In a steam turbine design, the flow-part design and blade shapes are influenced by the design mass-flow through each turbine stage. If it would be possible to predict this mass-flow more precisely, it will result in optimized design and therefore an efficiency benefit. This article is concerned with improving the prediction of losses caused by the seal leakage. In the common simulation of the thermodynamic cycle of a steam turbine, analytical formulas are used in order to simulate the seal leakage. Therefore, this article describes an improvement of analytical formulas used in a turbine heat balance calculation. The results are verified by numerical simulations and experimental data from the steam test rig.
Material contrast does not predict earthquake rupture propagation direction

USGS Publications Warehouse

Harris, R.A.; Day, S.M.

2005-01-01

Earthquakes often occur on faults that juxtapose different rocks. The result is rupture behavior that differs from that of an earthquake occurring on a fault in a homogeneous material. Previous 2D numerical simulations have studied simple cases of earthquake rupture propagation where there is a material contrast across a fault and have come to two different conclusions: 1) earthquake rupture propagation direction can be predicted from the material contrast, and 2) earthquake rupture propagation direction cannot be predicted from the material contrast. In this paper we provide observational evidence from 70 years of earthquakes at Parkfield, CA, and new 3D numerical simulations. Both the observations and the numerical simulations demonstrate that earthquake rupture propagation direction is unlikely to be predictable on the basis of a material contrast. Copyright 2005 by the American Geophysical Union.
Slat Noise Predictions Using Higher-Order Finite-Difference Methods on Overset Grids

NASA Technical Reports Server (NTRS)

Housman, Jeffrey A.; Kiris, Cetin

2016-01-01

Computational aeroacoustic simulations using the structured overset grid approach and higher-order finite difference methods within the Launch Ascent and Vehicle Aerodynamics (LAVA) solver framework are presented for slat noise predictions. The simulations are part of a collaborative study comparing noise generation mechanisms between a conventional slat and a Krueger leading edge flap. Simulation results are compared with experimental data acquired during an aeroacoustic test in the NASA Langley Quiet Flow Facility. Details of the structured overset grid, numerical discretization, and turbulence model are provided.
Towards pattern generation and chaotic series prediction with photonic reservoir computers

NASA Astrophysics Data System (ADS)

Antonik, Piotr; Hermans, Michiel; Duport, François; Haelterman, Marc; Massar, Serge

2016-03-01

Reservoir Computing is a bio-inspired computing paradigm for processing time dependent signals that is particularly well suited for analog implementations. Our team has demonstrated several photonic reservoir computers with performance comparable to digital algorithms on a series of benchmark tasks such as channel equalisation and speech recognition. Recently, we showed that our opto-electronic reservoir computer could be trained online with a simple gradient descent algorithm programmed on an FPGA chip. This setup makes it in principle possible to feed the output signal back into the reservoir, and thus highly enrich the dynamics of the system. This will allow to tackle complex prediction tasks in hardware, such as pattern generation and chaotic and financial series prediction, which have so far only been studied in digital implementations. Here we report simulation results of our opto-electronic setup with an FPGA chip and output feedback applied to pattern generation and Mackey-Glass chaotic series prediction. The simulations take into account the major aspects of our experimental setup. We find that pattern generation can be easily implemented on the current setup with very good results. The Mackey-Glass series prediction task is more complex and requires a large reservoir and more elaborate training algorithm. With these adjustments promising result are obtained, and we now know what improvements are needed to match previously reported numerical results. These simulation results will serve as basis of comparison for experiments we will carry out in the coming months.
Error-growth dynamics and predictability of surface thermally induced atmospheric flow

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

Zeng, X.; Pielke, R.A.

1993-09-01

Using the CSU Regional Atmospheric Modeling System (RAMS) in its nonhydrostatic and compressible configuration, over 200 two-dimensional simulations with [Delta]x = 2 km and [Delta]x = 100 m are performed to study in detail the initial adjustment process and the error-growth dynamics of surface thermally induced circulation including the sensitivity to initial conditions, boundary conditions, and model parameters, and to study the predictability as a function of the size of surface heat patches under a calm mean wind. It is found that the error growth is not sensitive to the characterisitics of the initial perturbations. The numerical smoothing has amore » strong impact on the initial adjustment process and on the error-growth dynamics. The predictability and flow structures, it is found that the vertical velocity field is strongly affected by the mean wind, and the flow structures are quite sensitive to the initial soil water content. The transition from organized flow to the situation in which fluxes are dominated by noncoherent turbulent eddies under a calm mean wind is quantitatively evaluated and this transition is different for different variables. The relationship between the predictability of a realization and of an ensemble average is discussed. The predictability and the coherent circulations modulated by the surface inhomogeneities are also studied by computing the autocorrelations and the power spectra. The three-dimensional mesoscale and large-eddy simulations are performed to verify the above results. It is found that the two-dimensional mesoscale (or fine resolution) simulation yields very close or similar results regarding the predictability as those from the three-dimensional mesoscale (or large eddy) simulation. The horizontally averaged quantities based on two-dimensional fine-resolution simulations are insensitive to initial perturbations and agree with those based on three-dimensional large-eddy simulations. 87 refs., 25 figs.« less
Predicting knee replacement damage in a simulator machine using a computational model with a consistent wear factor.

PubMed

Zhao, Dong; Sakoda, Hideyuki; Sawyer, W Gregory; Banks, Scott A; Fregly, Benjamin J

2008-02-01

Wear of ultrahigh molecular weight polyethylene remains a primary factor limiting the longevity of total knee replacements (TKRs). However, wear testing on a simulator machine is time consuming and expensive, making it impractical for iterative design purposes. The objectives of this paper were first, to evaluate whether a computational model using a wear factor consistent with the TKR material pair can predict accurate TKR damage measured in a simulator machine, and second, to investigate how choice of surface evolution method (fixed or variable step) and material model (linear or nonlinear) affect the prediction. An iterative computational damage model was constructed for a commercial knee implant in an AMTI simulator machine. The damage model combined a dynamic contact model with a surface evolution model to predict how wear plus creep progressively alter tibial insert geometry over multiple simulations. The computational framework was validated by predicting wear in a cylinder-on-plate system for which an analytical solution was derived. The implant damage model was evaluated for 5 million cycles of simulated gait using damage measurements made on the same implant in an AMTI machine. Using a pin-on-plate wear factor for the same material pair as the implant, the model predicted tibial insert wear volume to within 2% error and damage depths and areas to within 18% and 10% error, respectively. Choice of material model had little influence, while inclusion of surface evolution affected damage depth and area but not wear volume predictions. Surface evolution method was important only during the initial cycles, where variable step was needed to capture rapid geometry changes due to the creep. Overall, our results indicate that accurate TKR damage predictions can be made with a computational model using a constant wear factor obtained from pin-on-plate tests for the same material pair, and furthermore, that surface evolution method matters only during the initial "break in" period of the simulation.
Prediction of Indian Summer-Monsoon Onset Variability: A Season in Advance.

PubMed

Pradhan, Maheswar; Rao, A Suryachandra; Srivastava, Ankur; Dakate, Ashish; Salunke, Kiran; Shameera, K S

2017-10-27

Monsoon onset is an inherent transient phenomenon of Indian Summer Monsoon and it was never envisaged that this transience can be predicted at long lead times. Though onset is precipitous, its variability exhibits strong teleconnections with large scale forcing such as ENSO and IOD and hence may be predictable. Despite of the tremendous skill achieved by the state-of-the-art models in predicting such large scale processes, the prediction of monsoon onset variability by the models is still limited to just 2-3 weeks in advance. Using an objective definition of onset in a global coupled ocean-atmosphere model, it is shown that the skillful prediction of onset variability is feasible under seasonal prediction framework. The better representations/simulations of not only the large scale processes but also the synoptic and intraseasonal features during the evolution of monsoon onset are the comprehensions behind skillful simulation of monsoon onset variability. The changes observed in convection, tropospheric circulation and moisture availability prior to and after the onset are evidenced in model simulations, which resulted in high hit rate of early/delay in monsoon onset in the high resolution model.
Application of Anaerobic Digestion Model No. 1 for simulating anaerobic mesophilic sludge digestion

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

Mendes, Carlos, E-mail: carllosmendez@gmail.com; Esquerre, Karla, E-mail: karlaesquerre@ufba.br; Matos Queiroz, Luciano, E-mail: lmqueiroz@ufba.br

2015-01-15

Highlights: • The behavior of a anaerobic reactor was evaluated through modeling. • Parametric sensitivity analysis was used to select most sensitive of the ADM1. • The results indicate that the ADM1 was able to predict the experimental results. • Organic load rate above of 35 kg/m{sup 3} day affects the performance of the process. - Abstract: Improving anaerobic digestion of sewage sludge by monitoring common indicators such as volatile fatty acids (VFAs), gas composition and pH is a suitable solution for better sludge management. Modeling is an important tool to assess and to predict process performance. The present studymore » focuses on the application of the Anaerobic Digestion Model No. 1 (ADM1) to simulate the dynamic behavior of a reactor fed with sewage sludge under mesophilic conditions. Parametric sensitivity analysis is used to select the most sensitive ADM1 parameters for estimation using a numerical procedure while other parameters are applied without any modification to the original values presented in the ADM1 report. The results indicate that the ADM1 model after parameter estimation was able to predict the experimental results of effluent acetate, propionate, composites and biogas flows and pH with reasonable accuracy. The simulation of the effect of organic shock loading clearly showed that an organic shock loading rate above of 35 kg/m{sup 3} day affects the performance of the reactor. The results demonstrate that simulations can be helpful to support decisions on predicting the anaerobic digestion process of sewage sludge.« less
Smoothed particle hydrodynamics method for evaporating multiphase flows.

PubMed

Yang, Xiufeng; Kong, Song-Charng

2017-09-01

The smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows; however, its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum, and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. An evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. Alternative particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from the literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.
Design and experiment of vehicular charger AC/DC system based on predictive control algorithm

NASA Astrophysics Data System (ADS)

He, Guangbi; Quan, Shuhai; Lu, Yuzhang

2018-06-01

For the car charging stage rectifier uncontrollable system, this paper proposes a predictive control algorithm of DC/DC converter based on the prediction model, established by the state space average method and its prediction model, obtained by the optimal mathematical description of mathematical calculation, to analysis prediction algorithm by Simulink simulation. The design of the structure of the car charging, at the request of the rated output power and output voltage adjustable control circuit, the first stage is the three-phase uncontrolled rectifier DC voltage Ud through the filter capacitor, after by using double-phase interleaved buck-boost circuit with wide range output voltage required value, analyzing its working principle and the the parameters for the design and selection of components. The analysis of current ripple shows that the double staggered parallel connection has the advantages of reducing the output current ripple and reducing the loss. The simulation experiment of the whole charging circuit is carried out by software, and the result is in line with the design requirements of the system. Finally combining the soft with hardware circuit to achieve charging of the system according to the requirements, experimental platform proved the feasibility and effectiveness of the proposed predictive control algorithm based on the car charging of the system, which is consistent with the simulation results.
Assessment of the Ability of Contemporary Climate Models to Assess Adequately the Risk of Possible Regional Anomalies and Trends

NASA Astrophysics Data System (ADS)

Mokhov, I. I.

2018-04-01

The results describing the ability of contemporary global and regional climate models not only to assess the risk of general trends of changes but also to predict qualitatively new regional effects are presented. In particular, model simulations predicted spatially inhomogeneous changes in the wind and wave conditions in the Arctic basins, which have been confirmed in recent years. According to satellite and reanalysis data, a qualitative transition to the regime predicted by model simulations occurred about a decade ago.
Hardware-in-the-Loop Simulation of a Distribution System with Air Conditioners under Model Predictive Control: Preprint

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

Sparn, Bethany F; Ruth, Mark F; Krishnamurthy, Dheepak

Many have proposed that responsive load provided by distributed energy resources (DERs) and demand response (DR) are an option to provide flexibility to the grid and especially to distribution feeders. However, because responsive load involves a complex interplay between tariffs and DER and DR technologies, it is challenging to test and evaluate options without negatively impacting customers. This paper describes a hardware-in-the-loop (HIL) simulation system that has been developed to reduce the cost of evaluating the impact of advanced controllers (e.g., model predictive controllers) and technologies (e.g., responsive appliances). The HIL simulation system combines large-scale software simulation with a smallmore » set of representative building equipment hardware. It is used to perform HIL simulation of a distribution feeder and the loads on it under various tariff structures. In the reported HIL simulation, loads include many simulated air conditioners and one physical air conditioner. Independent model predictive controllers manage operations of all air conditioners under a time-of-use tariff. Results from this HIL simulation and a discussion of future development work of the system are presented.« less
Network Flow Simulation of Fluid Transients in Rocket Propulsion Systems

NASA Technical Reports Server (NTRS)

Bandyopadhyay, Alak; Hamill, Brian; Ramachandran, Narayanan; Majumdar, Alok

2011-01-01

Fluid transients, also known as water hammer, can have a significant impact on the design and operation of both spacecraft and launch vehicle propulsion systems. These transients often occur at system activation and shutdown. The pressure rise due to sudden opening and closing of valves of propulsion feed lines can cause serious damage during activation and shutdown of propulsion systems. During activation (valve opening) and shutdown (valve closing), pressure surges must be predicted accurately to ensure structural integrity of the propulsion system fluid network. In the current work, a network flow simulation software (Generalized Fluid System Simulation Program) based on Finite Volume Method has been used to predict the pressure surges in the feed line due to both valve closing and valve opening using two separate geometrical configurations. The valve opening pressure surge results are compared with experimental data available in the literature and the numerical results compared very well within reasonable accuracy (< 5%) for a wide range of inlet-to-initial pressure ratios. A Fast Fourier Transform is preformed on the pressure oscillations to predict the various modal frequencies of the pressure wave. The shutdown problem, i.e. valve closing problem, the simulation results are compared with the results of Method of Characteristics. Most rocket engines experience a longitudinal acceleration, known as "pogo" during the later stage of engine burn. In the shutdown example problem, an accumulator has been used in the feed system to demonstrate the "pogo" mitigation effects in the feed system of propellant. The simulation results using GFSSP compared very well with the results of Method of Characteristics.
Testing the skill of numerical hydraulic modeling to simulate spatiotemporal flooding patterns in the Logone floodplain, Cameroon

NASA Astrophysics Data System (ADS)

Fernández, Alfonso; Najafi, Mohammad Reza; Durand, Michael; Mark, Bryan G.; Moritz, Mark; Jung, Hahn Chul; Neal, Jeffrey; Shastry, Apoorva; Laborde, Sarah; Phang, Sui Chian; Hamilton, Ian M.; Xiao, Ningchuan

2016-08-01

Recent innovations in hydraulic modeling have enabled global simulation of rivers, including simulation of their coupled wetlands and floodplains. Accurate simulations of floodplains using these approaches may imply tremendous advances in global hydrologic studies and in biogeochemical cycling. One such innovation is to explicitly treat sub-grid channels within two-dimensional models, given only remotely sensed data in areas with limited data availability. However, predicting inundated area in floodplains using a sub-grid model has not been rigorously validated. In this study, we applied the LISFLOOD-FP hydraulic model using a sub-grid channel parameterization to simulate inundation dynamics on the Logone River floodplain, in northern Cameroon, from 2001 to 2007. Our goal was to determine whether floodplain dynamics could be simulated with sufficient accuracy to understand human and natural contributions to current and future inundation patterns. Model inputs in this data-sparse region include in situ river discharge, satellite-derived rainfall, and the shuttle radar topography mission (SRTM) floodplain elevation. We found that the model accurately simulated total floodplain inundation, with a Pearson correlation coefficient greater than 0.9, and RMSE less than 700 km2, compared to peak inundation greater than 6000 km2. Predicted discharge downstream of the floodplain matched measurements (Nash-Sutcliffe efficiency of 0.81), and indicated that net flow from the channel to the floodplain was modeled accurately. However, the spatial pattern of inundation was not well simulated, apparently due to uncertainties in SRTM elevations. We evaluated model results at 250, 500 and 1000-m spatial resolutions, and found that results are insensitive to spatial resolution. We also compared the model output against results from a run of LISFLOOD-FP in which the sub-grid channel parameterization was disabled, finding that the sub-grid parameterization simulated more realistic dynamics. These results suggest that analysis of global inundation is feasible using a sub-grid model, but that spatial patterns at sub-kilometer resolutions still need to be adequately predicted.
Application of two hydrologic models with different runoff mechanisms to a hillslope dominated watershed in the northeastern US: A comparison of HSPF and SMR

USGS Publications Warehouse

Johnson, M.S.; Coon, W.F.; Mehta, V.K.; Steenhuis, T.S.; Brooks, E.S.; Boll, J.

2003-01-01

Differences in the simulation of hydrologic processes by watershed models directly affect the accuracy of results. Surface runoff generation can be simulated as either: (1) infiltration-excess (or Hortonian) overland flow, or (2) saturation-excess overland flow. This study compared the Hydrological Simulation Program - FORTRAN (HSPF) and the Soil Moisture Routing (SMR) models, each representing one of these mechanisms. These two models were applied to a 102 km2 watershed in the upper part of the Irondequoit Creek basin in central New York State over a seven-year simulation period. The models differed in both the complexity of simulating snowmelt and baseflow processes as well as the detail in which the geographic information was preserved by each model. Despite their differences in structure and representation of hydrologic processes, the two models simulated streamflow with almost equal accuracy. Since streamflow is an integral response and depends mainly on the watershed water balance, this was not unexpected. Model efficiency values for the seven-year simulation period were 0.67 and 0.65 for SMR and HSPF, respectively. HSPF simulated winter streamflow slightly better than SMR as a result of its complex snowmelt routine, whereas SMR simulated summer flows better than HSPF as a result of its runoff and baseflow processes. An important difference between model results was the ability to predict the spatial distribution of soil moisture content. HSPF aggregates soil moisture content, which is generally related to a specific pervious land unit across the entire watershed, whereas SMR predictions of moisture content distribution are geographically specific and matched field observations reasonably well. Important is that the saturated area was predicted well by SMR and confirmed the validity of using saturation-excess mechanisms for this hillslope dominated watershed. ?? 2003 Elsevier B.V. All rights reserved.
Prediction of Thorough QT study results using action potential simulations based on ion channel screens.

PubMed

Mirams, Gary R; Davies, Mark R; Brough, Stephen J; Bridgland-Taylor, Matthew H; Cui, Yi; Gavaghan, David J; Abi-Gerges, Najah

2014-01-01

Detection of drug-induced pro-arrhythmic risk is a primary concern for pharmaceutical companies and regulators. Increased risk is linked to prolongation of the QT interval on the body surface ECG. Recent studies have shown that multiple ion channel interactions can be required to predict changes in ventricular repolarisation and therefore QT intervals. In this study we attempt to predict the result of the human clinical Thorough QT (TQT) study, using multiple ion channel screening which is available early in drug development. Ion current reduction was measured, in the presence of marketed drugs which have had a TQT study, for channels encoded by hERG, CaV1.2, NaV1.5, KCNQ1/MinK, and Kv4.3/KChIP2.2. The screen was performed on two platforms - IonWorks Quattro (all 5 channels, 34 compounds), and IonWorks Barracuda (hERG & CaV1.2, 26 compounds). Concentration-effect curves were fitted to the resulting data, and used to calculate a percentage reduction in each current at a given concentration. Action potential simulations were then performed using the ten Tusscher and Panfilov (2006), Grandi et al. (2010) and O'Hara et al. (2011) human ventricular action potential models, pacing at 1Hz and running to steady state, for a range of concentrations. We compared simulated action potential duration predictions with the QT prolongation observed in the TQT studies. At the estimated concentrations, simulations tended to underestimate any observed QT prolongation. When considering a wider range of concentrations, and conventional patch clamp rather than screening data for hERG, prolongation of ≥5ms was predicted with up to 79% sensitivity and 100% specificity. This study provides a proof-of-principle for the prediction of human TQT study results using data available early in drug development. We highlight a number of areas that need refinement to improve the method's predictive power, but the results suggest that such approaches will provide a useful tool in cardiac safety assessment. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.
Chemical Transformation Simulator

EPA Science Inventory

The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental sy...
Investigation of blast-induced traumatic brain injury.

PubMed

Taylor, Paul A; Ludwigsen, John S; Ford, Corey C

2014-01-01

Many troops deployed in Iraq and Afghanistan have sustained blast-related, closed-head injuries from being within non-lethal distance of detonated explosive devices. Little is known, however, about the mechanisms associated with blast exposure that give rise to traumatic brain injury (TBI). This study attempts to identify the precise conditions of focused stress wave energy within the brain, resulting from blast exposure, which will correlate with a threshold for persistent brain injury. This study developed and validated a set of modelling tools to simulate blast loading to the human head. Using these tools, the blast-induced, early-time intracranial wave motions that lead to focal brain damage were simulated. The simulations predict the deposition of three distinct wave energy components, two of which can be related to injury-inducing mechanisms, namely cavitation and shear. Furthermore, the results suggest that the spatial distributions of these damaging energy components are independent of blast direction. The predictions reported herein will simplify efforts to correlate simulation predictions with clinical measures of TBI and aid in the development of protective headwear.
A Microstructure-Based Constitutive Model for Superplastic Forming

NASA Astrophysics Data System (ADS)

Jafari Nedoushan, Reza; Farzin, Mahmoud; Mashayekhi, Mohammad; Banabic, Dorel

2012-11-01

A constitutive model is proposed for simulations of hot metal forming processes. This model is constructed based on dominant mechanisms that take part in hot forming and includes intergranular deformation, grain boundary sliding, and grain boundary diffusion. A Taylor type polycrystalline model is used to predict intergranular deformation. Previous works on grain boundary sliding and grain boundary diffusion are extended to drive three-dimensional macro stress-strain rate relationships for each mechanism. In these relationships, the effect of grain size is also taken into account. The proposed model is first used to simulate step strain-rate tests and the results are compared with experimental data. It is shown that the model can be used to predict flow stresses for various grain sizes and strain rates. The yield locus is then predicted for multiaxial stress states, and it is observed that it is very close to the von Mises yield criterion. It is also shown that the proposed model can be directly used to simulate hot forming processes. Bulge forming process and gas pressure tray forming are simulated, and the results are compared with experimental data.
Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

DOE PAGES

Christon, Mark A.; Lu, Roger; Bakosi, Jozsef; ...

2016-10-01

Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuelmore » rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Furthermore, robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.« less

Large-eddy simulation, fuel rod vibration and grid-to-rod fretting in pressurized water reactors

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

Christon, Mark A.; Lu, Roger; Bakosi, Jozsef

Grid-to-rod fretting (GTRF) in pressurized water reactors is a flow-induced vibration phenomenon that results in wear and fretting of the cladding material on fuel rods. GTRF is responsible for over 70% of the fuel failures in pressurized water reactors in the United States. Predicting the GTRF wear and concomitant interval between failures is important because of the large costs associated with reactor shutdown and replacement of fuel rod assemblies. The GTRF-induced wear process involves turbulent flow, mechanical vibration, tribology, and time-varying irradiated material properties in complex fuel assembly geometries. This paper presents a new approach for predicting GTRF induced fuelmore » rod wear that uses high-resolution implicit large-eddy simulation to drive nonlinear transient dynamics computations. The GTRF fluid–structure problem is separated into the simulation of the turbulent flow field in the complex-geometry fuel-rod bundles using implicit large-eddy simulation, the calculation of statistics of the resulting fluctuating structural forces, and the nonlinear transient dynamics analysis of the fuel rod. Ultimately, the methods developed here, can be used, in conjunction with operational management, to improve reactor core designs in which fuel rod failures are minimized or potentially eliminated. Furthermore, robustness of the behavior of both the structural forces computed from the turbulent flow simulations and the results from the transient dynamics analyses highlight the progress made towards achieving a predictive simulation capability for the GTRF problem.« less
Hybrid Large-Eddy/Reynolds-Averaged Simulation of a Supersonic Cavity Using VULCAN

NASA Technical Reports Server (NTRS)

Quinlan, Jesse; McDaniel, James; Baurle, Robert A.

2013-01-01

Simulations of a supersonic recessed-cavity flow are performed using a hybrid large-eddy/Reynolds-averaged simulation approach utilizing an inflow turbulence recycling procedure and hybridized inviscid flux scheme. Calorically perfect air enters a three-dimensional domain at a free stream Mach number of 2.92. Simulations are performed to assess grid sensitivity of the solution, efficacy of the turbulence recycling, and the effect of the shock sensor used with the hybridized inviscid flux scheme. Analysis of the turbulent boundary layer upstream of the rearward-facing step for each case indicates excellent agreement with theoretical predictions. Mean velocity and pressure results are compared to Reynolds-averaged simulations and experimental data for each case and indicate good agreement on the finest grid. Simulations are repeated on a coarsened grid, and results indicate strong grid density sensitivity. Simulations are performed with and without inflow turbulence recycling on the coarse grid to isolate the effect of the recycling procedure, which is demonstrably critical to capturing the relevant shear layer dynamics. Shock sensor formulations of Ducros and Larsson are found to predict mean flow statistics equally well.
Lunar gravitational field estimation and the effects of mismodeling upon lunar satellite orbit prediction. M.S. Thesis

NASA Technical Reports Server (NTRS)

Davis, John H.

1993-01-01

Lunar spherical harmonic gravity coefficients are estimated from simulated observations of a near-circular low altitude polar orbiter disturbed by lunar mascons. Lunar gravity sensing missions using earth-based nearside observations with and without satellite-based far-side observations are simulated and least squares maximum likelihood estimates are developed for spherical harmonic expansion fit models. Simulations and parameter estimations are performed by a modified version of the Smithsonian Astrophysical Observatory's Planetary Ephemeris Program. Two different lunar spacecraft mission phases are simulated to evaluate the estimated fit models. Results for predicting state covariances one orbit ahead are presented along with the state errors resulting from the mismodeled gravity field. The position errors from planning a lunar landing maneuver with a mismodeled gravity field are also presented. These simulations clearly demonstrate the need to include observations of satellite motion over the far side in estimating the lunar gravity field. The simulations also illustrate that the eighth degree and order expansions used in the simulated fits were unable to adequately model lunar mascons.
Prediction of sound transmission loss through multilayered panels by using Gaussian distribution of directional incident energy

PubMed

Kang; Ih; Kim; Kim

2000-03-01

In this study, a new prediction method is suggested for sound transmission loss (STL) of multilayered panels of infinite extent. Conventional methods such as random or field incidence approach often given significant discrepancies in predicting STL of multilayered panels when compared with the experiments. In this paper, appropriate directional distributions of incident energy to predict the STL of multilayered panels are proposed. In order to find a weighting function to represent the directional distribution of incident energy on the wall in a reverberation chamber, numerical simulations by using a ray-tracing technique are carried out. Simulation results reveal that the directional distribution can be approximately expressed by the Gaussian distribution function in terms of the angle of incidence. The Gaussian function is applied to predict the STL of various multilayered panel configurations as well as single panels. The compared results between the measurement and the prediction show good agreements, which validate the proposed Gaussian function approach.
Structure prediction and molecular simulation of gases diffusion pathways in hydrogenase.

PubMed

Sundaram, Shanthy; Tripathi, Ashutosh; Gupta, Vipul

2010-10-06

Although hydrogen is considered to be one of the most promising future energy sources and the technical aspects involved in using it have advanced considerably, the future supply of hydrogen from renewable sources is still unsolved. The [Fe]- hydrogenase enzymes are highly efficient H(2) catalysts found in ecologically and phylogenetically diverse microorganisms, including the photosynthetic green alga, Chlamydomonas reinhardtii. While these enzymes can occur in several forms, H(2) catalysis takes place at a unique [FeS] prosthetic group or H-cluster, located at the active site. 3D structure of the protein hydA1 hydrogenase from Chlamydomonas reinhardtti was predicted using the MODELER 8v2 software. Conserved region was depicted from the NCBI CDD Search. Template selection was done on the basis NCBI BLAST results. For single template 1FEH was used and for multiple templates 1FEH and 1HFE were used. The result of the Homology modeling was verified by uploading the file to SAVS server. On the basis of the SAVS result 3D structure predicted using single template was chosen for performing molecular simulation. For performing molecular simulation three strategies were used. First the molecular simulation of the protein was performed in solvated box containing bulk water. Then 100 H(2) molecules were randomly inserted in the solvated box and two simulations of 50 and 100 ps were performed. Similarly 100 O(2) molecules were randomly placed in the solvated box and again 50 and 100 ps simulation were performed. Energy minimization was performed before each simulation was performed. Conformations were saved after each simulation. Analysis of the gas diffusion was done on the basis of RMSD, Radius of Gyration and no. of gas molecule/ps plot.
Large-Eddy / Reynolds-Averaged Navier-Stokes Simulations of a Dual-Mode Scramjet Combustor

NASA Technical Reports Server (NTRS)

Fulton, Jesse A.; Edwards, Jack R.; Hassan, Hassan A.; Rockwell, Robert; Goyne, Christopher; McDaniel, James; Smith, Chad; Cutler, Andrew; Johansen, Craig; Danehy, Paul M.;

2012-01-01

Numerical simulations of reacting and non-reacting flows within a scramjet combustor configuration experimentally mapped at the University of Virginia s Scramjet Combustion Facility (operating with Configuration A ) are described in this paper. Reynolds-Averaged Navier-Stokes (RANS) and hybrid Large Eddy Simulation / Reynolds-Averaged Navier-Stokes (LES / RANS) methods are utilized, with the intent of comparing essentially blind predictions with results from non-intrusive flow-field measurement methods including coherent anti-Stokes Raman spectroscopy (CARS), hydroxyl radical planar laser-induced fluorescence (OH-PLIF), stereoscopic particle image velocimetry (SPIV), wavelength modulation spectroscopy (WMS), and focusing Schlieren. NC State's REACTMB solver was used both for RANS and LES / RANS, along with a 9-species, 19- reaction H2-air kinetics mechanism by Jachimowski. Inviscid fluxes were evaluated using Edwards LDFSS flux-splitting scheme, and the Menter BSL turbulence model was utilized in both full-domain RANS simulations and as the unsteady RANS portion of the LES / RANS closure. Simulations were executed and compared with experiment at two equivalence ratios, PHI = 0.17 and PHI = 0.34. Results show that the PHI = 0.17 flame is hotter near the injector while the PHI = 0.34 flame is displaced further downstream in the combustor, though it is still anchored to the injector. Reactant mixing was predicted to be much better at the lower equivalence ratio. The LES / RANS model appears to predict lower overall heat release compared to RANS (at least for PHI = 0.17), and its capability to capture the direct effects of larger turbulent eddies leads to much better predictions of reactant mixing and combustion in the flame stabilization region downstream of the fuel injector. Numerical results from the LES/RANS model also show very good agreement with OH-PLIF and SPIV measurements. An un-damped long-wave oscillation of the pre-combustion shock train, which caused convergence problems in some RANS simulations, was also captured in LES / RANS simulations, which were able to accommodate its effects accurately.

Numerical Simulation of Thin Film Breakup on Nonwettable Surfaces

NASA Astrophysics Data System (ADS)

Suzzi, N.; Croce, G.

2017-01-01

When a continuous film flows on a nonwettable substrate surface, it may break up, with the consequent formation of a dry-patch. The actual shape of the resulting water layer is of great interest in several engineering applications, from in-flight icing simulation to finned dehumidifier behavior modeling. Here, a 2D numerical solver for the prediction of film flow behavior is presented. The effect of the contact line is introduced via the disjoining pressure terms, and both gravity and shear are included in the formulation. The code is validated with literature experimental data for the case of a stationary dry-patch on an inclined plane. Detailed numerical results are compared with literature simplified model prediction. Numerical simulation are then performed in order to predict the threshold value of the film thickness allowing for film breakup and to analyze the dependence of the dynamic contact angle on film velocity and position along the contact line. Those informations will be useful in order to efficiently predict more complex configuration involving multiple breakups on arbitrarily curved substrate surfaces (as those involved in in-flight icing phenomena on aircraft).
Assimilation of Satellite to Improve Cloud Simulation in Wrf Model

NASA Astrophysics Data System (ADS)

Park, Y. H.; Pour Biazar, A.; McNider, R. T.

2012-12-01

A simple approach has been introduced to improve cloud simulation spatially and temporally in a meteorological model. The first step for this approach is to use Geostationary Operational Environmental Satellite (GOES) observations to identify clouds and estimate the clouds structure. Then by comparing GOES observations to model cloud field, we identify areas in which model has under-predicted or over-predicted clouds. Next, by introducing subsidence in areas with over-prediction and lifting in areas with under-prediction, erroneous clouds are removed and new clouds are formed. The technique estimates a vertical velocity needed for the cloud correction and then uses a one dimensional variation schemes (1D_Var) to calculate the horizontal divergence components and the consequent horizontal wind components needed to sustain such vertical velocity. Finally, the new horizontal winds are provided as a nudging field to the model. This nudging provides the dynamical support needed to create/clear clouds in a sustainable manner. The technique was implemented and tested in the Weather Research and Forecast (WRF) Model and resulted in substantial improvement in model simulated clouds. Some of the results are presented here.
Electrochemical carbon dioxide concentrator: Math model

NASA Technical Reports Server (NTRS)

Marshall, R. D.; Schubert, F. H.; Carlson, J. N.

1973-01-01

A steady state computer simulation model of an Electrochemical Depolarized Carbon Dioxide Concentrator (EDC) has been developed. The mathematical model combines EDC heat and mass balance equations with empirical correlations derived from experimental data to describe EDC performance as a function of the operating parameters involved. The model is capable of accurately predicting performance over EDC operating ranges. Model simulation results agree with the experimental data obtained over the prediction range.
Coupling model of aerobic waste degradation considering temperature, initial moisture content and air injection volume.

PubMed

Ma, Jun; Liu, Lei; Ge, Sai; Xue, Qiang; Li, Jiangshan; Wan, Yong; Hui, Xinminnan

2018-03-01

A quantitative description of aerobic waste degradation is important in evaluating landfill waste stability and economic management. This research aimed to develop a coupling model to predict the degree of aerobic waste degradation. On the basis of the first-order kinetic equation and the law of conservation of mass, we first developed the coupling model of aerobic waste degradation that considered temperature, initial moisture content and air injection volume to simulate and predict the chemical oxygen demand in the leachate. Three different laboratory experiments on aerobic waste degradation were simulated to test the model applicability. Parameter sensitivity analyses were conducted to evaluate the reliability of parameters. The coupling model can simulate aerobic waste degradation, and the obtained simulation agreed with the corresponding results of the experiment. Comparison of the experiment and simulation demonstrated that the coupling model is a new approach to predict aerobic waste degradation and can be considered as the basis for selecting the economic air injection volume and appropriate management in the future.
Towards Bridging the Gaps in Holistic Transition Prediction via Numerical Simulations

NASA Technical Reports Server (NTRS)

Choudhari, Meelan M.; Li, Fei; Duan, Lian; Chang, Chau-Lyan; Carpenter, Mark H.; Streett, Craig L.; Malik, Mujeeb R.

2013-01-01

The economic and environmental benefits of laminar flow technology via reduced fuel burn of subsonic and supersonic aircraft cannot be realized without minimizing the uncertainty in drag prediction in general and transition prediction in particular. Transition research under NASA's Aeronautical Sciences Project seeks to develop a validated set of variable fidelity prediction tools with known strengths and limitations, so as to enable "sufficiently" accurate transition prediction and practical transition control for future vehicle concepts. This paper provides a summary of selected research activities targeting the current gaps in high-fidelity transition prediction, specifically those related to the receptivity and laminar breakdown phases of crossflow induced transition in a subsonic swept-wing boundary layer. The results of direct numerical simulations are used to obtain an enhanced understanding of the laminar breakdown region as well as to validate reduced order prediction methods.
Numerical Simulation of High-Speed Combustion Processes in Scramjet Configurations

NASA Astrophysics Data System (ADS)

Potturi, Amarnatha Sarma

Flows through scramjet configurations are simulated using hybrid large-eddy simulation / Reynolds-averaged Navier-Stokes techniques. Present study is performed in three parts: parametric studies to determine the sensitivities of the predictions to modeling and algorithmic variations; formulation, implementation, and testing of several subgrid closures aimed at modeling filtered species production rates, which account for turbulence-chemistry interactions in a finite rate chemistry large-eddy simulation framework; and as a final assessment of the complete methodology, cavity-stabilized ethylene combustion is simulated. Throughout the present study, emphasis is placed on characterizing facility-specific effects, since they can have a significant influence on the numerical solution. In Part One, non-reactive and reactive flows through a model scramjet combustor with a wedge shaped injector are simulated. Different grids, flux reconstruction methods, reaction mechanisms, and inflow boundary conditions are used. To enhance fuel-air mixing, a synthetic eddy method is used to generate turbulence in the injector boundary layers and the hydrogen jets. The results show that in all the cases a lifted flame is predicted with varying standoff distances, heat releases, and shapes. In Part Two, the subgrid closures for modeling the filtered species production rates are tested on two different scramjet configurations with fundamentally different flow patterns and flame structures, one with the wedge shaped injector placed at the center of the combustor section (first, used in Part One), another with a three-dimensional ramp injector located on the upper wall of the combustor section (second). While the impact of these closures on the flow through the first configuration is insignificant, they have a more pronounced effect on the flow through the second configuration. Error analysis and performance quantification of these closures reveal that, relative to a baseline model, two of the closures improve the accuracy of the predictions, but the degree of improvement is quite modest. Also, from a cost-benefit perspective none of the models are a significant improvement over the 'laminar-chemistry' closure (where turbulence-chemistry interactions are ignored), for the configurations tested and the mesh resolutions employed. In Part Three, reactive flow through an ethylene fueled cavity flameholder is simulated using 14- and 22-species ethylene oxidation mechanisms, and the synthetic eddy method (used in Part Two) is used to introduce turbulence at the inflow plane of the flameholder. For an equivalence ratio of 0.15, the 14-species mechanism resulted in a flame blow-out, and the 22-species mechanism predicted a cavity stabilized flame. Results predicted using the 22-species mechanism compare well with the experimental data, especially, water mole-fraction distribution and pressure along the upper wall of the combustor. In general, the predictions show excellent agreement with experimental data within the cavity region; further downstream, experimental results suggest that the heat release is over-predicted in the simulations.
High-Throughput Analysis of Ovarian Cycle Disruption by Mixtures of Aromatase Inhibitors

PubMed Central

Golbamaki-Bakhtyari, Nazanin; Kovarich, Simona; Tebby, Cleo; Gabb, Henry A.; Lemazurier, Emmanuel

2017-01-01

Background: Combining computational toxicology with ExpoCast exposure estimates and ToxCast™ assay data gives us access to predictions of human health risks stemming from exposures to chemical mixtures. Objectives: We explored, through mathematical modeling and simulations, the size of potential effects of random mixtures of aromatase inhibitors on the dynamics of women's menstrual cycles. Methods: We simulated random exposures to millions of potential mixtures of 86 aromatase inhibitors. A pharmacokinetic model of intake and disposition of the chemicals predicted their internal concentration as a function of time (up to 2 y). A ToxCast™ aromatase assay provided concentration–inhibition relationships for each chemical. The resulting total aromatase inhibition was input to a mathematical model of the hormonal hypothalamus–pituitary–ovarian control of ovulation in women. Results: Above 10% inhibition of estradiol synthesis by aromatase inhibitors, noticeable (eventually reversible) effects on ovulation were predicted. Exposures to individual chemicals never led to such effects. In our best estimate, ∼10% of the combined exposures simulated had mild to catastrophic impacts on ovulation. A lower bound on that figure, obtained using an optimistic exposure scenario, was 0.3%. Conclusions: These results demonstrate the possibility to predict large-scale mixture effects for endocrine disrupters with a predictive toxicology approach that is suitable for high-throughput ranking and risk assessment. The size of the effects predicted is consistent with an increased risk of infertility in women from everyday exposures to our chemical environment. https://doi.org/10.1289/EHP742 PMID:28886606
Thermal vibration of rectangular single-layered black phosphorus predicted by orthotropic plate model

NASA Astrophysics Data System (ADS)

Zhang, Yiqing; Wang, Lifeng; Jiang, Jingnong

2018-03-01

Vibrational behavior is very important for nanostructure-based resonators. In this work, an orthotropic plate model together with a molecular dynamics (MD) simulation is used to investigate the thermal vibration of rectangular single-layered black phosphorus (SLBP). Two bending stiffness, two Poisson's ratios, and one shear modulus of SLBP are calculated using the MD simulation. The natural frequency of the SLBP predicted by the orthotropic plate model agrees with the one obtained from the MD simulation very well. The root of mean squared (RMS) amplitude of the SLBP is obtained by MD simulation and the orthotropic plate model considering the law of energy equipartition. The RMS amplitude of the thermal vibration of the SLBP is predicted well by the orthotropic plate model compared to the MD results. Furthermore, the thermal vibration of the SLBP with an initial stress is also well-described by the orthotropic plate model.
An investigation of the information propagation and entropy transport aspects of Stirling machine numerical simulation

NASA Technical Reports Server (NTRS)

Goldberg, Louis F.

1992-01-01

Aspects of the information propagation modeling behavior of integral machine computer simulation programs are investigated in terms of a transmission line. In particular, the effects of pressure-linking and temporal integration algorithms on the amplitude ratio and phase angle predictions are compared against experimental and closed-form analytic data. It is concluded that the discretized, first order conservation balances may not be adequate for modeling information propagation effects at characteristic numbers less than about 24. An entropy transport equation suitable for generalized use in Stirling machine simulation is developed. The equation is evaluated by including it in a simulation of an incompressible oscillating flow apparatus designed to demonstrate the effect of flow oscillations on the enhancement of thermal diffusion. Numerical false diffusion is found to be a major factor inhibiting validation of the simulation predictions with experimental and closed-form analytic data. A generalized false diffusion correction algorithm is developed which allows the numerical results to match their analytic counterparts. Under these conditions, the simulation yields entropy predictions which satisfy Clausius' inequality.
Characterizing bias correction uncertainty in wheat yield predictions

NASA Astrophysics Data System (ADS)

Ortiz, Andrea Monica; Jones, Julie; Freckleton, Robert; Scaife, Adam

2017-04-01

Farming systems are under increased pressure due to current and future climate change, variability and extremes. Research on the impacts of climate change on crop production typically rely on the output of complex Global and Regional Climate Models, which are used as input to crop impact models. Yield predictions from these top-down approaches can have high uncertainty for several reasons, including diverse model construction and parameterization, future emissions scenarios, and inherent or response uncertainty. These uncertainties propagate down each step of the 'cascade of uncertainty' that flows from climate input to impact predictions, leading to yield predictions that may be too complex for their intended use in practical adaptation options. In addition to uncertainty from impact models, uncertainty can also stem from the intermediate steps that are used in impact studies to adjust climate model simulations to become more realistic when compared to observations, or to correct the spatial or temporal resolution of climate simulations, which are often not directly applicable as input into impact models. These important steps of bias correction or calibration also add uncertainty to final yield predictions, given the various approaches that exist to correct climate model simulations. In order to address how much uncertainty the choice of bias correction method can add to yield predictions, we use several evaluation runs from Regional Climate Models from the Coordinated Regional Downscaling Experiment over Europe (EURO-CORDEX) at different resolutions together with different bias correction methods (linear and variance scaling, power transformation, quantile-quantile mapping) as input to a statistical crop model for wheat, a staple European food crop. The objective of our work is to compare the resulting simulation-driven hindcasted wheat yields to climate observation-driven wheat yield hindcasts from the UK and Germany in order to determine ranges of yield uncertainty that result from different climate model simulation input and bias correction methods. We simulate wheat yields using a General Linear Model that includes the effects of seasonal maximum temperatures and precipitation, since wheat is sensitive to heat stress during important developmental stages. We use the same statistical model to predict future wheat yields using the recently available bias-corrected simulations of EURO-CORDEX-Adjust. While statistical models are often criticized for their lack of complexity, an advantage is that we are here able to consider only the effect of the choice of climate model, resolution or bias correction method on yield. Initial results using both past and future bias-corrected climate simulations with a process-based model will also be presented. Through these methods, we make recommendations in preparing climate model output for crop models.
Use of multiple picosecond high-mass molecular dynamics simulations to predict crystallographic B-factors of folded globular proteins.

PubMed

Pang, Yuan-Ping

2016-09-01

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B-factors. This article reports improved B-factor prediction achieved by sampling the atomic positional fluctuations in multiple picosecond molecular dynamics simulations that use uniformly increased atomic masses by 100-fold to increase time resolution. Using the third immunoglobulin-binding domain of protein G, bovine pancreatic trypsin inhibitor, ubiquitin, and lysozyme as model systems, the B-factor root mean square deviations (mean ± standard error) of these proteins were 3.1 ± 0.2-9 ± 1 Å 2 for Cα and 7.3 ± 0.9-9.6 ± 0.2 Å 2 for Cγ, when the sampling was done for each of these proteins over 20 distinct, independent, and 50-picosecond high-mass molecular dynamics simulations with AMBER forcefield FF12MC or FF14SB. These results suggest that sampling the atomic positional fluctuations in multiple picosecond high-mass molecular dynamics simulations may be conducive to a priori prediction of crystallographic B-factors of a folded globular protein.
Strong ground motion prediction using virtual earthquakes.

PubMed

Denolle, M A; Dunham, E M; Prieto, G A; Beroza, G C

2014-01-24

Sedimentary basins increase the damaging effects of earthquakes by trapping and amplifying seismic waves. Simulations of seismic wave propagation in sedimentary basins capture this effect; however, there exists no method to validate these results for earthquakes that have not yet occurred. We present a new approach for ground motion prediction that uses the ambient seismic field. We apply our method to a suite of magnitude 7 scenario earthquakes on the southern San Andreas fault and compare our ground motion predictions with simulations. Both methods find strong amplification and coupling of source and structure effects, but they predict substantially different shaking patterns across the Los Angeles Basin. The virtual earthquake approach provides a new approach for predicting long-period strong ground motion.
Slug sizing/slug volume prediction, state of the art review and simulation

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

Burke, N.E.; Kashou, S.F.

1995-12-01

Slug flow is a flow pattern commonly encountered in offshore multiphase flowlines. It is characterized by an alternate flow of liquid slugs and gas pockets, resulting in an unsteady hydrodynamic behavior. All important design variables, such as slug length and slug frequency, liquid holdup, and pressure drop, vary with time and this makes the prediction of slug flow characteristics both difficult and challenging. This paper reviews the state of the art methods in slug catcher sizing and slug volume predictions. In addition, history matching of measured slug flow data is performed using the OLGA transient simulator. This paper reviews themore » design factors that impact slug catcher sizing during steady state, during transient, during pigging, and during operations under a process control system. The slug tracking option of the OLGA simulator is applied to predict the slug length and the slug volume during a field operation. This paper will also comment on the performance of common empirical slug prediction correlations.« less
Slug-sizing/slug-volume prediction: State of the art review and simulation

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

Burke, N.E.; Kashou, S.F.

1996-08-01

Slug flow is a flow pattern commonly encountered in offshore multiphase flowlines. It is characterized by an alternate flow of liquid slugs and gas pockets, resulting in an unsteady hydrodynamic behavior. All important design variables, such as slug length and slug frequency, liquid holdup, and pressure drop, vary with time and this makes the prediction of slug flow characteristics both difficult and challenging. This paper reviews the state of the art methods in slug-catcher sizing and slug-volume predictions. In addition, history matching of measured slug flow data is performed using the OLGA transient simulator. This paper reviews the design factorsmore » that impact slug-catcher sizing during steady state, during transient, during pigging, and during operations under a process-control system. The slug-tracking option of the simulator is applied to predict the slug length and the slug volume during a field operation. This paper will also comment on the performance of common empirical slug-prediction correlations.« less

A simulation of dementia epidemiology and resource use in Australia.

PubMed

Standfield, Lachlan B; Comans, Tracy; Scuffham, Paul

2018-06-01

The number of people in the developed world who have dementia is predicted to rise markedly. This study presents a validated predictive model to assist decision-makers to determine this population's future resource requirements and target scarce health and welfare resources appropriately. A novel individual patient discrete event simulation was developed to estimate the future prevalence of dementia and related health and welfare resource use in Australia. When compared to other published results, the simulation generated valid estimates of dementia prevalence and resource use. The analysis predicted 298,000, 387,000 and 928,000 persons in Australia will have dementia in 2011, 2020 and 2050, respectively. Health and welfare resource use increased markedly over the simulated time-horizon and was affected by capacity constraints. This simulation provides useful estimates of future demands on dementia-related services allowing the exploration of the effects of capacity constraints. Implications for public health: The model demonstrates that under-resourcing of residential aged care may lead to inappropriate and inefficient use of hospital resources. To avoid these capacity constraints it is predicted that the number of aged care beds for persons with dementia will need to increase more than threefold from 2011 to 2050. © 2017 The Authors.
Potential Predictability of U.S. Summer Climate with "Perfect" Soil Moisture

NASA Technical Reports Server (NTRS)

Yang, Fanglin; Kumar, Arun; Lau, K.-M.

2004-01-01

The potential predictability of surface-air temperature and precipitation over the United States continent was assessed for a GCM forced by observed sea surface temperatures and an estimate of observed ground soil moisture contents. The latter was obtained by substituting the GCM simulated precipitation, which is used to drive the GCM's land-surface component, with observed pentad-mean precipitation at each time step of the model's integration. With this substitution, the simulated soil moisture correlates well with an independent estimate of observed soil moisture in all seasons over the entire US continent. Significant enhancements on the predictability of surface-air temperature and precipitation were found in boreal late spring and summer over the US continent. Anomalous pattern correlations of precipitation and surface-air temperature over the US continent in the June-July-August season averaged for the 1979-2000 period increased from 0.01 and 0.06 for the GCM simulations without precipitation substitution to 0.23 and 0.3 1, respectively, for the simulations with precipitation substitution. Results provide an estimate for the limits of potential predictability if soil moisture variability is to be perfectly predicted. However, this estimate may be model dependent, and needs to be substantiated by other modeling groups.
A method for obtaining a statistically stationary turbulent free shear flow

NASA Technical Reports Server (NTRS)

Timson, Stephen F.; Lele, S. K.; Moser, R. D.

1994-01-01

The long-term goal of the current research is the study of Large-Eddy Simulation (LES) as a tool for aeroacoustics. New algorithms and developments in computer hardware are making possible a new generation of tools for aeroacoustic predictions, which rely on the physics of the flow rather than empirical knowledge. LES, in conjunction with an acoustic analogy, holds the promise of predicting the statistics of noise radiated to the far-field of a turbulent flow. LES's predictive ability will be tested through extensive comparison of acoustic predictions based on a Direct Numerical Simulation (DNS) and LES of the same flow, as well as a priori testing of DNS results. The method presented here is aimed at allowing simulation of a turbulent flow field that is both simple and amenable to acoustic predictions. A free shear flow is homogeneous in both the streamwise and spanwise directions and which is statistically stationary will be simulated using equations based on the Navier-Stokes equations with a small number of added terms. Studying a free shear flow eliminates the need to consider flow-surface interactions as an acoustic source. The homogeneous directions and the flow's statistically stationary nature greatly simplify the application of an acoustic analogy.
Adaptive control of theophylline therapy: importance of blood sampling times.

PubMed

D'Argenio, D Z; Khakmahd, K

1983-10-01

A two-observation protocol for estimating theophylline clearance during a constant-rate intravenous infusion is used to examine the importance of blood sampling schedules with regard to the information content of resulting concentration data. Guided by a theory for calculating maximally informative sample times, population simulations are used to assess the effect of specific sampling times on the precision of resulting clearance estimates and subsequent predictions of theophylline plasma concentrations. The simulations incorporated noise terms for intersubject variability, dosing errors, sample collection errors, and assay error. Clearance was estimated using Chiou's method, least squares, and a Bayesian estimation procedure. The results of these simulations suggest that clinically significant estimation and prediction errors may result when using the above two-point protocol for estimating theophylline clearance if the time separating the two blood samples is less than one population mean elimination half-life.
ShinyGPAS: interactive genomic prediction accuracy simulator based on deterministic formulas.

PubMed

Morota, Gota

2017-12-20

Deterministic formulas for the accuracy of genomic predictions highlight the relationships among prediction accuracy and potential factors influencing prediction accuracy prior to performing computationally intensive cross-validation. Visualizing such deterministic formulas in an interactive manner may lead to a better understanding of how genetic factors control prediction accuracy. The software to simulate deterministic formulas for genomic prediction accuracy was implemented in R and encapsulated as a web-based Shiny application. Shiny genomic prediction accuracy simulator (ShinyGPAS) simulates various deterministic formulas and delivers dynamic scatter plots of prediction accuracy versus genetic factors impacting prediction accuracy, while requiring only mouse navigation in a web browser. ShinyGPAS is available at: https://chikudaisei.shinyapps.io/shinygpas/ . ShinyGPAS is a shiny-based interactive genomic prediction accuracy simulator using deterministic formulas. It can be used for interactively exploring potential factors that influence prediction accuracy in genome-enabled prediction, simulating achievable prediction accuracy prior to genotyping individuals, or supporting in-class teaching. ShinyGPAS is open source software and it is hosted online as a freely available web-based resource with an intuitive graphical user interface.
Coupled thermal stress simulations of ductile tearing

DOE PAGES

Neilsen, Michael K.; Dion, Kristin

2016-03-01

Predictions for ductile tearing of a geometrically complex Ti-6Al-4V plate were generated using a Unified Creep Plasticity Damage model in fully coupled thermal stress simulations. Uniaxial tension and butterfly shear tests performed at displacement rates of 0.0254 and 25.4 mm/s were also simulated. Results from these simulations revealed that the material temperature increase due to plastic work can have a dramatic effect on material ductility predictions in materials that exhibit little strain hardening. Furthermore, this occurs because the temperature increase causes the apparent hardening of the material to decrease which leads to the initiation of deformation localization and subsequent ductilemore » tearing earlier in the loading process.« less
HEBS and Binary 1-sinc masks simulations, HCIT experiments and results

NASA Technical Reports Server (NTRS)

Balasubramanian, Bala K.; Hoppe, Dan; Wilson, Dan; Echternach, Pierre; Trauger, John; Halverson, Peter; Niessner, Al; Shi, Fang; Lowman, Andrew

2005-01-01

Based on preliminary experiments and results with a binary 1-sinc mask in the HCIT early in August 2004, we planned for a detailed experiment to compare the performance of HEBS and Binary masks under nearly identical conditions in the HCIT. This report details the design and fabrication of the masks, simulated predictions, and experimental results.
Model-data assimilation of multiple phenological observations to constrain and predict leaf area index.

PubMed

Viskari, Toni; Hardiman, Brady; Desai, Ankur R; Dietze, Michael C

2015-03-01

Our limited ability to accurately simulate leaf phenology is a leading source of uncertainty in models of ecosystem carbon cycling. We evaluate if continuously updating canopy state variables with observations is beneficial for predicting phenological events. We employed ensemble adjustment Kalman filter (EAKF) to update predictions of leaf area index (LAI) and leaf extension using tower-based photosynthetically active radiation (PAR) and moderate resolution imaging spectrometer (MODIS) data for 2002-2005 at Willow Creek, Wisconsin, USA, a mature, even-aged, northern hardwood, deciduous forest. The ecosystem demography model version 2 (ED2) was used as the prediction model, forced by offline climate data. EAKF successfully incorporated information from both the observations and model predictions weighted by their respective uncertainties. The resulting. estimate reproduced the observed leaf phenological cycle in the spring and the fall better than a parametric model prediction. These results indicate that during spring the observations contribute most in determining the correct bud-burst date, after which the model performs well, but accurately modeling fall leaf senesce requires continuous model updating from observations. While the predicted net ecosystem exchange (NEE) of CO2 precedes tower observations and unassimilated model predictions in the spring, overall the prediction follows observed NEE better than the model alone. Our results show state data assimilation successfully simulates the evolution of plant leaf phenology and improves model predictions of forest NEE.
Large eddy simulation for predicting turbulent heat transfer in gas turbines

PubMed Central

Tafti, Danesh K.; He, Long; Nagendra, K.

2014-01-01

Blade cooling technology will play a critical role in the next generation of propulsion and power generation gas turbines. Accurate prediction of blade metal temperature can avoid the use of excessive compressed bypass air and allow higher turbine inlet temperature, increasing fuel efficiency and decreasing emissions. Large eddy simulation (LES) has been established to predict heat transfer coefficients with good accuracy under various non-canonical flows, but is still limited to relatively simple geometries and low Reynolds numbers. It is envisioned that the projected increase in computational power combined with a drop in price-to-performance ratio will make system-level simulations using LES in complex blade geometries at engine conditions accessible to the design process in the coming one to two decades. In making this possible, two key challenges are addressed in this paper: working with complex intricate blade geometries and simulating high-Reynolds-number (Re) flows. It is proposed to use the immersed boundary method (IBM) combined with LES wall functions. A ribbed duct at Re=20 000 is simulated using the IBM, and a two-pass ribbed duct is simulated at Re=100 000 with and without rotation (rotation number Ro=0.2) using LES with wall functions. The results validate that the IBM is a viable alternative to body-conforming grids and that LES with wall functions reproduces experimental results at a much lower computational cost. PMID:25024418
Evaluation of model predictions of the ecological effects of 4-nonylphenol -- before and after model refinement

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

Hanratty, M.P.; Liber, K.

1994-12-31

The Littoral Ecosystem Risk Assessment Model (LERAM) is a bioenergetic ecosystem effects model. It links single species toxicity data to a bioenergetic model of the trophic structure of an ecosystem in order to simulate community and ecosystem level effects of chemical stressors. LERAM was used in 1992 to simulate the ecological effects of diflubenzuron. When compared to the results from a littoral enclosure study, the model exaggerated the cascading of effects through the trophic levels of the littoral ecosystem. It was hypothesized that this could be corrected by making minor changes in the representation of the littoral food web. Twomore » refinements of the model were therefore performed: (1) the plankton and macroinvertebrate model populations [eg., predatory Copepoda, herbivorous Insecta, green phytoplankton, etc.] were changed to better represent the habitat and feeding preferences of the endemic taxa; and (2) the method for modeling the microbial degradation of detritus (and the resulting nutrient remineralization) was changed from simulating bacterial populations to simulating bacterial function. Model predictions of the ecological effects of 4-nonylphenol were made before and after these refinements. Both sets of predictions were then compared to the results from a littoral enclosure study of the ecological effects of 4-nonylphenol. The changes in the LERAM predictions were then used to determine the success of the refinements, to guide. future research, and to further define LERAM`s domain of application.« less
A Deep Space Orbit Determination Software: Overview and Event Prediction Capability

NASA Astrophysics Data System (ADS)

Kim, Youngkwang; Park, Sang-Young; Lee, Eunji; Kim, Minsik

2017-06-01

This paper presents an overview of deep space orbit determination software (DSODS), as well as validation and verification results on its event prediction capabilities. DSODS was developed in the MATLAB object-oriented programming environment to support the Korea Pathfinder Lunar Orbiter (KPLO) mission. DSODS has three major capabilities: celestial event prediction for spacecraft, orbit determination with deep space network (DSN) tracking data, and DSN tracking data simulation. To achieve its functionality requirements, DSODS consists of four modules: orbit propagation (OP), event prediction (EP), data simulation (DS), and orbit determination (OD) modules. This paper explains the highest-level data flows between modules in event prediction, orbit determination, and tracking data simulation processes. Furthermore, to address the event prediction capability of DSODS, this paper introduces OP and EP modules. The role of the OP module is to handle time and coordinate system conversions, to propagate spacecraft trajectories, and to handle the ephemerides of spacecraft and celestial bodies. Currently, the OP module utilizes the General Mission Analysis Tool (GMAT) as a third-party software component for highfidelity deep space propagation, as well as time and coordinate system conversions. The role of the EP module is to predict celestial events, including eclipses, and ground station visibilities, and this paper presents the functionality requirements of the EP module. The validation and verification results show that, for most cases, event prediction errors were less than 10 millisec when compared with flight proven mission analysis tools such as GMAT and Systems Tool Kit (STK). Thus, we conclude that DSODS is capable of predicting events for the KPLO in real mission applications.
Computational prediction of kink properties of helices in membrane proteins

NASA Astrophysics Data System (ADS)

Mai, T.-L.; Chen, C.-M.

2014-02-01

We have combined molecular dynamics simulations and fold identification procedures to investigate the structure of 696 kinked and 120 unkinked transmembrane (TM) helices in the PDBTM database. Our main aim of this study is to understand the formation of helical kinks by simulating their quasi-equilibrium heating processes, which might be relevant to the prediction of their structural features. The simulated structural features of these TM helices, including the position and the angle of helical kinks, were analyzed and compared with statistical data from PDBTM. From quasi-equilibrium heating processes of TM helices with four very different relaxation time constants, we found that these processes gave comparable predictions of the structural features of TM helices. Overall, 95 % of our best kink position predictions have an error of no more than two residues and 75 % of our best angle predictions have an error of less than 15°. Various structure assessments have been carried out to assess our predicted models of TM helices in PDBTM. Our results show that, in 696 predicted kinked helices, 70 % have a RMSD less than 2 Å, 71 % have a TM-score greater than 0.5, 69 % have a MaxSub score greater than 0.8, 60 % have a GDT-TS score greater than 85, and 58 % have a GDT-HA score greater than 70. For unkinked helices, our predicted models are also highly consistent with their crystal structure. These results provide strong supports for our assumption that kink formation of TM helices in quasi-equilibrium heating processes is relevant to predicting the structure of TM helices.
A Simplified Model of Local Structure in Aqueous Proline Amino Acid Revealed by First-Principles Molecular Dynamics Simulations

PubMed Central

Troitzsch, Raphael Z.; Tulip, Paul R.; Crain, Jason; Martyna, Glenn J.

2008-01-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data. PMID:18790850
A simplified model of local structure in aqueous proline amino acid revealed by first-principles molecular dynamics simulations.

PubMed

Troitzsch, Raphael Z; Tulip, Paul R; Crain, Jason; Martyna, Glenn J

2008-12-01

Aqueous proline solutions are deceptively simple as they can take on complex roles such as protein chaperones, cryoprotectants, and hydrotropic agents in biological processes. Here, a molecular level picture of proline/water mixtures is developed. Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations of aqueous proline amino acid at the B-LYP level of theory, performed using IBM's Blue Gene/L supercomputer and massively parallel software, reveal hydrogen-bonding propensities that are at odds with the predictions of the CHARMM22 empirical force field but are in better agreement with results of recent neutron diffraction experiments. In general, the CPAIMD (B-LYP) simulations predict a simplified structural model of proline/water mixtures consisting of fewer distinct local motifs. Comparisons of simulation results to experiment are made by direct evaluation of the neutron static structure factor S(Q) from CPAIMD (B-LYP) trajectories as well as to the results of the empirical potential structure refinement reverse Monte Carlo procedure applied to the neutron data.
Double-null divertor configuration discharge and disruptive heat flux simulation using TSC on EAST

NASA Astrophysics Data System (ADS)

Bo, SHI; Jinhong, YANG; Cheng, YANG; Desheng, CHENG; Hui, WANG; Hui, ZHANG; Haifei, DENG; Junli, QI; Xianzu, GONG; Weihua, WANG

2018-07-01

The tokamak simulation code (TSC) is employed to simulate the complete evolution of a disruptive discharge in the experimental advanced superconducting tokamak. The multiplication factor of the anomalous transport coefficient was adjusted to model the major disruptive discharge with double-null divertor configuration based on shot 61 916. The real-time feed-back control system for the plasma displacement was employed. Modeling results of the evolution of the poloidal field coil currents, the plasma current, the major radius, the plasma configuration all show agreement with experimental measurements. Results from the simulation show that during disruption, heat flux about 8 MW m‑2 flows to the upper divertor target plate and about 6 MW m‑2 flows to the lower divertor target plate. Computations predict that different amounts of heat fluxes on the divertor target plate could result by adjusting the multiplication factor of the anomalous transport coefficient. This shows that TSC has high flexibility and predictability.
Cart3D Simulations for the First AIAA Sonic Boom Prediction Workshop

NASA Technical Reports Server (NTRS)

Aftosmis, Michael J.; Nemec, Marian

2014-01-01

Simulation results for the First AIAA Sonic Boom Prediction Workshop (LBW1) are presented using an inviscid, embedded-boundary Cartesian mesh method. The method employs adjoint-based error estimation and adaptive meshing to automatically determine resolution requirements of the computational domain. Results are presented for both mandatory and optional test cases. These include an axisymmetric body of revolution, a 69deg delta wing model and a complete model of the Lockheed N+2 supersonic tri-jet with V-tail and flow through nacelles. In addition to formal mesh refinement studies and examination of the adjoint-based error estimates, mesh convergence is assessed by presenting simulation results for meshes at several resolutions which are comparable in size to the unstructured grids distributed by the workshop organizers. Data provided includes both the pressure signals required by the workshop and information on code performance in both memory and processing time. Various enhanced techniques offering improved simulation efficiency will be demonstrated and discussed.
Development and evaluation of the Screening Trajectory Ozone Prediction System (STOPS, version 1.0)

NASA Astrophysics Data System (ADS)

Czader, B. H.; Percell, P.; Byun, D.; Choi, Y.

2014-11-01

A hybrid Lagrangian-Eulerian modeling tool has been developed using the Eulerian framework of the Community Multiscale Air Quality (CMAQ) model. It is a moving nest that utilizes saved original CMAQ simulation results to provide boundary conditions, initial conditions, as well as emissions and meteorological parameters necessary for a simulation. Given that these file are available, this tool can run independently from the CMAQ whole domain simulation and it is designed to simulate source - receptor relationship upon changes in emissions. In this tool, the original CMAQ's horizontal domain is reduced to a small sub-domain that follows a trajectory defined by the mean mixed-layer wind. It has the same vertical structure and physical and chemical interactions as CMAQ except advection calculation. The advantage of this tool compared to other Lagrangian models is its capability of utilizing realistic boundary conditions that change with space and time as well as detailed chemistry treatment. The correctness of the algorithms and the overall performance was evaluated against CMAQ simulation results. Its performance depends on the atmospheric conditions occurring during the simulation period with the comparisons being most similar to CMAQ results under uniform wind conditions. The mean bias varies between -0.03 and -0.78 and the slope is between 0.99 and 1.01 for different analyzed cases. For complicated meteorological condition, such as wind circulation, the simulated mixing ratios deviate from CMAQ values as a result of Lagrangian approach of using mean wind for its movement, but are still close, with the mean varying between 0.07 and -4.29 and slope varying between 0.95 and 1.063 for different analyzed cases. For historical reasons this hybrid Lagrangian - Eulerian tool is named the Screening Trajectory Ozone Prediction System (STOPS) but its use is not limited to ozone prediction as similarly to CMAQ it can simulate concentrations of many species, including particulate matter and some toxic compounds, such as formaldehyde and 1,3-butadiene.
Virtual DRI dataset development

NASA Astrophysics Data System (ADS)

Hixson, Jonathan G.; Teaney, Brian P.; May, Christopher; Maurer, Tana; Nelson, Michael B.; Pham, Justin R.

2017-05-01

The U.S. Army RDECOM CERDEC NVESD MSD's target acquisition models have been used for many years by the military analysis community for sensor design, trade studies, and field performance prediction. This paper analyzes the results of perception tests performed to compare the results of a field DRI (Detection, Recognition, and Identification Test) performed in 2009 to current Soldier performance viewing the same imagery in a laboratory environment and simulated imagery of the same data set. The purpose of the experiment is to build a robust data set for use in the virtual prototyping of infrared sensors. This data set will provide a strong foundation relating, model predictions, field DRI results and simulated imagery.
MP-Pic simulation of CFB riser with EMMS-based drag model

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

Li, F.; Song, F.; Benyahia, S.

2012-01-01

MP-PIC (multi-phase particle in cell) method combined with the EMMS (energy minimization multi- scale) drag force model was implemented with the open source program MFIX to simulate the gas–solid flows in CFB (circulatingfluidizedbed) risers. Calculated solid flux by the EMMS drag agrees well with the experimental value; while the traditional homogeneous drag over-predicts this value. EMMS drag force model can also predict the macro-and meso-scale structures. Quantitative comparison of the results by the EMMS drag force model and the experimental measurements show high accuracy of the model. The effects of the number of particles per parcel and wall conditions onmore » the simulation results have also been investigated in the paper. This work proved that MP-PIC combined with the EMMS drag model can successfully simulate the fluidized flows in CFB risers and it serves as a candidate to realize real-time simulation of industrial processes in the future.« less
Three dimensional simulation of nucleate boiling heat and mass transfer in cooling passages of internal combustion engines

NASA Astrophysics Data System (ADS)

Mehdipour, R.; Baniamerian, Z.; Delauré, Y.

2016-05-01

An accurate knowledge of heat transfer and temperature distribution in vehicle engines is essential to have a good management of heat transfer performance in combustion engines. This may be achieved by numerical simulation of flow through the engine cooling passages; but the task becomes particularly challenging when boiling occurs. Neglecting two phase flow processes in the simulation would however result in significant inaccuracy in the predictions. In this study a three dimensional numerical model is proposed using Fluent 6.3 to simulate heat transfer of fluid flowing through channels of conventional size. Results of the present theoretical and numerical model are then compared with some empirical results. For high fluid flow velocities, departure between experimental and numerical results is about 9 %, while for lower velocity conditions, the model inaccuracy increases to 18 %. One of the outstanding capabilities of the present model, beside its ability to simulate two phase fluid flow and heat transfer in three dimensions, is the prediction of the location of bubble formation and condensation which can be a key issue in the evaluation of the engine performance and thermal stresses.

Importance of convective parameterization in ENSO predictions

NASA Astrophysics Data System (ADS)

Zhu, Jieshun; Kumar, Arun; Wang, Wanqiu; Hu, Zeng-Zhen; Huang, Bohua; Balmaseda, Magdalena A.

2017-06-01

This letter explored the influence of atmospheric convection scheme on El Niño-Southern Oscillation (ENSO) predictions using a set of hindcast experiments. Specifically, a low-resolution version of the Climate Forecast System version 2 is used for 12 month hindcasts starting from each April during 1982-2011. The hindcast experiments are repeated with three atmospheric convection schemes. All three hindcasts apply the identical initialization with ocean initial conditions taken from the European Centre for Medium-Range Weather Forecasts and atmosphere/land initial states from the National Centers for Environmental Prediction. Assessments indicate a substantial sensitivity of the sea surface temperature prediction skill to the different convection schemes, particularly over the eastern tropical Pacific. For the Niño 3.4 index, the anomaly correlation skill can differ by 0.1-0.2 at lead times longer than 2 months. Long-term simulations are further conducted with the three convection schemes to understand the differences in prediction skill. By conducting heat budget analyses for the mixed-layer temperature anomalies, it is suggested that the convection scheme having the highest skill simulates stronger and more realistic coupled feedbacks related to ENSO. Particularly, the strength of the Ekman pumping feedback is better represented, which is traced to more realistic simulation of surface wind stress. Our results imply that improving the mean state simulations in coupled (ocean-atmosphere) general circulation model (e.g., ameliorating the Intertropical Convergence Zone simulation) might further improve our ENSO prediction capability.
Virtual Clinical Trial Toward Polytherapy Safety Assessment: Combination of Physiologically Based Pharmacokinetic/Pharmacodynamic-Based Modeling and Simulation Approach With Drug-Drug Interactions Involving Terfenadine as an Example.

PubMed

Wiśniowska, Barbara; Polak, Sebastian

2016-11-01

A Quantitative Systems Pharmacology approach was utilized to predict the cardiac consequences of drug-drug interaction (DDI) at the population level. The Simcyp in vitro-in vivo correlation and physiologically based pharmacokinetic platform was used to predict the pharmacokinetic profile of terfenadine following co-administration of the drug. Electrophysiological effects were simulated using the Cardiac Safety Simulator. The modulation of ion channel activity was dependent on the inhibitory potential of drugs on the main cardiac ion channels and a simulated free heart tissue concentration. ten Tusscher's human ventricular cardiomyocyte model was used to simulate the pseudo-ECG traces and further predict the pharmacodynamic consequences of DDI. Consistent with clinical observations, predicted plasma concentration profiles of terfenadine show considerable intra-subject variability with recorded C max values below 5 ng/mL for most virtual subjects. The pharmacokinetic and pharmacodynamic effects of inhibitors were predicted with reasonable accuracy. In all cases, a combination of the physiologically based pharmacokinetic and physiology-based pharmacodynamic models was able to differentiate between the terfenadine alone and terfenadine + inhibitor scenario. The range of QT prolongation was comparable in the clinical and virtual studies. The results indicate that mechanistic in vitro-in vivo correlation can be applied to predict the clinical effects of DDI even without comprehensive knowledge on all mechanisms contributing to the interaction. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.
Lower- and higher-order aberrations predicted by an optomechanical model of arcuate keratotomy for astigmatism.

PubMed

Navarro, Rafael; Palos, Fernando; Lanchares, Elena; Calvo, Begoña; Cristóbal, José A

2009-01-01

To develop a realistic model of the optomechanical behavior of the cornea after curved relaxing incisions to simulate the induced astigmatic change and predict the optical aberrations produced by the incisions. ICMA Consejo Superior de Investigaciones Científicas and Universidad de Zaragoza, Zaragoza, Spain. A 3-dimensional finite element model of the anterior hemisphere of the ocular surface was used. The corneal tissue was modeled as a quasi-incompressible, anisotropic hyperelastic constitutive behavior strongly dependent on the physiological collagen fibril distribution. Similar behaviors were assigned to the limbus and sclera. With this model, some corneal incisions were computer simulated after the Lindstrom nomogram. The resulting geometry of the biomechanical simulation was analyzed in the optical zone, and finite ray tracing was performed to compute refractive power and higher-order aberrations (HOAs). The finite-element simulation provided new geometry of the corneal surfaces, from which elevation topographies were obtained. The surgically induced astigmatism (SIA) of the simulated incisions according to the Lindstrom nomogram was computed by finite ray tracing. However, paraxial computations would yield slightly different results (undercorrection of astigmatism). In addition, arcuate incisions would induce significant amounts of HOAs. Finite-element models, together with finite ray-tracing computations, yielded realistic simulations of the biomechanical and optical changes induced by relaxing incisions. The model reproduced the SIA indicated by the Lindstrom nomogram for the simulated incisions and predicted a significant increase in optical aberrations induced by arcuate keratotomy.
Demonstration of the Water Erosion Prediction Project (WEPP) internet interface and services

USDA-ARS?s Scientific Manuscript database

The Water Erosion Prediction Project (WEPP) model is a process-based FORTRAN computer simulation program for prediction of runoff and soil erosion by water at hillslope profile, field, and small watershed scales. To effectively run the WEPP model and interpret results additional software has been de...
Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Degroh, Kim K.; Sechkar, Edward A.

1992-01-01

Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) will assist in understanding the mechanisms involved, and will lead to improved reliability in predicting in-space durability of materials based on ground laboratory testing. A computational simulation of atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of assumed mechanistic behavior of atomic oxygen and results of both ground laboratory and LDEF data, a predictive Monte Carlo model was developed which simulates the oxidation processes that occur on polymers with applied protective coatings that have defects. The use of high atomic oxygen fluence-directed ram LDEF results has enabled mechanistic implications to be made by adjusting Monte Carlo modeling assumptions to match observed results based on scanning electron microscopy. Modeling assumptions, implications, and predictions are presented, along with comparison of observed ground laboratory and LDEF results.
Assessment of CFD Estimation of Aerodynamic Characteristics of Basic Reusable Rocket Configurations

NASA Astrophysics Data System (ADS)

Fujimoto, Keiichiro; Fujii, Kozo

Flow-fields around the basic SSTO-rocket configurations are numerically simulated by the Reynolds-averaged Navier-Stokes (RANS) computations. Simulations of the Apollo-like configuration is first carried out, where the results are compared with NASA experiments and the prediction ability of the RANS simulation is discussed. The angle of attack of the freestream ranges from 0° to 180° and the freestream Mach number ranges from 0.7 to 2.0. Computed aerodynamic coefficients for the Apollo-like configuration agree well with the experiments under a wide range of flow conditions. The flow simulations around the slender Apollo-type configuration are carried out next and the results are compared with the experiments. Computed aerodynamic coefficients also agree well with the experiments. Flow-fields are dominated by the three-dimensional massively separated flow, which should be captured for accurate aerodynamic prediction. Grid refinement effects on the computed aerodynamic coefficients are investigated comprehensively.
A Prediction of the Damping Properties of Hindered Phenol AO-60/polyacrylate Rubber (AO-60/ACM) Composites through Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Yang, Da-Wei; Zhao, Xiu-Ying; Zhang, Geng; Li, Qiang-Guo; Wu, Si-Zhu

2016-05-01

Molecule dynamics (MD) simulation, a molecular-level method, was applied to predict the damping properties of AO-60/polyacrylate rubber (AO-60/ACM) composites before experimental measures were performed. MD simulation results revealed that two types of hydrogen bond, namely, type A (AO-60) -OH•••O=C- (ACM), type B (AO-60) - OH•••O=C- (AO-60) were formed. Then, the AO-60/ACM composites were fabricated and tested to verify the accuracy of the MD simulation through dynamic mechanical thermal analysis (DMTA). DMTA results showed that the introduction of AO-60 could remarkably improve the damping properties of the composites, including the increase of glass transition temperature (Tg) alongside with the loss factor (tan δ), also indicating the AO-60/ACM(98/100) had the best damping performance amongst the composites which verified by the experimental.
V&V Of CFD Modeling Of The Argonne Bubble Experiment: FY15 Summary Report

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

Hoyt, Nathaniel C.; Wardle, Kent E.; Bailey, James L.

2015-09-30

In support of the development of accelerator-driven production of the fission product Mo 99, computational fluid dynamics (CFD) simulations of an electron-beam irradiated, experimental-scale bubble chamber have been conducted in order to aid in interpretation of existing experimental results, provide additional insights into the physical phenomena, and develop predictive thermal hydraulic capabilities that can be applied to full-scale target solution vessels. Toward that end, a custom hybrid Eulerian-Eulerian-Lagrangian multiphase solver was developed, and simulations have been performed on high-resolution meshes. Good agreement between experiments and simulations has been achieved, especially with respect to the prediction of the maximum temperature ofmore » the uranyl sulfate solution in the experimental vessel. These positive results suggest that the simulation methodology that has been developed will prove to be suitable to assist in the development of full-scale production hardware.« less
A mesoscopic simulation on distributions of red blood cells in a bifurcating channel

NASA Astrophysics Data System (ADS)

Inoue, Yasuhiro; Takagi, Shu; Matsumoto, Yoichiro

2004-11-01

Transports of red blood cells (RBCs) or particles in bifurcated channels have been attracting renewed interest since the advent of concepts of MEMS for sorting, analyzing, and removing cells or particles from sample medium. In this talk, we present a result on a transport of red blood cells (RBCs) in a bifurcating channel studied by using a mesoscale simulation technique of immiscible droplets, where RBCs have been modeled as immiscible droplets. The distribution of RBCs is represented by the fractional RBC flux into two daughters as a function of volumetric flow ratio between the daughters. The data obtained in our simulations are examined with a theoretical prediction, in which, we assume an exponential distribution for positions of RBCs in the mother channel. The theoretical predictions show a good agreement with simulation results. A non-uniform distribution of RBCs in the mother channel affects disproportional separation of RBC flux at a bifurcation.
Monte Carlo Simulation of THz Multipliers

NASA Technical Reports Server (NTRS)

East, J.; Blakey, P.

1997-01-01

Schottky Barrier diode frequency multipliers are critical components in submillimeter and Thz space based earth observation systems. As the operating frequency of these multipliers has increased, the agreement between design predictions and experimental results has become poorer. The multiplier design is usually based on a nonlinear model using a form of harmonic balance and a model for the Schottky barrier diode. Conventional voltage dependent lumped element models do a poor job of predicting THz frequency performance. This paper will describe a large signal Monte Carlo simulation of Schottky barrier multipliers. The simulation is a time dependent particle field Monte Carlo simulation with ohmic and Schottky barrier boundary conditions included that has been combined with a fixed point solution for the nonlinear circuit interaction. The results in the paper will point out some important time constants in varactor operation and will describe the effects of current saturation and nonlinear resistances on multiplier operation.
Numerical simulation of turbulent gas flames in tubes.

PubMed

Salzano, E; Marra, F S; Russo, G; Lee, J H S

2002-12-02

Computational fluid dynamics (CFD) is an emerging technique to predict possible consequences of gas explosion and it is often considered a powerful and accurate tool to obtain detailed results. However, systematic analyses of the reliability of this approach to real-scale industrial configurations are still needed. Furthermore, few experimental data are available for comparison and validation. In this work, a set of well documented experimental data related to the flame acceleration obtained within obstacle-filled tubes filled with flammable gas-air mixtures, has been simulated. In these experiments, terminal steady flame speeds corresponding to different propagation regimes were observed, thus, allowing a clear and prompt characterisation of the numerical results with respect to numerical parameters, as grid definition, geometrical parameters, as blockage ratio and to mixture parameters, as mixture reactivity. The CFD code AutoReagas was used for the simulations. Numerical predictions were compared with available experimental data and some insights into the code accuracy were determined. Computational results are satisfactory for the relatively slower turbulent deflagration regimes and became fair when choking regime is observed, whereas transition to quasi-detonation or Chapman-Jogouet (CJ) were never predicted.
Computationally Discovered Potentiating Role of Glycans on NMDA Receptors

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Stanley, Nathaniel H.; Hackos, David H.; Hanson, Jesse E.; Sellers, Benjamin D.; Pande, Vijay S.

2017-04-01

N-methyl-D-aspartate receptors (NMDARs) are glycoproteins in the brain central to learning and memory. The effects of glycosylation on the structure and dynamics of NMDARs are largely unknown. In this work, we use extensive molecular dynamics simulations of GluN1 and GluN2B ligand binding domains (LBDs) of NMDARs to investigate these effects. Our simulations predict that intra-domain interactions involving the glycan attached to residue GluN1-N440 stabilize closed-clamshell conformations of the GluN1 LBD. The glycan on GluN2B-N688 shows a similar, though weaker, effect. Based on these results, and assuming the transferability of the results of LBD simulations to the full receptor, we predict that glycans at GluN1-N440 might play a potentiator role in NMDARs. To validate this prediction, we perform electrophysiological analysis of full-length NMDARs with a glycosylation-preventing GluN1-N440Q mutation, and demonstrate an increase in the glycine EC50 value. Overall, our results suggest an intramolecular potentiating role of glycans on NMDA receptors.
Numerical comparisons of ground motion predictions with kinematic rupture modeling

NASA Astrophysics Data System (ADS)

Yuan, Y. O.; Zurek, B.; Liu, F.; deMartin, B.; Lacasse, M. D.

2017-12-01

Recent advances in large-scale wave simulators allow for the computation of seismograms at unprecedented levels of detail and for areas sufficiently large to be relevant to small regional studies. In some instances, detailed information of the mechanical properties of the subsurface has been obtained from seismic exploration surveys, well data, and core analysis. Using kinematic rupture modeling, this information can be used with a wave propagation simulator to predict the ground motion that would result from an assumed fault rupture. The purpose of this work is to explore the limits of wave propagation simulators for modeling ground motion in different settings, and in particular, to explore the numerical accuracy of different methods in the presence of features that are challenging to simulate such as topography, low-velocity surface layers, and shallow sources. In the main part of this work, we use a variety of synthetic three-dimensional models and compare the relative costs and benefits of different numerical discretization methods in computing the seismograms of realistic-size models. The finite-difference method, the discontinuous-Galerkin method, and the spectral-element method are compared for a range of synthetic models having different levels of complexity such as topography, large subsurface features, low-velocity surface layers, and the location and characteristics of fault ruptures represented as an array of seismic sources. While some previous studies have already demonstrated that unstructured-mesh methods can sometimes tackle complex problems (Moczo et al.), we investigate the trade-off between unstructured-mesh methods and regular-grid methods for a broad range of models and source configurations. Finally, for comparison, our direct simulation results are briefly contrasted with those predicted by a few phenomenological ground-motion prediction equations, and a workflow for accurately predicting ground motion is proposed.
Improvement of shallow landslide prediction accuracy using soil parameterisation for a granite area in South Korea

NASA Astrophysics Data System (ADS)

Kim, M. S.; Onda, Y.; Kim, J. K.

2015-01-01

SHALSTAB model applied to shallow landslides induced by rainfall to evaluate soil properties related with the effect of soil depth for a granite area in Jinbu region, Republic of Korea. Soil depth measured by a knocking pole test and two soil parameters from direct shear test (a and b) as well as one soil parameters from a triaxial compression test (c) were collected to determine the input parameters for the model. Experimental soil data were used for the first simulation (Case I) and, soil data represented the effect of measured soil depth and average soil depth from soil data of Case I were used in the second (Case II) and third simulations (Case III), respectively. All simulations were analysed using receiver operating characteristic (ROC) analysis to determine the accuracy of prediction. ROC analysis results for first simulation showed the low ROC values under 0.75 may be due to the internal friction angle and particularly the cohesion value. Soil parameters calculated from a stochastic hydro-geomorphological model were applied to the SHALSTAB model. The accuracy of Case II and Case III using ROC analysis showed higher accuracy values rather than first simulation. Our results clearly demonstrate that the accuracy of shallow landslide prediction can be improved when soil parameters represented the effect of soil thickness.
Comparison of Speed-Up Over Hills Derived from Wind-Tunnel Experiments, Wind-Loading Standards, and Numerical Modelling

NASA Astrophysics Data System (ADS)

Safaei Pirooz, Amir A.; Flay, Richard G. J.

2018-03-01

We evaluate the accuracy of the speed-up provided in several wind-loading standards by comparison with wind-tunnel measurements and numerical predictions, which are carried out at a nominal scale of 1:500 and full-scale, respectively. Airflow over two- and three-dimensional bell-shaped hills is numerically modelled using the Reynolds-averaged Navier-Stokes method with a pressure-driven atmospheric boundary layer and three different turbulence models. Investigated in detail are the effects of grid size on the speed-up and flow separation, as well as the resulting uncertainties in the numerical simulations. Good agreement is obtained between the numerical prediction of speed-up, as well as the wake region size and location, with that according to large-eddy simulations and the wind-tunnel results. The numerical results demonstrate the ability to predict the airflow over a hill with good accuracy with considerably less computational time than for large-eddy simulation. Numerical simulations for a three-dimensional hill show that the speed-up and the wake region decrease significantly when compared with the flow over two-dimensional hills due to the secondary flow around three-dimensional hills. Different hill slopes and shapes are simulated numerically to investigate the effect of hill profile on the speed-up. In comparison with more peaked hill crests, flat-topped hills have a lower speed-up at the crest up to heights of about half the hill height, for which none of the standards gives entirely satisfactory values of speed-up. Overall, the latest versions of the National Building Code of Canada and the Australian and New Zealand Standard give the best predictions of wind speed over isolated hills.
Predictions of the electro-mechanical response of conductive CNT-polymer composites

NASA Astrophysics Data System (ADS)

Matos, Miguel A. S.; Tagarielli, Vito L.; Baiz-Villafranca, Pedro M.; Pinho, Silvestre T.

2018-05-01

We present finite element simulations to predict the conductivity, elastic response and strain-sensing capability of conductive composites comprising a polymeric matrix and carbon nanotubes. Realistic representative volume elements (RVE) of the microstructure are generated and both constituents are modelled as linear elastic solids, with resistivity independent of strain; the electrical contact between nanotubes is represented by a new element which accounts for quantum tunnelling effects and captures the sensitivity of conductivity to separation. Monte Carlo simulations are conducted and the sensitivity of the predictions to RVE size is explored. Predictions of modulus and conductivity are found in good agreement with published results. The strain-sensing capability of the material is explored for multiaxial strain states.
Simulations of star-forming molecular clouds: observational predictions

NASA Astrophysics Data System (ADS)

Zhang, Shangjia; Hartmann, Lee; Kuznetsova, Aleksandra; Abelardo Zamora, Manuel

2018-01-01

Observations of protostellar molecular cloud cores can be used to test theories of star formation. However, observational results can be biased because of limited information: (a) only two spatial dimensions and one velocity dimension can be measured, (b) and cores generally are not spherically symmetric. We use numerical simulations of the formation and collapse of molecular gas with sink particles to make observational predictions. We use the radiative transfer code LIME to predict CO and NH3 channel maps. We find reasonable agreement with observed velocity structures and gradients but occasional large differences depending on viewing angle.
Predictive optimal control of sewer networks using CORAL tool: application to Riera Blanca catchment in Barcelona.

PubMed

Puig, V; Cembrano, G; Romera, J; Quevedo, J; Aznar, B; Ramón, G; Cabot, J

2009-01-01

This paper deals with the global control of the Riera Blanca catchment in the Barcelona sewer network using a predictive optimal control approach. This catchment has been modelled using a conceptual modelling approach based on decomposing the catchments in subcatchments and representing them as virtual tanks. This conceptual modelling approach allows real-time model calibration and control of the sewer network. The global control problem of the Riera Blanca catchment is solved using a optimal/predictive control algorithm. To implement the predictive optimal control of the Riera Blanca catchment, a software tool named CORAL is used. The on-line control is simulated by interfacing CORAL with a high fidelity simulator of sewer networks (MOUSE). CORAL interchanges readings from the limnimeters and gate commands with MOUSE as if it was connected with the real SCADA system. Finally, the global control results obtained using the predictive optimal control are presented and compared against the results obtained using current local control system. The results obtained using the global control are very satisfactory compared to those obtained using the local control.
Simulating Climate Change in Ireland

NASA Astrophysics Data System (ADS)

Nolan, P.; Lynch, P.

2012-04-01

At the Meteorology & Climate Centre at University College Dublin, we are using the CLM-Community's COSMO-CLM Regional Climate Model (RCM) and the WRF RCM (developed at NCAR) to simulate the climate of Ireland at high spatial resolution. To address the issue of model uncertainty, a Multi-Model Ensemble (MME) approach is used. The ensemble method uses different RCMs, driven by several Global Climate Models (GCMs), to simulate climate change. Through the MME approach, the uncertainty in the RCM projections is quantified, enabling us to estimate the probability density function of predicted changes, and providing a measure of confidence in the predictions. The RCMs were validated by performing a 20-year simulation of the Irish climate (1981-2000), driven by ECMWF ERA-40 global re-analysis data, and comparing the output to observations. Results confirm that the output of the RCMs exhibit reasonable and realistic features as documented in the historical data record. Projections for the future Irish climate were generated by downscaling the Max Planck Institute's ECHAM5 GCM, the UK Met Office HadGEM2-ES GCM and the CGCM3.1 GCM from the Canadian Centre for Climate Modelling. Simulations were run for a reference period 1961-2000 and future period 2021-2060. The future climate was simulated using the A1B, A2, B1, RCP 4.5 & RCP 8.5 greenhouse gas emission scenarios. Results for the downscaled simulations show a substantial overall increase in precipitation and wind speed for the future winter months and a decrease during the summer months. The predicted annual change in temperature is approximately 1.1°C over Ireland. To date, all RCM projections are in general agreement, thus increasing our confidence in the robustness of the results.
Numerical Simulations of Vortex Generator Vanes and Jets on a Flat Plate

NASA Technical Reports Server (NTRS)

Allan, Brian G.; Yao, Chung-Sheng; Lin, John C.

2002-01-01

Numerical simulations of a single low-profile vortex generator vane, which is only a small fraction of the boundary-layer thickness, and a vortex generating jet have been performed for flows over a flat plate. The numerical simulations were computed by solving the steady-state solution to the Reynolds-averaged Navier-Stokes equations. The vortex generating vane results were evaluated by comparing the strength and trajectory of the streamwise vortex to experimental particle image velocimetry measurements. From the numerical simulations of the vane case, it was observed that the Shear-Stress Transport (SST) turbulence model resulted in a better prediction of the streamwise peak vorticity and trajectory when compared to the Spalart-Allmaras (SA) turbulence model. It is shown in this investigation that the estimation of the turbulent eddy viscosity near the vortex core, for both the vane and jet simulations, was higher for the SA model when compared to the SST model. Even though the numerical simulations of the vortex generating vane were able to predict the trajectory of the stream-wise vortex, the initial magnitude and decay of the peak streamwise vorticity were significantly under predicted. A comparison of the positive circulation associated with the streamwise vortex showed that while the numerical simulations produced a more diffused vortex, the vortex strength compared very well to the experimental observations. A grid resolution study for the vortex generating vane was also performed showing that the diffusion of the vortex was not a result of insufficient grid resolution. Comparisons were also made between a fully modeled trapezoidal vane with finite thickness to a simply modeled rectangular thin vane. The comparisons showed that the simply modeled rectangular vane produced a streamwise vortex which had a strength and trajectory very similar to the fully modeled trapezoidal vane.

Scale-Similar Models for Large-Eddy Simulations

NASA Technical Reports Server (NTRS)

Sarghini, F.

1999-01-01

Scale-similar models employ multiple filtering operations to identify the smallest resolved scales, which have been shown to be the most active in the interaction with the unresolved subgrid scales. They do not assume that the principal axes of the strain-rate tensor are aligned with those of the subgrid-scale stress (SGS) tensor, and allow the explicit calculation of the SGS energy. They can provide backscatter in a numerically stable and physically realistic manner, and predict SGS stresses in regions that are well correlated with the locations where large Reynolds stress occurs. In this paper, eddy viscosity and mixed models, which include an eddy-viscosity part as well as a scale-similar contribution, are applied to the simulation of two flows, a high Reynolds number plane channel flow, and a three-dimensional, nonequilibrium flow. The results show that simulations without models or with the Smagorinsky model are unable to predict nonequilibrium effects. Dynamic models provide an improvement of the results: the adjustment of the coefficient results in more accurate prediction of the perturbation from equilibrium. The Lagrangian-ensemble approach [Meneveau et al., J. Fluid Mech. 319, 353 (1996)] is found to be very beneficial. Models that included a scale-similar term and a dissipative one, as well as the Lagrangian ensemble averaging, gave results in the best agreement with the direct simulation and experimental data.
Parameterizing the Spatial Markov Model from Breakthrough Curve Data Alone

NASA Astrophysics Data System (ADS)

Sherman, T.; Bolster, D.; Fakhari, A.; Miller, S.; Singha, K.

2017-12-01

The spatial Markov model (SMM) uses a correlated random walk and has been shown to effectively capture anomalous transport in porous media systems; in the SMM, particles' future trajectories are correlated to their current velocity. It is common practice to use a priori Lagrangian velocity statistics obtained from high resolution simulations to determine a distribution of transition probabilities (correlation) between velocity classes that govern predicted transport behavior; however, this approach is computationally cumbersome. Here, we introduce a methodology to quantify velocity correlation from Breakthrough (BTC) curve data alone; discretizing two measured BTCs into a set of arrival times and reverse engineering the rules of the SMM allows for prediction of velocity correlation, thereby enabling parameterization of the SMM in studies where Lagrangian velocity statistics are not available. The introduced methodology is applied to estimate velocity correlation from BTCs measured in high resolution simulations, thus allowing for a comparison of estimated parameters with known simulated values. Results show 1) estimated transition probabilities agree with simulated values and 2) using the SMM with estimated parameterization accurately predicts BTCs downstream. Additionally, we include uncertainty measurements by calculating lower and upper estimates of velocity correlation, which allow for prediction of a range of BTCs. The simulated BTCs fall in the range of predicted BTCs. This research proposes a novel method to parameterize the SMM from BTC data alone, thereby reducing the SMM's computational costs and widening its applicability.
Bistable Behavior of the Lac Operon in E. Coli When Induced with a Mixture of Lactose and TMG

PubMed Central

Díaz-Hernández, Orlando; Santillán, Moisés

2010-01-01

In this work we investigate multistability in the lac operon of Escherichia coli when it is induced by a mixture of lactose and the non-metabolizable thiomethyl galactoside (TMG). In accordance with previously published experimental results and computer simulations, our simulations predict that: (1) when the system is induced by TMG, the system shows a discernible bistable behavior while, (2) when the system is induced by lactose, bistability does not disappear but excessively high concentrations of lactose would be required to observe it. Finally, our simulation results predict that when a mixture of lactose and TMG is used, the bistability region in the extracellular glucose concentration vs. extracellular lactose concentration parameter space changes in such a way that the model predictions regarding bistability could be tested experimentally. These experiments could help to solve a recent controversy regarding the existence of bistability in the lac operon under natural conditions. PMID:21423364
CFD modelling wall heat transfer inside a combustion chamber using ANSYS forte

NASA Astrophysics Data System (ADS)

Plengsa-ard, C.; Kaewbumrung, M.

2018-01-01

A computational model has been performed to analyze a wall heat transfer in a single cylinder, direct injection and four-stroke diesel engine. A direct integration using detailed chemistry CHEMKIN is employed in a combustion model and the Reynolds Averaged Navier Stokes (RANS) turbulence model is used to simulate the flow in the cylinder. To obtain heat flux results, a modified classical variable-density wall heat transfer model is also performed. The model is validated using experimental data from a CUMMINs engine operated with a conventional diesel combustion. One operating engine condition is simulated. Comparisons of simulated in-cylinder pressure and heat release rates with experimental data shows that the model predicts the cylinder pressure and heat release rates reasonably well. The contour plot of instantaneous temperature are presented. Also, the contours of predicted heat flux results are shown. The magnitude of peak heat fluxes as predicted by the wall heat transfer model is in the range of the typical measure values in diesel combustion.
Activated sludge pilot plant: comparison between experimental and predicted concentration profiles using three different modelling approaches.

PubMed

Le Moullec, Y; Potier, O; Gentric, C; Leclerc, J P

2011-05-01

This paper presents an experimental and numerical study of an activated sludge channel pilot plant. Concentration profiles of oxygen, COD, NO(3) and NH(4) have been measured for several operating conditions. These profiles have been compared to the simulated ones with three different modelling approaches, namely a systemic approach, CFD and compartmental modelling. For these three approaches, the kinetics model was the ASM-1 model (Henze et al., 2001). The three approaches allowed a reasonable simulation of all the concentration profiles except for ammonium for which the simulations results were far from the experimental ones. The analysis of the results showed that the role of the kinetics model is of primary importance for the prediction of activated sludge reactors performance. The fact that existing kinetics parameters in the literature have been determined by parametric optimisation using a systemic model limits the reliability of the prediction of local concentrations and of the local design of activated sludge reactors. Copyright © 2011 Elsevier Ltd. All rights reserved.
Prediction system of the 1-AU arrival times of CME-associated interplanetary shocks using three-dimensional simulations

NASA Astrophysics Data System (ADS)

den, Mitsue; Amo, Hiroyoshi; Sugihara, Kohta; Takei, Toshifumi; Ogawa, Tomoya; Tanaka, Takashi; Watari, Shinichi

We describe prediction system of the 1-AU arrival times of interplanetary shock waves associated with coromal mass ejections (CMEs). The system is based on modeling of the shock propagation using a three-dimensional adaptive mesh refinement (AMR) code. Once a CME is observed by LASCO/SOHO, firstly ambient solar wind is obtained by numerical simulation, which reproduces the solar wind parameters at that time observed by ACE spacecraft. Then we input the expansion speed and occurrence position data of that CME as initial condtions for an CME model, and 3D simulation of the CME and the shock propagation is perfomed until the shock wave passes the 1-AU. Input the parameters, execution of simulation and output of the result are available on Web, so a person who is not familiar with operation of computer or simulations or is not a researcher can use this system to predict the shock passage time. Simulated CME and shock evolution is visuallized at the same time with simulation and snap shots appear on the web automatically, so that user can follow the propagation. This system is expected to be useful for forecasters of space weather. We will describe the system and simulation model in detail.
A variable capacitance based modeling and power capability predicting method for ultracapacitor

NASA Astrophysics Data System (ADS)

Liu, Chang; Wang, Yujie; Chen, Zonghai; Ling, Qiang

2018-01-01

Methods of accurate modeling and power capability predicting for ultracapacitors are of great significance in management and application of lithium-ion battery/ultracapacitor hybrid energy storage system. To overcome the simulation error coming from constant capacitance model, an improved ultracapacitor model based on variable capacitance is proposed, where the main capacitance varies with voltage according to a piecewise linear function. A novel state-of-charge calculation approach is developed accordingly. After that, a multi-constraint power capability prediction is developed for ultracapacitor, in which a Kalman-filter-based state observer is designed for tracking ultracapacitor's real-time behavior. Finally, experimental results verify the proposed methods. The accuracy of the proposed model is verified by terminal voltage simulating results under different temperatures, and the effectiveness of the designed observer is proved by various test conditions. Additionally, the power capability prediction results of different time scales and temperatures are compared, to study their effects on ultracapacitor's power capability.
Prediction of muscle activation for an eye movement with finite element modeling.

PubMed

Karami, Abbas; Eghtesad, Mohammad; Haghpanah, Seyyed Arash

2017-10-01

In this paper, a 3D finite element (FE) modeling is employed in order to predict extraocular muscles' activation and investigate force coordination in various motions of the eye orbit. A continuum constitutive hyperelastic model is employed for material description in dynamic modeling of the extraocular muscles (EOMs). Two significant features of this model are accurate mass modeling with FE method and stimulating EOMs for motion through muscle activation parameter. In order to validate the eye model, a forward dynamics simulation of the eye motion is carried out by variation of the muscle activation. Furthermore, to realize muscle activation prediction in various eye motions, two different tracking-based inverse controllers are proposed. The performance of these two inverse controllers is investigated according to their resulted muscle force magnitude and muscle force coordination. The simulation results are compared with the available experimental data and the well-known existing neurological laws. The comparison authenticates both the validation and the prediction results. Copyright © 2017 Elsevier Ltd. All rights reserved.
Residual Strength Prediction of Fuselage Structures with Multiple Site Damage

NASA Technical Reports Server (NTRS)

Chen, Chuin-Shan; Wawrzynek, Paul A.; Ingraffea, Anthony R.

1999-01-01

This paper summarizes recent results on simulating full-scale pressure tests of wide body, lap-jointed fuselage panels with multiple site damage (MSD). The crack tip opening angle (CTOA) fracture criterion and the FRANC3D/STAGS software program were used to analyze stable crack growth under conditions of general yielding. The link-up of multiple cracks and residual strength of damaged structures were predicted. Elastic-plastic finite element analysis based on the von Mises yield criterion and incremental flow theory with small strain assumption was used. A global-local modeling procedure was employed in the numerical analyses. Stress distributions from the numerical simulations are compared with strain gage measurements. Analysis results show that accurate representation of the load transfer through the rivets is crucial for the model to predict the stress distribution accurately. Predicted crack growth and residual strength are compared with test data. Observed and predicted results both indicate that the occurrence of small MSD cracks substantially reduces the residual strength. Modeling fatigue closure is essential to capture the fracture behavior during the early stable crack growth. Breakage of a tear strap can have a major influence on residual strength prediction.
Head losses prediction and analysis in a bulb turbine draft tube under different operating conditions using unsteady simulations

NASA Astrophysics Data System (ADS)

Wilhelm, S.; Balarac, G.; Métais, O.; Ségoufin, C.

2016-11-01

Flow prediction in a bulb turbine draft tube is conducted for two operating points using Unsteady RANS (URANS) simulations and Large Eddy Simulations (LES). The inlet boundary condition of the draft tube calculation is a rotating two dimensional velocity profile exported from a RANS guide vane- runner calculation. Numerical results are compared with experimental data in order to validate the flow field and head losses prediction. Velocity profiles prediction is improved with LES in the center of the draft tube compared to URANS results. Moreover, more complex flow structures are obtained with LES. A local analysis of the predicted flow field using the energy balance in the draft tube is then introduced in order to detect the hydrodynamic instabilities responsible for head losses in the draft tube. In particular, the production of turbulent kinetic energy next to the draft tube wall and in the central vortex structure is found to be responsible for a large part of the mean kinetic energy dissipation in the draft tube and thus for head losses. This analysis is used in order to understand the differences in head losses for different operating points. The numerical methodology could then be improved thanks to an in-depth understanding of the local flow topology.
Forecasting the Water Demand in Chongqing, China Using a Grey Prediction Model and Recommendations for the Sustainable Development of Urban Water Consumption.

PubMed

Wu, Hua'an; Zeng, Bo; Zhou, Meng

2017-11-15

High accuracy in water demand predictions is an important basis for the rational allocation of city water resources and forms the basis for sustainable urban development. The shortage of water resources in Chongqing, the youngest central municipality in Southwest China, has significantly increased with the population growth and rapid economic development. In this paper, a new grey water-forecasting model (GWFM) was built based on the data characteristics of water consumption. The parameter estimation and error checking methods of the GWFM model were investigated. Then, the GWFM model was employed to simulate the water demands of Chongqing from 2009 to 2015 and forecast it in 2016. The simulation and prediction errors of the GWFM model was checked, and the results show the GWFM model exhibits better simulation and prediction precisions than those of the classical Grey Model with one variable and single order equation GM(1,1) for short and the frequently-used Discrete Grey Model with one variable and single order equation, DGM(1,1) for short. Finally, the water demand in Chongqing from 2017 to 2022 was forecasted, and some corresponding control measures and recommendations were provided based on the prediction results to ensure a viable water supply and promote the sustainable development of the Chongqing economy.
PAB3D Simulations for the CAWAPI F-16XL

NASA Technical Reports Server (NTRS)

Elmiligui, Alaa; Abdol-Hamid, K. S.; Massey, Steven J.

2007-01-01

Numerical simulations of the flow around F-16XL are performed as a contribution to the Cranked Arrow Wing Aerodynamic Project International (CAWAPI) using the PAB3D CFD code. Two turbulence models are used in the calculations: a standard k-! model, and the Shih-Zhu-Lumley (SZL) algebraic stress model. Seven flight conditions are simulated for the flow around the F-16XL where the free stream Mach number varies from 0.242 to 0.97. The range of angles of attack varies from 0deg to 20deg. Computational results, surface static pressure, boundary layer velocity profiles, and skin friction are presented and compared with flight data. Numerical results are generally in good agreement with flight data, considering that only one grid resolution is utilized for the different flight conditions simulated in this study. The ASM results are closer to the flight data than the k-! model results. The ASM predicted a stronger primary vortex, however, the origin of the vortex and footprint is approximately the same as in the k-! predictions.
Improving a two-equation eddy-viscosity turbulence model to predict the aerodynamic performance of thick wind turbine airfoils

NASA Astrophysics Data System (ADS)

Bangga, Galih; Kusumadewi, Tri; Hutomo, Go; Sabila, Ahmad; Syawitri, Taurista; Setiadi, Herlambang; Faisal, Muhamad; Wiranegara, Raditya; Hendranata, Yongki; Lastomo, Dwi; Putra, Louis; Kristiadi, Stefanus

2018-03-01

Numerical simulations for relatively thick airfoils are carried out in the present studies. An attempt to improve the accuracy of the numerical predictions is done by adjusting the turbulent viscosity of the eddy-viscosity Menter Shear-Stress-Transport (SST) model. The modification involves the addition of a damping factor on the wall-bounded flows incorporating the ratio of the turbulent kinetic energy to its specific dissipation rate for separation detection. The results are compared with available experimental data and CFD simulations using the original Menter SST model. The present model improves the lift polar prediction even though the stall angle is still overestimated. The improvement is caused by the better prediction of separated flow under a strong adverse pressure gradient. The results show that the Reynolds stresses are damped near the wall causing variation of the logarithmic velocity profiles.
Real-time flutter analysis

NASA Technical Reports Server (NTRS)

Walker, R.; Gupta, N.

1984-01-01

The important algorithm issues necessary to achieve a real time flutter monitoring system; namely, the guidelines for choosing appropriate model forms, reduction of the parameter convergence transient, handling multiple modes, the effect of over parameterization, and estimate accuracy predictions, both online and for experiment design are addressed. An approach for efficiently computing continuous-time flutter parameter Cramer-Rao estimate error bounds were developed. This enables a convincing comparison of theoretical and simulation results, as well as offline studies in preparation for a flight test. Theoretical predictions, simulation and flight test results from the NASA Drones for Aerodynamic and Structural Test (DAST) Program are compared.
Simulation of Atmospheric-Entry Capsules in the Subsonic Regime

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Childs, Robert E.; Garcia, Joseph A.

2015-01-01

The accuracy of Computational Fluid Dynamics predictions of subsonic capsule aerodynamics is examined by comparison against recent NASA wind-tunnel data at high-Reynolds-number flight conditions. Several aspects of numerical and physical modeling are considered, including inviscid numerical scheme, mesh adaptation, rough-wall modeling, rotation and curvature corrections for eddy-viscosity models, and Detached-Eddy Simulations of the unsteady wake. All of these are considered in isolation against relevant data where possible. The results indicate that an improved predictive capability is developed by considering physics-based approaches and validating the results against flight-relevant experimental data.
Chaotic time series prediction for prenatal exposure to polychlorinated biphenyls in umbilical cord blood using the least squares SEATR model

NASA Astrophysics Data System (ADS)

Xu, Xijin; Tang, Qian; Xia, Haiyue; Zhang, Yuling; Li, Weiqiu; Huo, Xia

2016-04-01

Chaotic time series prediction based on nonlinear systems showed a superior performance in prediction field. We studied prenatal exposure to polychlorinated biphenyls (PCBs) by chaotic time series prediction using the least squares self-exciting threshold autoregressive (SEATR) model in umbilical cord blood in an electronic waste (e-waste) contaminated area. The specific prediction steps basing on the proposal methods for prenatal PCB exposure were put forward, and the proposed scheme’s validity was further verified by numerical simulation experiments. Experiment results show: 1) seven kinds of PCB congeners negatively correlate with five different indices for birth status: newborn weight, height, gestational age, Apgar score and anogenital distance; 2) prenatal PCB exposed group at greater risks compared to the reference group; 3) PCBs increasingly accumulated with time in newborns; and 4) the possibility of newborns suffering from related diseases in the future was greater. The desirable numerical simulation experiments results demonstrated the feasibility of applying mathematical model in the environmental toxicology field.
Chaotic time series prediction for prenatal exposure to polychlorinated biphenyls in umbilical cord blood using the least squares SEATR model

PubMed Central

Xu, Xijin; Tang, Qian; Xia, Haiyue; Zhang, Yuling; Li, Weiqiu; Huo, Xia

2016-01-01

Chaotic time series prediction based on nonlinear systems showed a superior performance in prediction field. We studied prenatal exposure to polychlorinated biphenyls (PCBs) by chaotic time series prediction using the least squares self-exciting threshold autoregressive (SEATR) model in umbilical cord blood in an electronic waste (e-waste) contaminated area. The specific prediction steps basing on the proposal methods for prenatal PCB exposure were put forward, and the proposed scheme’s validity was further verified by numerical simulation experiments. Experiment results show: 1) seven kinds of PCB congeners negatively correlate with five different indices for birth status: newborn weight, height, gestational age, Apgar score and anogenital distance; 2) prenatal PCB exposed group at greater risks compared to the reference group; 3) PCBs increasingly accumulated with time in newborns; and 4) the possibility of newborns suffering from related diseases in the future was greater. The desirable numerical simulation experiments results demonstrated the feasibility of applying mathematical model in the environmental toxicology field. PMID:27118260
DOE Office of Scientific and Technical Information (OSTI.GOV)

Swanson, K; Corwin, D; Rockne, R

Purpose: To demonstrate a method of generating patient-specific, biologically-guided radiation therapy (RT) plans and to quantify and predict response to RT in glioblastoma. We investigate the biological correlates and imaging physics driving T2-MRI based response to radiation therapy using an MRI simulator. Methods: We have integrated a patient-specific biomathematical model of glioblastoma proliferation, invasion and radiotherapy with a multiobjective evolutionary algorithm for intensity-modulated RT optimization to construct individualized, biologically-guided plans. Patient-individualized simulations of the standard-of-care and optimized plans are compared in terms of several biological metrics quantified on MRI. An extension of the PI model is used to investigate themore » role of angiogenesis and its correlates in glioma response to therapy with the Proliferation-Invasion-Hypoxia- Necrosis-Angiogenesis model (PIHNA). The PIHNA model is used with a brain tissue phantom to predict tumor-induced vasogenic edema, tumor and tissue density that is used in a multi-compartmental MRI signal equation for generation of simulated T2- weighted MRIs. Results: Applying a novel metric of treatment response (Days Gained) to the patient-individualized simulation results predicted that the optimized RT plans would have a significant impact on delaying tumor progression, with Days Gained increases from 21% to 105%. For the T2- MRI simulations, initial validation tests compared average simulated T2 values for white matter, tumor, and peripheral edema to values cited in the literature. Simulated results closely match the characteristic T2 value for each tissue. Conclusion: Patient-individualized simulations using the combination of a biomathematical model with an optimization algorithm for RT generated biologically-guided doses that decreased normal tissue dose and increased therapeutic ratio with the potential to improve survival outcomes for treatment of glioblastoma. Simulated T2-MRI is shown to be consistent with known physics of MRI and can be used to further investigate biological drivers of imaging-based response to RT.« less
Detailed characteristics of drop-laden mixing layers: LES predictions compared to DNS

NASA Technical Reports Server (NTRS)

Okong'o, N.; Leboissetier, A.; Bellan, J.

2004-01-01

Results have been compared from Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) of a temporal mixing layer laden with evaporating drops, to assess the ability of LES to reproduce detailed characteristics of DNS.
Computational Wear Simulation of Patellofemoral Articular Cartilage during In Vitro Testing

PubMed Central

Li, Lingmin; Patil, Shantanu; Steklov, Nick; Bae, Won; Temple-Wong, Michele; D'Lima, Darryl D.; Sah, Robert L.; Fregly, Benjamin J.

2011-01-01

Though changes in normal joint motions and loads (e.g., following anterior cruciate ligament injury) contribute to the development of knee osteoarthritis, the precise mechanism by which these changes induce osteoarthritis remains unknown. As a first step toward identifying this mechanism, this study evaluates computational wear simulations of a patellofemoral joint specimen wear tested on a knee simulator machine. A multi-body dynamic model of the specimen mounted in the simulator machine was constructed in commercial computer-aided engineering software. A custom elastic foundation contact model was used to calculate contact pressures and wear on the femoral and patellar articular surfaces using geometry created from laser scan and MR data. Two different wear simulation approaches were investigated – one that wore the surface geometries gradually over a sequence of 10 one-cycle dynamic simulations (termed the “progressive” approach), and one that wore the surface geometries abruptly using results from a single one-cycle dynamic simulation (termed the “non-progressive” approach). The progressive approach with laser scan geometry reproduced the experimentally measured wear depths and areas for both the femur and patella. The less costly non-progressive approach predicted deeper wear depths, especially on the patella, but had little influence on predicted wear areas. Use of MR data for creating the articular and subchondral bone geometry altered wear depth and area predictions by at most 13%. These results suggest that MR-derived geometry may be sufficient for simulating articular cartilage wear in vivo and that a progressive simulation approach may be needed for the patella and tibia since both remain in continuous contact with the femur. PMID:21453922

Computational wear simulation of patellofemoral articular cartilage during in vitro testing.

PubMed

Li, Lingmin; Patil, Shantanu; Steklov, Nick; Bae, Won; Temple-Wong, Michele; D'Lima, Darryl D; Sah, Robert L; Fregly, Benjamin J

2011-05-17

Though changes in normal joint motions and loads (e.g., following anterior cruciate ligament injury) contribute to the development of knee osteoarthritis, the precise mechanism by which these changes induce osteoarthritis remains unknown. As a first step toward identifying this mechanism, this study evaluates computational wear simulations of a patellofemoral joint specimen wear tested on a knee simulator machine. A multibody dynamic model of the specimen mounted in the simulator machine was constructed in commercial computer-aided engineering software. A custom elastic foundation contact model was used to calculate contact pressures and wear on the femoral and patellar articular surfaces using geometry created from laser scan and MR data. Two different wear simulation approaches were investigated--one that wore the surface geometries gradually over a sequence of 10 one-cycle dynamic simulations (termed the "progressive" approach), and one that wore the surface geometries abruptly using results from a single one-cycle dynamic simulation (termed the "non-progressive" approach). The progressive approach with laser scan geometry reproduced the experimentally measured wear depths and areas for both the femur and patella. The less costly non-progressive approach predicted deeper wear depths, especially on the patella, but had little influence on predicted wear areas. Use of MR data for creating the articular and subchondral bone geometry altered wear depth and area predictions by at most 13%. These results suggest that MR-derived geometry may be sufficient for simulating articular cartilage wear in vivo and that a progressive simulation approach may be needed for the patella and tibia since both remain in continuous contact with the femur. Copyright © 2011 Elsevier Ltd. All rights reserved.
Why are some animal populations unaffected or positively affected by roads?

PubMed

Rytwinski, Trina; Fahrig, Lenore

2013-11-01

In reviews on effects of roads on animal population abundance we found that most effects are negative; however, there are also many neutral and positive responses [Fahrig and Rytwinski (Ecol Soc 14:21, 2009; Rytwinski and Fahrig (Biol Conserv 147:87-98, 2012)]. Here we use an individual-based simulation model to: (1) confirm predictions from the existing literature of the combinations of species traits and behavioural responses to roads that lead to negative effects of roads on animal population abundance, and (2) improve prediction of the combinations of species traits and behavioural responses to roads that lead to neutral and positive effects of roads on animal population abundance. Simulations represented a typical situation in which road mitigation is contemplated, i.e. rural landscapes containing a relatively low density (up to 1.86 km/km(2)) of high-traffic roads, with continuous habitat between the roads. In these landscapes, the simulations predict that populations of species with small territories and movement ranges, and high reproductive rates, i.e. many small mammals and birds, should not be reduced by roads. Contrary to previous suggestions, the results also predict that populations of species that obtain a resource from roads (e.g. vultures) do not increase with increasing road density. In addition, our simulations support the predation release hypothesis for positive road effects on prey (both small- and large-bodied prey), whereby abundance of a prey species increased with increasing road density due to reduced predation by generalist road-affected predators. The simulations also predict an optimal road density for the large-bodied prey species if it avoids roads or traffic emissions. Overall, the simulation results suggest that in rural landscapes containing high-traffic roads, there are many species for which road mitigation may not be necessary; mitigation efforts should be tailored to the species that show negative population responses to roads.
Probabilistic Simulation for Nanocomposite Characterization

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Coroneos, Rula M.

2007-01-01

A unique probabilistic theory is described to predict the properties of nanocomposites. The simulation is based on composite micromechanics with progressive substructuring down to a nanoscale slice of a nanofiber where all the governing equations are formulated. These equations have been programmed in a computer code. That computer code is used to simulate uniaxial strengths properties of a mononanofiber laminate. The results are presented graphically and discussed with respect to their practical significance. These results show smooth distributions.
Composite Cure Process Modeling and Simulations using COMPRO(Registered Trademark) and Validation of Residual Strains using Fiber Optics Sensors

NASA Technical Reports Server (NTRS)

Sreekantamurthy, Thammaiah; Hudson, Tyler B.; Hou, Tan-Hung; Grimsley, Brian W.

2016-01-01

Composite cure process induced residual strains and warping deformations in composite components present significant challenges in the manufacturing of advanced composite structure. As a part of the Manufacturing Process and Simulation initiative of the NASA Advanced Composite Project (ACP), research is being conducted on the composite cure process by developing an understanding of the fundamental mechanisms by which the process induced factors influence the residual responses. In this regard, analytical studies have been conducted on the cure process modeling of composite structural parts with varied physical, thermal, and resin flow process characteristics. The cure process simulation results were analyzed to interpret the cure response predictions based on the underlying physics incorporated into the modeling tool. In the cure-kinetic analysis, the model predictions on the degree of cure, resin viscosity and modulus were interpreted with reference to the temperature distribution in the composite panel part and tool setup during autoclave or hot-press curing cycles. In the fiber-bed compaction simulation, the pore pressure and resin flow velocity in the porous media models, and the compaction strain responses under applied pressure were studied to interpret the fiber volume fraction distribution predictions. In the structural simulation, the effect of temperature on the resin and ply modulus, and thermal coefficient changes during curing on predicted mechanical strains and chemical cure shrinkage strains were studied to understand the residual strains and stress response predictions. In addition to computational analysis, experimental studies were conducted to measure strains during the curing of laminated panels by means of optical fiber Bragg grating sensors (FBGs) embedded in the resin impregnated panels. The residual strain measurements from laboratory tests were then compared with the analytical model predictions. The paper describes the cure process procedures and residual strain predications, and discusses pertinent experimental results from the validation studies.
Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface

PubMed Central

Abramyan, Tigran M.; Hyde-Volpe, David L.; Stuart, Steven J.; Latour, Robert A.

2017-01-01

The use of standard molecular dynamics simulation methods to predict the interactions of a protein with a material surface have the inherent limitations of lacking the ability to determine the most likely conformations and orientations of the adsorbed protein on the surface and to determine the level of convergence attained by the simulation. In addition, standard mixing rules are typically applied to combine the nonbonded force field parameters of the solution and solid phases the system to represent interfacial behavior without validation. As a means to circumvent these problems, the authors demonstrate the application of an efficient advanced sampling method (TIGER2A) for the simulation of the adsorption of hen egg-white lysozyme on a crystalline (110) high-density polyethylene surface plane. Simulations are conducted to generate a Boltzmann-weighted ensemble of sampled states using force field parameters that were validated to represent interfacial behavior for this system. The resulting ensembles of sampled states were then analyzed using an in-house-developed cluster analysis method to predict the most probable orientations and conformations of the protein on the surface based on the amount of sampling performed, from which free energy differences between the adsorbed states were able to be calculated. In addition, by conducting two independent sets of TIGER2A simulations combined with cluster analyses, the authors demonstrate a method to estimate the degree of convergence achieved for a given amount of sampling. The results from these simulations demonstrate that these methods enable the most probable orientations and conformations of an adsorbed protein to be predicted and that the use of our validated interfacial force field parameter set provides closer agreement to available experimental results compared to using standard CHARMM force field parameterization to represent molecular behavior at the interface. PMID:28514864
Simulation of size-exclusion chromatography distribution coefficients of comb-shaped molecules in spherical pores comparison of simulation and experiment.

PubMed

Radke, Wolfgang

2004-03-05

Simulations of the distribution coefficients of linear polymers and regular combs with various spacings between the arms have been performed. The distribution coefficients were plotted as a function of the number of segments in order to compare the size exclusion chromatography (SEC)-elution behavior of combs relative to linear molecules. By comparing the simulated SEC-calibration curves it is possible to predict the elution behavior of comb-shaped polymers relative to linear ones. In order to compare the results obtained by computer simulations with experimental data, a variety of comb-shaped polymers varying in side chain length, spacing between the side chains and molecular weights of the backbone were analyzed by SEC with light-scattering detection. It was found that the computer simulations could predict the molecular weights of linear molecules having the same retention volume with an accuracy of about 10%, i.e. the error in the molecular weight obtained by calculating the molecular weight of the comb-polymer based on a calibration curve constructed using linear standards and the results of the computer simulations are of the same magnitude as the experimental error of absolute molecular weight determination.
Predicting patchy particle crystals: variable box shape simulations and evolutionary algorithms.

PubMed

Bianchi, Emanuela; Doppelbauer, Günther; Filion, Laura; Dijkstra, Marjolein; Kahl, Gerhard

2012-06-07

We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.
Contact and Impact Dynamic Modeling Capabilities of LS-DYNA for Fluid-Structure Interaction Problems

DTIC Science & Technology

2010-12-02

rigid sphere in a vertical water entry,” Applied Ocean Research, 13(1), pp. 43-48. Monaghan, J.J., 1994. “ Simulating free surface flows with SPH ...The kinematic free surface condition was used to determine the intersection between the free surface and the body in the outer flow domain...and the results were compared with analytical and numerical predictions. The predictive capability of ALE and SPH features of LS-DYNA for simulation
High fidelity studies of exploding foil initiator bridges, Part 3: ALEGRA MHD simulations

NASA Astrophysics Data System (ADS)

Neal, William; Garasi, Christopher

2017-01-01

Simulations of high voltage detonators, such as Exploding Bridgewire (EBW) and Exploding Foil Initiators (EFI), have historically been simple, often empirical, one-dimensional models capable of predicting parameters such as current, voltage, and in the case of EFIs, flyer velocity. Experimental methods have correspondingly generally been limited to the same parameters. With the advent of complex, first principles magnetohydrodynamic codes such as ALEGRA and ALE-MHD, it is now possible to simulate these components in three dimensions, and predict a much greater range of parameters than before. A significant improvement in experimental capability was therefore required to ensure these simulations could be adequately verified. In this third paper of a three part study, the experimental results presented in part 2 are compared against 3-dimensional MHD simulations. This improved experimental capability, along with advanced simulations, offer an opportunity to gain a greater understanding of the processes behind the functioning of EBW and EFI detonators.
Predictability of the 1997 and 1998 South Asian Summer Monsoons

NASA Technical Reports Server (NTRS)

Schubert, Siegfred D.; Wu, Man Li

2000-01-01

The predictability of the 1997 and 1998 south Asian summer monsoon winds is examined from an ensemble of 10 Atmospheric General Circulation Model (AGCM) simulations with prescribed sea surface temperatures (SSTs) and soil moisture, The simulations are started in September 1996 so that they have lost all memory of the atmospheric initial conditions for the periods of interest. The model simulations show that the 1998 monsoon is considerably more predictable than the 1997 monsoon. During May and June of 1998 the predictability of the low-level wind anomalies is largely associated with a local response to anomalously warm Indian Ocean SSTs. Predictability increases late in the season (July and August) as a result of the strengthening of the anomalous Walker circulation and the associated development of easterly low level wind anomalies that extend westward across India and the Arabian Sea. During these months the model is also the most skillful with the observations showing a similar late-season westward extension of the easterly CD wind anomalies. The model shows little predictability or skill in the low level winds over southeast Asia during, 1997. Predictable wind anomalies do occur over the western Indian Ocean and Indonesia, however, over the Indian Ocean they are a response to SST anomalies that were wind driven and they show no skill. The reduced predictability in the low level winds during 1997 appears to be the result of a weaker (compared with 1998) simulated anomalous Walker circulation, while the reduced skill is associated with pronounced intraseasonal activity that is not well captured by the model. Remarkably, the model does produce an ensemble mean Madden-Julian Oscillation (MJO) response that is approximately in phase with (though weaker than) the observed MJ0 anomalies. This is consistent with the idea that SST coupling may play an important role in the MJO.
Simulations of a Vibrissa Slipping along a Straight Edge and an Analysis of Frictional Effects during Whisking

PubMed Central

Huet, Lucie A.; Hartmann, Mitra J.Z.

2017-01-01

During tactile exploration, rats sweep their whiskers against objects in a motion called whisking. Here we investigate how a whisker slips along an object’s edge and how friction affects the resulting tactile signals. First, a frictionless model is developed to simulate whisker slip along a straight edge and compared with a previous model that incorporates friction but cannot simulate slip. Results of both models are compared to behavioral data obtained as a rat whisked against a smooth, stainless steel peg. As expected, the frictionless model predicts larger magnitudes of vertical slip than observed experimentally. The frictionless model also predicts forces and moments at the whisker base that are smaller and have a different direction than those predicted by the model with friction. Estimates for the friction coefficient yielded values near 0.48 (whisker/stainless steel). The present work provides the first assessments of the effects of friction on the mechanical signals received by the follicle during active whisking. It also demonstrates a proof-of-principle approach for reducing whisker tracking requirements during experiments and demonstrates the feasibility of simulating a full array of vibrissae whisking against a peg. PMID:26829805
Steady flow of smooth, inelastic particles on a bumpy inclined plane: Hard and soft particle simulations

NASA Astrophysics Data System (ADS)

Tripathi, Anurag; Khakhar, D. V.

2010-04-01

We study smooth, slightly inelastic particles flowing under gravity on a bumpy inclined plane using event-driven and discrete-element simulations. Shallow layers (ten particle diameters) are used to enable simulation using the event-driven method within reasonable computational times. Steady flows are obtained in a narrow range of angles (13°-14.5°) ; lower angles result in stopping of the flow and higher angles in continuous acceleration. The flow is relatively dense with the solid volume fraction, ν≈0.5 , and significant layering of particles is observed. We derive expressions for the stress, heat flux, and dissipation for the hard and soft particle models from first principles. The computed mean velocity, temperature, stress, dissipation, and heat flux profiles of hard particles are compared to soft particle results for different values of stiffness constant (k) . The value of stiffness constant for which results for hard and soft particles are identical is found to be k≥2×106mg/d , where m is the mass of a particle, g is the acceleration due to gravity, and d is the particle diameter. We compare the simulation results to constitutive relations obtained from the kinetic theory of Jenkins and Richman [J. T. Jenkins and M. W. Richman, Arch. Ration. Mech. Anal. 87, 355 (1985)] for pressure, dissipation, viscosity, and thermal conductivity. We find that all the quantities are very well predicted by kinetic theory for volume fractions ν<0.5 . At higher densities, obtained for thicker layers ( H=15d and H=20d ), the kinetic theory does not give accurate prediction. Deviations of the kinetic theory predictions from simulation results are relatively small for dissipation and heat flux and most significant deviations are observed for shear viscosity and pressure. The results indicate the range of applicability of soft particle simulations and kinetic theory for dense flows.
Epidemiologic research using probabilistic outcome definitions.

PubMed

Cai, Bing; Hennessy, Sean; Lo Re, Vincent; Small, Dylan S

2015-01-01

Epidemiologic studies using electronic healthcare data often define the presence or absence of binary clinical outcomes by using algorithms with imperfect specificity, sensitivity, and positive predictive value. This results in misclassification and bias in study results. We describe and evaluate a new method called probabilistic outcome definition (POD) that uses logistic regression to estimate the probability of a clinical outcome using multiple potential algorithms and then uses multiple imputation to make valid inferences about the risk ratio or other epidemiologic parameters of interest. We conducted a simulation to evaluate the performance of the POD method with two variables that can predict the true outcome and compared the POD method with the conventional method. The simulation results showed that when the true risk ratio is equal to 1.0 (null), the conventional method based on a binary outcome provides unbiased estimates. However, when the risk ratio is not equal to 1.0, the traditional method, either using one predictive variable or both predictive variables to define the outcome, is biased when the positive predictive value is <100%, and the bias is very severe when the sensitivity or positive predictive value is poor (less than 0.75 in our simulation). In contrast, the POD method provides unbiased estimates of the risk ratio both when this measure of effect is equal to 1.0 and not equal to 1.0. Even when the sensitivity and positive predictive value are low, the POD method continues to provide unbiased estimates of the risk ratio. The POD method provides an improved way to define outcomes in database research. This method has a major advantage over the conventional method in that it provided unbiased estimates of risk ratios and it is easy to use. Copyright © 2014 John Wiley & Sons, Ltd.
High-resolution simulations of cylindrical void collapse in energetic materials: Effect of primary and secondary collapse on initiation thresholds

NASA Astrophysics Data System (ADS)

Rai, Nirmal Kumar; Schmidt, Martin J.; Udaykumar, H. S.

2017-04-01

Void collapse in energetic materials leads to hot spot formation and enhanced sensitivity. Much recent work has been directed towards simulation of collapse-generated reactive hot spots. The resolution of voids in calculations to date has varied as have the resulting predictions of hot spot intensity. Here we determine the required resolution for reliable cylindrical void collapse calculations leading to initiation of chemical reactions. High-resolution simulations of collapse provide new insights into the mechanism of hot spot generation. It is found that initiation can occur in two different modes depending on the loading intensity: Either the initiation occurs due to jet impact at the first collapse instant or it can occur at secondary lobes at the periphery of the collapsed void. A key observation is that secondary lobe collapse leads to large local temperatures that initiate reactions. This is due to a combination of a strong blast wave from the site of primary void collapse and strong colliding jets and vortical flows generated during the collapse of the secondary lobes. The secondary lobe collapse results in a significant lowering of the predicted threshold for ignition of the energetic material. The results suggest that mesoscale simulations of void fields may suffer from significant uncertainty in threshold predictions because unresolved calculations cannot capture the secondary lobe collapse phenomenon. The implications of this uncertainty for mesoscale simulations are discussed in this paper.
Development and analysis of air quality modeling simulations for hazardous air pollutants

NASA Astrophysics Data System (ADS)

Luecken, D. J.; Hutzell, W. T.; Gipson, G. L.

The concentrations of five hazardous air pollutants were simulated using the community multi-scale air quality (CMAQ) modeling system. Annual simulations were performed over the continental United States for the entire year of 2001 to support human exposure estimates. Results are shown for formaldehyde, acetaldehyde, benzene, 1,3-butadiene and acrolein. Photochemical production in the atmosphere is predicted to dominate ambient formaldehyde and acetaldehyde concentrations, and to account for a significant fraction of ambient acrolein concentrations. Spatial and temporal variations are large throughout the domain over the year. Predicted concentrations are compared with observations for formaldehyde, acetaldehyde, benzene and 1,3-butadiene. Although the modeling results indicate an overall slight tendency towards underprediction, they reproduce episodic and seasonal behavior of pollutant concentrations at many monitors with good skill.
Computer simulation studies of anisotropic systems. XXXII. Field-induction of a smectic A phase in a Gay-Berne mesogen

NASA Astrophysics Data System (ADS)

Luckhurst, G. R.; Saielli, G.

2000-03-01

Molecular field theory predicts the induction of a smectic A phase by the application of a field, either magnetic or electric, to a nematic phase. This intriguing behavior results from an enhancement of the orientational order which is coupled to the translational order and so shifts the smectic A-nematic transition. To test this prediction we have investigated a system of Gay-Berne mesogenic molecules subject to an applied field of second rank using isothermal-isobaric Monte Carlo simulations. The results of our calculations are compared with the Kventsel-Luckhurst-Zewdie molecular field theory of smectogens, modified to include the effect of an external field. We have also used the simulations to explore the possibility of inducing more ordered smectic phases with stronger fields.
Climate Modeling and Causal Identification for Sea Ice Predictability

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

Hunke, Elizabeth Clare; Urrego Blanco, Jorge Rolando; Urban, Nathan Mark

This project aims to better understand causes of ongoing changes in the Arctic climate system, particularly as decreasing sea ice trends have been observed in recent decades and are expected to continue in the future. As part of the Sea Ice Prediction Network, a multi-agency effort to improve sea ice prediction products on seasonal-to-interannual time scales, our team is studying sensitivity of sea ice to a collection of physical process and feedback mechanism in the coupled climate system. During 2017 we completed a set of climate model simulations using the fully coupled ACME-HiLAT model. The simulations consisted of experiments inmore » which cloud, sea ice, and air-ocean turbulent exchange parameters previously identified as important for driving output uncertainty in climate models were perturbed to account for parameter uncertainty in simulated climate variables. We conducted a sensitivity study to these parameters, which built upon a previous study we made for standalone simulations (Urrego-Blanco et al., 2016, 2017). Using the results from the ensemble of coupled simulations, we are examining robust relationships between climate variables that emerge across the experiments. We are also using causal discovery techniques to identify interaction pathways among climate variables which can help identify physical mechanisms and provide guidance in predictability studies. This work further builds on and leverages the large ensemble of standalone sea ice simulations produced in our previous w14_seaice project.« less
Mars Science Laboratory Rover System Thermal Test

NASA Technical Reports Server (NTRS)

Novak, Keith S.; Kempenaar, Joshua E.; Liu, Yuanming; Bhandari, Pradeep; Dudik, Brenda A.

2012-01-01

On November 26, 2011, NASA launched a large (900 kg) rover as part of the Mars Science Laboratory (MSL) mission to Mars. The MSL rover is scheduled to land on Mars on August 5, 2012. Prior to launch, the Rover was successfully operated in simulated mission extreme environments during a 16-day long Rover System Thermal Test (STT). This paper describes the MSL Rover STT, test planning, test execution, test results, thermal model correlation and flight predictions. The rover was tested in the JPL 25-Foot Diameter Space Simulator Facility at the Jet Propulsion Laboratory (JPL). The Rover operated in simulated Cruise (vacuum) and Mars Surface environments (8 Torr nitrogen gas) with mission extreme hot and cold boundary conditions. A Xenon lamp solar simulator was used to impose simulated solar loads on the rover during a bounding hot case and during a simulated Mars diurnal test case. All thermal hardware was exercised and performed nominally. The Rover Heat Rejection System, a liquid-phase fluid loop used to transport heat in and out of the electronics boxes inside the rover chassis, performed better than predicted. Steady state and transient data were collected to allow correlation of analytical thermal models. These thermal models were subsequently used to predict rover thermal performance for the MSL Gale Crater landing site. Models predict that critical hardware temperatures will be maintained within allowable flight limits over the entire 669 Sol surface mission.
A Systems Approach to College Drinking: Development of a Deterministic Model for Testing Alcohol Control Policies*

PubMed Central

Scribner, Richard; Ackleh, Azmy S.; Fitzpatrick, Ben G.; Jacquez, Geoffrey; Thibodeaux, Jeremy J.; Rommel, Robert; Simonsen, Neal

2009-01-01

Objective: The misuse and abuse of alcohol among college students remain persistent problems. Using a systems approach to understand the dynamics of student drinking behavior and thus forecasting the impact of campus policy to address the problem represents a novel approach. Toward this end, the successful development of a predictive mathematical model of college drinking would represent a significant advance for prevention efforts. Method: A deterministic, compartmental model of college drinking was developed, incorporating three processes: (1) individual factors, (2) social interactions, and (3) social norms. The model quantifies these processes in terms of the movement of students between drinking compartments characterized by five styles of college drinking: abstainers, light drinkers, moderate drinkers, problem drinkers, and heavy episodic drinkers. Predictions from the model were first compared with actual campus-level data and then used to predict the effects of several simulated interventions to address heavy episodic drinking. Results: First, the model provides a reasonable fit of actual drinking styles of students attending Social Norms Marketing Research Project campuses varying by “wetness” and by drinking styles of matriculating students. Second, the model predicts that a combination of simulated interventions targeting heavy episodic drinkers at a moderately “dry” campus would extinguish heavy episodic drinkers, replacing them with light and moderate drinkers. Instituting the same combination of simulated interventions at a moderately “wet” campus would result in only a moderate reduction in heavy episodic drinkers (i.e., 50% to 35%). Conclusions: A simple, five-state compartmental model adequately predicted the actual drinking patterns of students from a variety of campuses surveyed in the Social Norms Marketing Research Project study. The model predicted the impact on drinking patterns of several simulated interventions to address heavy episodic drinking on various types of campuses. PMID:19737506
New Paradigm for Translational Modeling to Predict Long‐term Tuberculosis Treatment Response

PubMed Central

Bartelink, IH; Zhang, N; Keizer, RJ; Strydom, N; Converse, PJ; Dooley, KE; Nuermberger, EL

2017-01-01

Abstract Disappointing results of recent tuberculosis chemotherapy trials suggest that knowledge gained from preclinical investigations was not utilized to maximal effect. A mouse‐to‐human translational pharmacokinetics (PKs) – pharmacodynamics (PDs) model built on a rich mouse database may improve clinical trial outcome predictions. The model included Mycobacterium tuberculosis growth function in mice, adaptive immune response effect on bacterial growth, relationships among moxifloxacin, rifapentine, and rifampin concentrations accelerating bacterial death, clinical PK data, species‐specific protein binding, drug‐drug interactions, and patient‐specific pathology. Simulations of recent trials testing 4‐month regimens predicted 65% (95% confidence interval [CI], 55–74) relapse‐free patients vs. 80% observed in the REMox‐TB trial, and 79% (95% CI, 72–87) vs. 82% observed in the Rifaquin trial. Simulation of 6‐month regimens predicted 97% (95% CI, 93–99) vs. 92% and 95% observed in 2RHZE/4RH control arms, and 100% predicted and observed in the 35 mg/kg rifampin arm of PanACEA MAMS. These results suggest that the model can inform regimen optimization and predict outcomes of ongoing trials. PMID:28561946

Simulation of periodically focused, adiabatic thermal beams

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

Chen, C.; Akylas, T. R.; Barton, T. J.

2012-12-21

Self-consistent particle-in-cell simulations are performed to verify earlier theoretical predictions of adiabatic thermal beams in a periodic solenoidal magnetic focusing field [K.R. Samokhvalova, J. Zhou and C. Chen, Phys. Plasma 14, 103102 (2007); J. Zhou, K.R. Samokhvalova and C. Chen, Phys. Plasma 15, 023102 (2008)]. In particular, results are obtained for adiabatic thermal beams that do not rotate in the Larmor frame. For such beams, the theoretical predictions of the rms beam envelope, the conservations of the rms thermal emittances, the adiabatic equation of state, and the Debye length are verified in the simulations. Furthermore, the adiabatic thermal beam ismore » found be stable in the parameter regime where the simulations are performed.« less
Thermal Stabilization of Dihydrofolate Reductase Using Monte Carlo Unfolding Simulations and Its Functional Consequences

PubMed Central

Whitney, Anna; Shakhnovich, Eugene I.

2015-01-01

Design of proteins with desired thermal properties is important for scientific and biotechnological applications. Here we developed a theoretical approach to predict the effect of mutations on protein stability from non-equilibrium unfolding simulations. We establish a relative measure based on apparent simulated melting temperatures that is independent of simulation length and, under certain assumptions, proportional to equilibrium stability, and we justify this theoretical development with extensive simulations and experimental data. Using our new method based on all-atom Monte-Carlo unfolding simulations, we carried out a saturating mutagenesis of Dihydrofolate Reductase (DHFR), a key target of antibiotics and chemotherapeutic drugs. The method predicted more than 500 stabilizing mutations, several of which were selected for detailed computational and experimental analysis. We find a highly significant correlation of r = 0.65–0.68 between predicted and experimentally determined melting temperatures and unfolding denaturant concentrations for WT DHFR and 42 mutants. The correlation between energy of the native state and experimental denaturation temperature was much weaker, indicating the important role of entropy in protein stability. The most stabilizing point mutation was D27F, which is located in the active site of the protein, rendering it inactive. However for the rest of mutations outside of the active site we observed a weak yet statistically significant positive correlation between thermal stability and catalytic activity indicating the lack of a stability-activity tradeoff for DHFR. By combining stabilizing mutations predicted by our method, we created a highly stable catalytically active E. coli DHFR mutant with measured denaturation temperature 7.2°C higher than WT. Prediction results for DHFR and several other proteins indicate that computational approaches based on unfolding simulations are useful as a general technique to discover stabilizing mutations. PMID:25905910
Numerical prediction of meteoric infrasound signatures

NASA Astrophysics Data System (ADS)

Nemec, Marian; Aftosmis, Michael J.; Brown, Peter G.

2017-06-01

We present a thorough validation of a computational approach to predict infrasonic signatures of centimeter-sized meteoroids. This is the first direct comparison of computational results with well-calibrated observations that include trajectories, optical masses and ground pressure signatures. We assume that the energy deposition along the meteor trail is dominated by atmospheric drag and simulate a steady, inviscid flow of air in thermochemical equilibrium to compute a near-body pressure signature of the meteoroid. This signature is then propagated through a stratified and windy atmosphere to the ground using a methodology from aircraft sonic-boom analysis. The results show that when the source of the signature is the cylindrical Mach-cone, the simulations closely match the observations. The prediction of the shock rise-time, the zero-peak amplitude of the waveform and the duration of the positive pressure phase are consistently within 10% of the measurements. Uncertainty in primarily the shape of the meteoroid results in a poorer prediction of the trailing part of the waveform. Overall, our results independently verify energy deposition estimates deduced from optical observations.
Application of Deep Learning to Detect Precursors of Tropical Cyclone

NASA Astrophysics Data System (ADS)

Matsuoka, D.; Nakano, M.; Sugiyama, D.; Uchida, S.

2017-12-01

Tropical cyclones (TCs) affect significant damage to human society. Predicting TC generation as soon as possible is important issue in both academic and social perspectives. In the present work, we investigate the probability of predicting TCs seven days prior using deep neural networks. The training data is produced from 30-year cloud resolving global atmospheric simulation (NICAM) with 14 km horizontal resolution (Kodama et al., 2015). We employed a TCs tracking algorithm (Sugi et al., 2002; Nakano et al., 2015) to NICAM simulation data in order to generate supervised cloud images (horizontal sizes are 800-1,000km). We generate approximately one million images of "TCs (include their precursors)" and "not TCs (low pressure clouds)". We generate ten types of image classifier based on 2-dimensional convolutional neural network, includes four convolutional layers, three pooling layers and two fully connected layers. The final predicted results are obtained by these ensemble mean values. Generated classifiers are applied to untrained global simulation data (four million test images). As a result, we succeeded in predicting the precursors of TCs seven and five days before their formation with a Recall of 88.6% and 89.6% (Precision is 11.4%), respectively.
The fatigue life prediction of aluminium alloy using genetic algorithm and neural network

NASA Astrophysics Data System (ADS)

Susmikanti, Mike

2013-09-01

The behavior of the fatigue life of the industrial materials is very important. In many cases, the material with experiencing fatigue life cannot be avoided, however, there are many ways to control their behavior. Many investigations of the fatigue life phenomena of alloys have been done, but it is high cost and times consuming computation. This paper report the modeling and simulation approaches to predict the fatigue life behavior of Aluminum Alloys and resolves some problems of computation. First, the simulation using genetic algorithm was utilized to optimize the load to obtain the stress values. These results can be used to provide N-cycle fatigue life of the material. Furthermore, the experimental data was applied as input data in the neural network learning, while the samples data were applied for testing of the training data. Finally, the multilayer perceptron algorithm is applied to predict whether the given data sets in accordance with the fatigue life of the alloy. To achieve rapid convergence, the Levenberg-Marquardt algorithm was also employed. The simulations results shows that the fatigue behaviors of aluminum under pressure can be predicted. In addition, implementation of neural networks successfully identified a model for material fatigue life.
Towards peptide vaccines against Zika virus: Immunoinformatics combined with molecular dynamics simulations to predict antigenic epitopes of Zika viral proteins.

PubMed

Usman Mirza, Muhammad; Rafique, Shazia; Ali, Amjad; Munir, Mobeen; Ikram, Nazia; Manan, Abdul; Salo-Ahen, Outi M H; Idrees, Muhammad

2016-12-09

The recent outbreak of Zika virus (ZIKV) infection in Brazil has developed to a global health concern due to its likely association with birth defects (primary microcephaly) and neurological complications. Consequently, there is an urgent need to develop a vaccine to prevent or a medicine to treat the infection. In this study, immunoinformatics approach was employed to predict antigenic epitopes of Zika viral proteins to aid in development of a peptide vaccine against ZIKV. Both linear and conformational B-cell epitopes as well as cytotoxic T-lymphocyte (CTL) epitopes were predicted for ZIKV Envelope (E), NS3 and NS5 proteins. We further investigated the binding interactions of altogether 15 antigenic CTL epitopes with three class I major histocompatibility complex (MHC I) proteins after docking the peptides to the binding groove of the MHC I proteins. The stability of the resulting peptide-MHC I complexes was further studied by molecular dynamics simulations. The simulation results highlight the limits of rigid-body docking methods. Some of the antigenic epitopes predicted and analyzed in this work might present a preliminary set of peptides for future vaccine development against ZIKV.
SWMF Global Magnetosphere Simulations of January 2005: Geomagnetic Indices and Cross-Polar Cap Potential

NASA Astrophysics Data System (ADS)

Haiducek, John D.; Welling, Daniel T.; Ganushkina, Natalia Y.; Morley, Steven K.; Ozturk, Dogacan Su

2017-12-01

We simulated the entire month of January 2005 using the Space Weather Modeling Framework (SWMF) with observed solar wind data as input. We conducted this simulation with and without an inner magnetosphere model and tested two different grid resolutions. We evaluated the model's accuracy in predicting Kp, SYM-H, AL, and cross-polar cap potential (CPCP). We find that the model does an excellent job of predicting the SYM-H index, with a root-mean-square error (RMSE) of 17-18 nT. Kp is predicted well during storm time conditions but overpredicted during quiet times by a margin of 1 to 1.7 Kp units. AL is predicted reasonably well on average, with an RMSE of 230-270 nT. However, the model reaches the largest negative AL values significantly less often than the observations. The model tended to overpredict CPCP, with RMSE values on the order of 46-48 kV. We found the results to be insensitive to grid resolution, with the exception of the rate of occurrence for strongly negative AL values. The use of the inner magnetosphere component, however, affected results significantly, with all quantities except CPCP improved notably when the inner magnetosphere model was on.
SPH-DEM approach to numerically simulate the deformation of three-dimensional RBCs in non-uniform capillaries.

PubMed

Polwaththe-Gallage, Hasitha-Nayanajith; Saha, Suvash C; Sauret, Emilie; Flower, Robert; Senadeera, Wijitha; Gu, YuanTong

2016-12-28

Blood continuously flows through the blood vessels in the human body. When blood flows through the smallest blood vessels, red blood cells (RBCs) in the blood exhibit various types of motion and deformed shapes. Computational modelling techniques can be used to successfully predict the behaviour of the RBCs in capillaries. In this study, we report the application of a meshfree particle approach to model and predict the motion and deformation of three-dimensional RBCs in capillaries. An elastic spring network based on the discrete element method (DEM) is employed to model the three-dimensional RBC membrane. The haemoglobin in the RBC and the plasma in the blood are modelled as smoothed particle hydrodynamics (SPH) particles. For validation purposes, the behaviour of a single RBC in a simple shear flow is examined and compared against experimental results. Then simulations are carried out to predict the behaviour of RBCs in a capillary; (i) the motion of five identical RBCs in a uniform capillary, (ii) the motion of five identical RBCs with different bending stiffness (K b ) values in a stenosed capillary, (iii) the motion of three RBCs in a narrow capillary. Finally five identical RBCs are employed to determine the critical diameter of a stenosed capillary. Validation results showed a good agreement with less than 10% difference. From the above simulations, the following results are obtained; (i) RBCs exhibit different deformation behaviours due to the hydrodynamic interaction between them. (ii) Asymmetrical deformation behaviours of the RBCs are clearly observed when the bending stiffness (K b ) of the RBCs is changed. (iii) The model predicts the ability of the RBCs to squeeze through smaller blood vessels. Finally, from the simulations, the critical diameter of the stenosed section to stop the motion of blood flow is predicted. A three-dimensional spring network model based on DEM in combination with the SPH method is successfully used to model the motion and deformation of RBCs in capillaries. Simulation results reveal that the condition of blood flow stopping depends on the pressure gradient of the capillary and the severity of stenosis of the capillary. In addition, this model is capable of predicting the critical diameter which prevents motion of RBCs for different blood pressures.
Crack Growth Simulation and Residual Strength Prediction in Airplane Fuselages

NASA Technical Reports Server (NTRS)

Chen, Chuin-Shan; Wawrzynek, Paul A.; Ingraffea, Anthony R.

1999-01-01

This is the final report for the NASA funded project entitled "Crack Growth Prediction Methodology for Multi-Site Damage." The primary objective of the project was to create a capability to simulate curvilinear fatigue crack growth and ductile tearing in aircraft fuselages subjected to widespread fatigue damage. The second objective was to validate the capability by way of comparisons to experimental results. Both objectives have been achieved and the results are detailed herein. In the first part of the report, the crack tip opening angle (CTOA) fracture criterion, obtained and correlated from coupon tests to predict fracture behavior and residual strength of built-up aircraft fuselages, is discussed. Geometrically nonlinear, elastic-plastic, thin shell finite element analyses are used to simulate stable crack growth and to predict residual strength. Both measured and predicted results of laboratory flat panel tests and full-scale fuselage panel tests show substantial reduction of residual strength due to the occurrence of multi-site damage (MSD). Detailed comparisons of n stable crack growth history, and residual strength between the predicted and experimental results are used to assess the validity of the analysis methodology. In the second part of the report, issues related to crack trajectory prediction in thin shells; an evolving methodology uses the crack turning phenomenon to improve the structural integrity of aircraft structures are discussed, A directional criterion is developed based on the maximum tangential stress theory, but taking into account the effect of T-stress and fracture toughness orthotropy. Possible extensions of the current crack growth directional criterion to handle geometrically and materially nonlinear problems are discussed. The path independent contour integral method for T-stress evaluation is derived and its accuracy is assessed using a p- and hp-version adaptive finite element method. Curvilinear crack growth is simulated in coupon tests and in full-scale fuselage panel tests. Both T-stress and fracture toughness orthotropy are found to be essential to predict the observed crack paths. The analysis methodology and software program (FRANC3D/STAGS) developed herein allows engineers to maintain aging aircraft economically while insuring continuous airworthiness. Consequently, it will improve the technology to support the safe operation of the current aircraft fleet as well as the design of more damage-tolerant aircraft for the next generation fleet.
Cascade generalized predictive control strategy for boiler drum level.

PubMed

Xu, Min; Li, Shaoyuan; Cai, Wenjian

2005-07-01

This paper proposes a cascade model predictive control scheme for boiler drum level control. By employing generalized predictive control structures for both inner and outer loops, measured and unmeasured disturbances can be effectively rejected, and drum level at constant load is maintained. In addition, nonminimum phase characteristic and system constraints in both loops can be handled effectively by generalized predictive control algorithms. Simulation results are provided to show that cascade generalized predictive control results in better performance than that of well tuned cascade proportional integral differential controllers. The algorithm has also been implemented to control a 75-MW boiler plant, and the results show an improvement over conventional control schemes.
A new model for two-dimensional numerical simulation of pseudo-2D gas-solids fluidized beds

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

Li, Tingwen; Zhang, Yongmin

2013-10-11

Pseudo-two dimensional (pseudo-2D) fluidized beds, for which the thickness of the system is much smaller than the other two dimensions, is widely used to perform fundamental studies on bubble behavior, solids mixing, or clustering phenomenon in different gas-solids fluidization systems. The abundant data from such experimental systems are very useful for numerical model development and validation. However, it has been reported that two-dimensional (2D) computational fluid dynamic (CFD) simulations of pseudo-2D gas-solids fluidized beds usually predict poor quantitative agreement with the experimental data, especially for the solids velocity field. In this paper, a new model is proposed to improve themore » 2D numerical simulations of pseudo-2D gas-solids fluidized beds by properly accounting for the frictional effect of the front and back walls. Two previously reported pseudo-2D experimental systems were simulated with this model. Compared to the traditional 2D simulations, significant improvements in the numerical predictions have been observed and the predicted results are in better agreement with the available experimental data.« less
Crystal engineering of ibuprofen compounds: From molecule to crystal structure to morphology prediction by computational simulation and experimental study

NASA Astrophysics Data System (ADS)

Zhang, Min; Liang, Zuozhong; Wu, Fei; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong

2017-06-01

We selected the crystal structures of ibuprofen with seven common space groups (Cc, P21/c, P212121, P21, Pbca, Pna21, and Pbcn), which was generated from ibuprofen molecule by molecular simulation. The predicted crystal structures of ibuprofen with space group P21/c has the lowest total energy and the largest density, which is nearly indistinguishable with experimental result. In addition, the XRD patterns for predicted crystal structure are highly consistent with recrystallization from solvent of ibuprofen. That indicates that the simulation can accurately predict the crystal structure of ibuprofen from the molecule. Furthermore, based on this crystal structure, we predicted the crystal habit in vacuum using the attachment energy (AE) method and considered solvent effects in a systematic way using the modified attachment energy (MAE) model. The simulation can accurately construct a complete process from molecule to crystal structure to morphology prediction. Experimentally, we observed crystal morphologies in four different polarity solvents compounds (ethanol, acetonitrile, ethyl acetate, and toluene). We found that the aspect ratio decreases of crystal habits in this ibuprofen system were found to vary with increasing solvent relative polarity. Besides, the modified crystal morphologies are in good agreement with the observed experimental morphologies. Finally, this work may guide computer-aided design of the desirable crystal morphology.
Simulating cholinesterase inhibition in birds caused by dietary insecticide exposure

USGS Publications Warehouse

Corson, M.S.; Mora, M.A.; Grant, W.E.

1998-01-01

We describe a stochastic simulation model that simulates avian foraging in an agricultural landscape to evaluate factors affecting dietary insecticide exposure and to predict post-exposure cholinesterase (ChE) inhibition. To evaluate the model, we simulated published field studies and found that model predictions of insecticide decay and ChE inhibition reasonably approximated most observed results. Sensitivity analysis suggested that foraging location usually influenced ChE inhibition more than diet preferences or daily intake rate. Although organophosphorus insecticides usually caused greater inhibition than carbamate insecticides, insecticide toxicity appeared only moderately important. When we simulated impact of heavy insecticide applications during breeding seasons of 15 wild bird species, mean maximum ChE inhibition in most species exceeded 20% at some point. At this level of inhibition, birds may experience nausea and/or may exhibit minor behavioral changes. Simulated risk peaked in April–May and August–September and was lowest in July. ChE inhibition increased with proportion of vegetation in the diet. This model, and ones like it, may help predict insecticide exposure of and sublethal ChE inhibition in grassland animals, thereby reducing dependence of ecological risk assessments on field studies alone.
Spread prediction model of continuous steel tube based on BP neural network

NASA Astrophysics Data System (ADS)

Zhai, Jian-wei; Yu, Hui; Zou, Hai-bei; Wang, San-zhong; Liu, Li-gang

2017-07-01

According to the geometric pass of roll and technological parameters of three-roller continuous mandrel rolling mill in a factory, a finite element model is established to simulate the continuous rolling process of seamless steel tube, and the reliability of finite element model is verified by comparing with the simulation results and actual results of rolling force, wall thickness and outer diameter of the tube. The effect of roller reduction, roller rotation speed and blooming temperature on the spread rule is studied. Based on BP(Back Propagation) neural network technology, a spread prediction model of continuous rolling tube is established for training wall thickness coefficient and spread coefficient of the continuous rolling tube, and the rapid and accurate prediction of continuous rolling tube size is realized.
Modeling of deformation behavior and texture evolution in magnesium alloy using the intermediate $$\\phi$$-model

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

Li, Dongsheng; Ahzi, Said; M'Guil, S. M.

2014-01-06

The viscoplastic intermediate phi-model was applied in this work to predict the deformation behavior and texture evolution in a magnesium alloy, an HCP material. We simulated the deformation behavior with different intergranular interaction strengths and compared the predicted results with available experimental results. In this approach, elasticity is neglected and the plastic deformation mechanisms are assumed as a combination of crystallographic slip and twinning systems. Tests are performed for rolling (plane strain compression) of random textured Mg polycrystal as well as for tensile and compressive tests on rolled Mg sheets. Simulated texture evolutions agree well with experimental data. Activities of twinning and slip, predicted by the intermediatemore » $$\\phi$$-model, reveal the strong anisotropic behavior during tension and compression of rolled sheets.« less
Scaling Analysis of Alloy Solidification and Fluid Flow in a Rectangular Cavity

NASA Astrophysics Data System (ADS)

Plotkowski, A.; Fezi, K.; Krane, M. J. M.

A scaling analysis was performed to predict trends in alloy solidification in a side-cooled rectangular cavity. The governing equations for energy and momentum were scaled in order to determine the dependence of various aspects of solidification on the process parameters for a uniform initial temperature and an isothermal boundary condition. This work improved on previous analyses by adding considerations for the cooling bulk fluid flow. The analysis predicted the time required to extinguish the superheat, the maximum local solidification time, and the total solidification time. The results were compared to a numerical simulation for a Al-4.5 wt.% Cu alloy with various initial and boundary conditions. Good agreement was found between the simulation results and the trends predicted by the scaling analysis.
Prediction of 3D chip formation in the facing cutting with lathe machine using FEM

NASA Astrophysics Data System (ADS)

Prasetyo, Yudhi; Tauviqirrahman, Mohamad; Rusnaldy

2016-04-01

This paper presents the prediction of the chip formation at the machining process using a lathe machine in a more specific way focusing on facing cutting (face turning). The main purpose is to propose a new approach to predict the chip formation with the variation of the cutting directions i.e., the backward and forward direction. In addition, the interaction between stress analysis and chip formation on cutting process was also investigated. The simulations were conducted using three dimensional (3D) finite element method based on ABAQUS software with aluminum and high speed steel (HSS) as the workpiece and the tool materials, respectively. The simulation result showed that the chip resulted using a backward direction depicts a better formation than that using a conventional (forward) direction.
Relation of Parallel Discrete Event Simulation algorithms with physical models

NASA Astrophysics Data System (ADS)

Shchur, L. N.; Shchur, L. V.

2015-09-01

We extend concept of local simulation times in parallel discrete event simulation (PDES) in order to take into account architecture of the current hardware and software in high-performance computing. We shortly review previous research on the mapping of PDES on physical problems, and emphasise how physical results may help to predict parallel algorithms behaviour.
In silico prediction of drug therapy in catecholaminergic polymorphic ventricular tachycardia

PubMed Central

Yang, Pei‐Chi; Moreno, Jonathan D.; Miyake, Christina Y.; Vaughn‐Behrens, Steven B.; Jeng, Mao‐Tsuen; Grandi, Eleonora; Wehrens, Xander H. T.; Noskov, Sergei Y.

2016-01-01

Key points The mechanism of therapeutic efficacy of flecainide for catecholaminergic polymorphic ventricular tachycardia (CPVT) is unclear.Model predictions suggest that Na+ channel effects are insufficient to explain flecainide efficacy in CPVT.This study represents a first step toward predicting therapeutic mechanisms of drug efficacy in the setting of CPVT and then using these mechanisms to guide modelling and simulation to predict alternative drug therapies. Abstract Catecholaminergic polymorphic ventricular tachycardia (CPVT) is an inherited arrhythmia syndrome characterized by fatal ventricular arrhythmias in structurally normal hearts during β‐adrenergic stimulation. Current treatment strategies include β‐blockade, flecainide and ICD implementation – none of which is fully effective and each comes with associated risk. Recently, flecainide has gained considerable interest in CPVT treatment, but its mechanism of action for therapeutic efficacy is unclear. In this study, we performed in silico mutagenesis to construct a CPVT model and then used a computational modelling and simulation approach to make predictions of drug mechanisms and efficacy in the setting of CPVT. Experiments were carried out to validate model results. Our simulations revealed that Na+ channel effects are insufficient to explain flecainide efficacy in CPVT. The pure Na+ channel blocker lidocaine and the antianginal ranolazine were additionally tested and also found to be ineffective. When we tested lower dose combination therapy with flecainide, β‐blockade and CaMKII inhibition, our model predicted superior therapeutic efficacy than with flecainide monotherapy. Simulations indicate a polytherapeutic approach may mitigate side‐effects and proarrhythmic potential plaguing CPVT pharmacological management today. Importantly, our prediction of a novel polytherapy for CPVT was confirmed experimentally. Our simulations suggest that flecainide therapeutic efficacy in CPVT is unlikely to derive from primary interactions with the Na+ channel, and benefit may be gained from an alternative multi‐drug regimen. PMID:26515697
Predictions of Transient Flame Lift-Off Length With Comparison to Single-Cylinder Optical Engine Experiments

DOE PAGES

Senecal, P. K.; Pomraning, E.; Anders, J. W.; ...

2014-05-28

A state-of-the-art, grid-convergent simulation methodology was applied to three-dimensional calculations of a single-cylinder optical engine. A mesh resolution study on a sector-based version of the engine geometry further verified the RANS-based cell size recommendations previously presented by Senecal et al. (“Grid Convergent Spray Models for Internal Combustion Engine CFD Simulations,” ASME Paper No. ICEF2012-92043). Convergence of cylinder pressure, flame lift-off length, and emissions was achieved for an adaptive mesh refinement cell size of 0.35 mm. Furthermore, full geometry simulations, using mesh settings derived from the grid convergence study, resulted in excellent agreement with measurements of cylinder pressure, heat release rate,more » and NOx emissions. On the other hand, the full geometry simulations indicated that the flame lift-off length is not converged at 0.35 mm for jets not aligned with the computational mesh. Further simulations suggested that the flame lift-off lengths for both the nonaligned and aligned jets appear to be converged at 0.175 mm. With this increased mesh resolution, both the trends and magnitudes in flame lift-off length were well predicted with the current simulation methodology. Good agreement between the overall predicted flame behavior and the available chemiluminescence measurements was also achieved. Our present study indicates that cell size requirements for accurate prediction of full geometry flame lift-off lengths may be stricter than those for global combustion behavior. This may be important when accurate soot predictions are required.« less

Predictions of Transient Flame Lift-Off Length With Comparison to Single-Cylinder Optical Engine Experiments

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

Senecal, P. K.; Pomraning, E.; Anders, J. W.

A state-of-the-art, grid-convergent simulation methodology was applied to three-dimensional calculations of a single-cylinder optical engine. A mesh resolution study on a sector-based version of the engine geometry further verified the RANS-based cell size recommendations previously presented by Senecal et al. (“Grid Convergent Spray Models for Internal Combustion Engine CFD Simulations,” ASME Paper No. ICEF2012-92043). Convergence of cylinder pressure, flame lift-off length, and emissions was achieved for an adaptive mesh refinement cell size of 0.35 mm. Furthermore, full geometry simulations, using mesh settings derived from the grid convergence study, resulted in excellent agreement with measurements of cylinder pressure, heat release rate,more » and NOx emissions. On the other hand, the full geometry simulations indicated that the flame lift-off length is not converged at 0.35 mm for jets not aligned with the computational mesh. Further simulations suggested that the flame lift-off lengths for both the nonaligned and aligned jets appear to be converged at 0.175 mm. With this increased mesh resolution, both the trends and magnitudes in flame lift-off length were well predicted with the current simulation methodology. Good agreement between the overall predicted flame behavior and the available chemiluminescence measurements was also achieved. Our present study indicates that cell size requirements for accurate prediction of full geometry flame lift-off lengths may be stricter than those for global combustion behavior. This may be important when accurate soot predictions are required.« less
A new model of cavern diameter based on a validated CFD study on stirring of a highly shear-thinning fluid.

PubMed

Story, Anna; Jaworski, Zdzisław

2017-01-01

Results of numerical simulations of momentum transfer for a highly shear-thinning fluid (0.2% Carbopol) in a stirred tank equipped with a Prochem Maxflo T type impeller are presented. The simulation results were validated using LDA data and both tangential and axial force measurements in the laminar and early transitional flow range. A good agreement between the predicted and experimental results of the local fluid velocity components was found. From the predicted and experimental values of both tangential and axial forces, the power number, Po , and thrust number, Th , were also calculated. Values of the absolute relative deviations were below 4.0 and 10.5%, respectively, for Po and Th , which confirms a satisfactory agreement with experiments. An intensive mixing zone, known as cavern, was observed near the impeller. In this zone, the local values of fluid velocity, strain rate, Metzner-Otto coefficient, shear stress and intensity of energy dissipation were all characterized by strong variability. Based on the results of experimental study a new model using non-dimensional impeller force number was proposed to predict the cavern diameter. Comparative numerical simulations were also carried out for a Newtonian fluid (water) and their results were similarly well verified using LDA measurements, as well as experimental power number values.
Local mechanical properties of LFT injection molded parts: Numerical simulations versus experiments

NASA Astrophysics Data System (ADS)

Desplentere, F.; Soete, K.; Bonte, H.; Debrabandere, E.

2014-05-01

In predictive engineering for polymer processes, the proper prediction of material microstructure from known processing conditions and constituent material properties is a critical step forward properly predicting bulk properties in the finished composite. Operating within the context of long-fiber thermoplastics (LFT, length < 15mm) this investigation concentrates on the prediction of the local mechanical properties of an injection molded part. To realize this, the Autodesk Simulation Moldflow Insight 2014 software has been used. In this software, a fiber breakage algorithm for the polymer flow inside the mold is available. Using well known micro mechanic formulas allow to combine the local fiber length with the local orientation into local mechanical properties. Different experiments were performed using a commercially available glass fiber filled compound to compare the measured data with the numerical simulation results. In this investigation, tensile tests and 3 point bending tests are considered. To characterize the fiber length distribution of the polymer melt entering the mold (necessary for the numerical simulations), air shots were performed. For those air shots, similar homogenization conditions were used as during the injection molding tests. The fiber length distribution is characterized using automated optical method on samples for which the matrix material is burned away. Using the appropriate settings for the different experiments, good predictions of the local mechanical properties are obtained.
Numerical Simulation of Monitoring Corrosion in Reinforced Concrete Based on Ultrasonic Guided Waves

PubMed Central

Zheng, Zhupeng; Lei, Ying; Xue, Xin

2014-01-01

Numerical simulation based on finite element method is conducted to predict the location of pitting corrosion in reinforced concrete. Simulation results show that it is feasible to predict corrosion monitoring based on ultrasonic guided wave in reinforced concrete, and wavelet analysis can be used for the extremely weak signal of guided waves due to energy leaking into concrete. The characteristic of time-frequency localization of wavelet transform is adopted in the corrosion monitoring of reinforced concrete. Guided waves can be successfully used to identify corrosion defects in reinforced concrete with the analysis of suitable wavelet-based function and its scale. PMID:25013865
A Statistics-Based Cracking Criterion of Resin-Bonded Silica Sand for Casting Process Simulation

NASA Astrophysics Data System (ADS)

Wang, Huimin; Lu, Yan; Ripplinger, Keith; Detwiler, Duane; Luo, Alan A.

2017-02-01

Cracking of sand molds/cores can result in many casting defects such as veining. A robust cracking criterion is needed in casting process simulation for predicting/controlling such defects. A cracking probability map, relating to fracture stress and effective volume, was proposed for resin-bonded silica sand based on Weibull statistics. Three-point bending test results of sand samples were used to generate the cracking map and set up a safety line for cracking criterion. Tensile test results confirmed the accuracy of the safety line for cracking prediction. A laboratory casting experiment was designed and carried out to predict cracking of a cup mold during aluminum casting. The stress-strain behavior and the effective volume of the cup molds were calculated using a finite element analysis code ProCAST®. Furthermore, an energy dispersive spectroscopy fractographic examination of the sand samples confirmed the binder cracking in resin-bonded silica sand.
Implicit Coupling Approach for Simulation of Charring Carbon Ablators

NASA Technical Reports Server (NTRS)

Chen, Yih-Kanq; Gokcen, Tahir

2013-01-01

This study demonstrates that coupling of a material thermal response code and a flow solver with nonequilibrium gas/surface interaction for simulation of charring carbon ablators can be performed using an implicit approach. The material thermal response code used in this study is the three-dimensional version of Fully Implicit Ablation and Thermal response program, which predicts charring material thermal response and shape change on hypersonic space vehicles. The flow code solves the reacting Navier-Stokes equations using Data Parallel Line Relaxation method. Coupling between the material response and flow codes is performed by solving the surface mass balance in flow solver and the surface energy balance in material response code. Thus, the material surface recession is predicted in flow code, and the surface temperature and pyrolysis gas injection rate are computed in material response code. It is demonstrated that the time-lagged explicit approach is sufficient for simulations at low surface heating conditions, in which the surface ablation rate is not a strong function of the surface temperature. At elevated surface heating conditions, the implicit approach has to be taken, because the carbon ablation rate becomes a stiff function of the surface temperature, and thus the explicit approach appears to be inappropriate resulting in severe numerical oscillations of predicted surface temperature. Implicit coupling for simulation of arc-jet models is performed, and the predictions are compared with measured data. Implicit coupling for trajectory based simulation of Stardust fore-body heat shield is also conducted. The predicted stagnation point total recession is compared with that predicted using the chemical equilibrium surface assumption
Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

NASA Astrophysics Data System (ADS)

Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

2017-08-01

We use one-electron non-adiabatic mixed quantum/classical simulations to explore the temperature dependence of both the ground-state structure and the excited-state relaxation dynamics of the hydrated electron. We compare the results for both the traditional cavity picture and a more recent non-cavity model of the hydrated electron and make definite predictions for distinguishing between the different possible structural models in future experiments. We find that the traditional cavity model shows no temperature-dependent change in structure at constant density, leading to a predicted resonance Raman spectrum that is essentially temperature-independent. In contrast, the non-cavity model predicts a blue-shift in the hydrated electron's resonance Raman O-H stretch with increasing temperature. The lack of a temperature-dependent ground-state structural change of the cavity model also leads to a prediction of little change with temperature of both the excited-state lifetime and hot ground-state cooling time of the hydrated electron following photoexcitation. This is in sharp contrast to the predictions of the non-cavity model, where both the excited-state lifetime and hot ground-state cooling time are expected to decrease significantly with increasing temperature. These simulation-based predictions should be directly testable by the results of future time-resolved photoelectron spectroscopy experiments. Finally, the temperature-dependent differences in predicted excited-state lifetime and hot ground-state cooling time of the two models also lead to different predicted pump-probe transient absorption spectroscopy of the hydrated electron as a function of temperature. We perform such experiments and describe them in Paper II [E. P. Farr et al., J. Chem. Phys. 147, 074504 (2017)], and find changes in the excited-state lifetime and hot ground-state cooling time with temperature that match well with the predictions of the non-cavity model. In particular, the experiments reveal stimulated emission from the excited state with an amplitude and lifetime that decreases with increasing temperature, a result in contrast to the lack of stimulated emission predicted by the cavity model but in good agreement with the non-cavity model. Overall, until ab initio calculations describing the non-adiabatic excited-state dynamics of an excess electron with hundreds of water molecules at a variety of temperatures become computationally feasible, the simulations presented here provide a definitive route for connecting the predictions of cavity and non-cavity models of the hydrated electron with future experiments.
Predictive validity of driving-simulator assessments following traumatic brain injury: a preliminary study.

PubMed

Lew, Henry L; Poole, John H; Lee, Eun Ha; Jaffe, David L; Huang, Hsiu-Chen; Brodd, Edward

2005-03-01

To evaluate whether driving simulator and road test evaluations can predict long-term driving performance, we conducted a prospective study on 11 patients with moderate to severe traumatic brain injury. Sixteen healthy subjects were also tested to provide normative values on the simulator at baseline. At their initial evaluation (time-1), subjects' driving skills were measured during a 30-minute simulator trial using an automated 12-measure Simulator Performance Index (SPI), while a trained observer also rated their performance using a Driving Performance Inventory (DPI). In addition, patients were evaluated on the road by a certified driving evaluator. Ten months later (time-2), family members observed patients driving for at least 3 hours over 4 weeks and rated their driving performance using the DPI. At time-1, patients were significantly impaired on automated SPI measures of driving skill, including: speed and steering control, accidents, and vigilance to a divided-attention task. These simulator indices significantly predicted the following aspects of observed driving performance at time-2: handling of automobile controls, regulation of vehicle speed and direction, higher-order judgment and self-control, as well as a trend-level association with car accidents. Automated measures of simulator skill (SPI) were more sensitive and accurate than observational measures of simulator skill (DPI) in predicting actual driving performance. To our surprise, the road test results at time-1 showed no significant relation to driving performance at time-2. Simulator-based assessment of patients with brain injuries can provide ecologically valid measures that, in some cases, may be more sensitive than a traditional road test as predictors of long-term driving performance in the community.
Flight simulator fidelity assessment in a rotorcraft lateral translation maneuver

NASA Technical Reports Server (NTRS)

Hess, R. A.; Malsbury, T.; Atencio, A., Jr.

1992-01-01

A model-based methodology for assessing flight simulator fidelity in closed-loop fashion is exercised in analyzing a rotorcraft low-altitude maneuver for which flight test and simulation results were available. The addition of a handling qualities sensitivity function to a previously developed model-based assessment criteria allows an analytical comparison of both performance and handling qualities between simulation and flight test. Model predictions regarding the existence of simulator fidelity problems are corroborated by experiment. The modeling approach is used to assess analytically the effects of modifying simulator characteristics on simulator fidelity.
Comparison Between Numerically Simulated and Experimentally Measured Flowfield Quantities Behind a Pulsejet

NASA Technical Reports Server (NTRS)

Geng, Tao; Paxson, Daniel E.; Zheng, Fei; Kuznetsov, Andrey V.; Roberts, William L.

2008-01-01

Pulsed combustion is receiving renewed interest as a potential route to higher performance in air breathing propulsion systems. Pulsejets offer a simple experimental device with which to study unsteady combustion phenomena and validate simulations. Previous computational fluid dynamic (CFD) simulation work focused primarily on the pulsejet combustion and exhaust processes. This paper describes a new inlet sub-model which simulates the fluidic and mechanical operation of a valved pulsejet head. The governing equations for this sub-model are described. Sub-model validation is provided through comparisons of simulated and experimentally measured reed valve motion, and time averaged inlet mass flow rate. The updated pulsejet simulation, with the inlet sub-model implemented, is validated through comparison with experimentally measured combustion chamber pressure, inlet mass flow rate, operational frequency, and thrust. Additionally, the simulated pulsejet exhaust flowfield, which is dominated by a starting vortex ring, is compared with particle imaging velocimetry (PIV) measurements on the bases of velocity, vorticity, and vortex location. The results show good agreement between simulated and experimental data. The inlet sub-model is shown to be critical for the successful modeling of pulsejet operation. This sub-model correctly predicts both the inlet mass flow rate and its phase relationship with the combustion chamber pressure. As a result, the predicted pulsejet thrust agrees very well with experimental data.
Regional Climate Simulations with COSMO-CLM for West Africa using three different soil-vegetation-atmosphere-transfer (SVAT) module

NASA Astrophysics Data System (ADS)

Breil, Marcus; Panitz, Hans-Jürgen

2014-05-01

Climate predictions on decadal timescales constitute a new field of research, closing the gap between short-term and seasonal weather predictions and long-term climate projections. Therefore, the Federal Ministry of Education and Research in Germany (BMBF) has recently funded the research program MiKlip (Mittelfristige Klimaprognosen), which aims to create a model system that can provide reliable decadal climate forecasts. Recent studies have suggested that one region with high potential decadal predictability is West Africa. Therefore, the project DEPARTURE (DEcadal Prediction of African Rainfall and ATlantic HURricanE Activity) was established within the MiKlip program to assess the feasibility and the potential added value of regional decadal climate predictions for West Africa. To quantify the potential decadal climate predictability, a multi-model approach with the three different regional climate models REMO, WRF and COSMO-CLM (CCLM) will be realized. The presented research will contribute to DEPARTURE by performing hindcast ensemble simulations with CCLM, driven by global decadal MPI-ESM-LR simulations. Thereby, one focus is on the dynamic soil-vegetation-climate interaction on decadal timescales. Recent studies indicate that there are significant feedbacks between the land-surface and the atmosphere, which might influence the decadal climate variability substantially. To investigate this connection, two different SVATs (Community Land Model (CLM), and VEG3D) will be coupled with the CCLM, replacing TERRA_ML, the standard SVAT implemented in CCLM. Thus, sensitive model parameters shall be identified, whereby the understanding of important processes might be improved. As a first step, TERRA_ML is substituted by VEG3D, a SVAT developed at the IMK-TRO, Karlsruhe, Germany. Compared to TERRA_ML, VEG3D includes an explicit vegetation layer by using a big leaf approach, inducing higher correlations with observations as it has been shown in previous studies. The coupling of VEG3D with CCLM is performed by using the OASIS3-MCT coupling software, developed by CERFACS, Toulouse, France. Results of CCLM simulations using both SVATs are analysed and compared for the DEPARTURE model domain. Thereby ERA-Interim driven CCLM simulations with VEG3D showed better agreement with observational data than simulations with TERRA_ML, especially for dense vegetaded areas. This will be demonstrated exemplarily. Additionally, results for MPI-ESM-LR driven decadal hindcast simulations (1966 - 1975) are analysed and presented.
TU-G-210-03: Acoustic Simulations in Transcranial MRgFUS: Treatment Prediction and Analysis

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

Vyas, U.

Modeling can play a vital role in predicting, optimizing and analyzing the results of therapeutic ultrasound treatments. Simulating the propagating acoustic beam in various targeted regions of the body allows for the prediction of the resulting power deposition and temperature profiles. In this session we will apply various modeling approaches to breast, abdominal organ and brain treatments. Of particular interest is the effectiveness of procedures for correcting for phase aberrations caused by intervening irregular tissues, such as the skull in transcranial applications or inhomogeneous breast tissues. Also described are methods to compensate for motion in targeted abdominal organs such asmore » the liver or kidney. Douglas Christensen – Modeling for Breast and Brain HIFU Treatment Planning Tobias Preusser – TRANS-FUSIMO - An Integrative Approach to Model-Based Treatment Planning of Liver FUS Urvi Vyas – Acoustic Simulations in Transcranial MRgFUS: Treatment Prediction and Analysis Learning Objectives: Understand the role of acoustic beam modeling for predicting the effectiveness of therapeutic ultrasound treatments. Apply acoustic modeling to specific breast, liver, kidney and transcranial anatomies. Determine how to obtain appropriate acoustic modeling parameters from clinical images. Understand the separate role of absorption and scattering in energy delivery to tissues. See how organ motion can be compensated for in ultrasound therapies. Compare simulated data with clinical temperature measurements in transcranial applications. Supported by NIH R01 HL172787 and R01 EB013433 (DC); EU Seventh Framework Programme (FP7/2007-2013) under 270186 (FUSIMO) and 611889 (TRANS-FUSIMO)(TP); and P01 CA159992, GE, FUSF and InSightec (UV)« less
Applicability of effective fragment potential version 2 - Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents

NASA Astrophysics Data System (ADS)

Kuroki, Nahoko; Mori, Hirotoshi

2018-02-01

Effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations were applied to water-methanol binary mixture. Comparing EFP2s defined with (aug-)cc-pVXZ (X = D,T) basis sets, it was found that large sets are necessary to generate sufficiently accurate EFP2 for predicting mixture properties. It was shown that EFP2-MD could predict the excess molar volume. Since the computational cost of EFP2-MD are far less than ab initio MD, the results presented herein demonstrate that EFP2-MD is promising for predicting physicochemical properties of novel mixed solvents.
Comparison of RF spectrum prediction methods for dynamic spectrum access

NASA Astrophysics Data System (ADS)

Kovarskiy, Jacob A.; Martone, Anthony F.; Gallagher, Kyle A.; Sherbondy, Kelly D.; Narayanan, Ram M.

2017-05-01

Dynamic spectrum access (DSA) refers to the adaptive utilization of today's busy electromagnetic spectrum. Cognitive radio/radar technologies require DSA to intelligently transmit and receive information in changing environments. Predicting radio frequency (RF) activity reduces sensing time and energy consumption for identifying usable spectrum. Typical spectrum prediction methods involve modeling spectral statistics with Hidden Markov Models (HMM) or various neural network structures. HMMs describe the time-varying state probabilities of Markov processes as a dynamic Bayesian network. Neural Networks model biological brain neuron connections to perform a wide range of complex and often non-linear computations. This work compares HMM, Multilayer Perceptron (MLP), and Recurrent Neural Network (RNN) algorithms and their ability to perform RF channel state prediction. Monte Carlo simulations on both measured and simulated spectrum data evaluate the performance of these algorithms. Generalizing spectrum occupancy as an alternating renewal process allows Poisson random variables to generate simulated data while energy detection determines the occupancy state of measured RF spectrum data for testing. The results suggest that neural networks achieve better prediction accuracy and prove more adaptable to changing spectral statistics than HMMs given sufficient training data.
CFD Simulations of Supersonic Highly Swirling Flow Exiting a Turbine Vane Row Compared with Experimental Observations

NASA Technical Reports Server (NTRS)

West, Jeff S.; Richardson, Brian R.; Schmauch, Preston; Kenny, Robert J.

2011-01-01

Marshall Space Flight Center (MSFC) has been heavily involved in developing the J2-X engine. The Center has been testing a Work Horse Gas Generator (WHGG) to supply gas products to J2-X turbine components at realistic flight-like operating conditions. Three-dimensional time accurate CFD simulations and analytical fluid analysis have been performed to support WHGG tests at MSFC. The general purpose CFD program LOCI/Chem was utilized to simulate flow of products from the WHGG through a turbine manifold, a stationary row of turbine vanes, into a Can and orifice assembly used to control the back pressure at the turbine vane row and finally through an aspirator plate and flame bucket. Simulations showed that supersonic swirling flow downstream of the turbine imparted a much higher pressure on the Can wall than expected for a non-swirling flow. This result was verified by developing an analytical model that predicts wall pressure due to swirling flow. The CFD simulations predicted that the higher downstream pressure would cause the pressure drop across the nozzle row to be approximately half the value of the test objective. With CFD support, a redesign of the Can orifice and aspirator plate was performed. WHGG experimental results and observations compared well with pre-test and post-test CFD simulations. CFD simulations for both quasi-static and transient test conditions correctly predicted the pressure environment downstream of the turbine row and the behavior of the gas generator product plume as it exited the WHGG test article, impacted the flame bucket and interacted with the external environment.
Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys.

PubMed

Wang, Chih-Hao; Fang, Te-Hua; Cheng, Po-Chien; Chiang, Chia-Chin; Chao, Kuan-Chi

2015-06-01

This paper used numerical and experimental methods to investigate the mechanical properties of amorphous NiAl alloys during the nanoindentation process. A simulation was performed using the many-body tight-binding potential method. Temperature, plastic deformation, elastic recovery, and hardness were evaluated. The experimental method was based on nanoindentation measurements, allowing a precise prediction of Young's modulus and hardness values for comparison with the simulation results. The indentation simulation results showed a significant increase of NiAl hardness and elastic recovery with increasing Ni content. Furthermore, the results showed that hardness and Young's modulus increase with increasing Ni content. The simulation results are in good agreement with the experimental results. Adhesion test of amorphous NiAl alloys at room temperature is also described in this study.
Sleep endoscopy with simulation bite for prediction of oral appliance treatment outcome.

PubMed

Vroegop, Anneclaire V M T; Vanderveken, Olivier M; Dieltjens, Marijke; Wouters, Kristien; Saldien, Vera; Braem, Marc J; Van de Heyning, Paul H

2013-06-01

The aim of this study was to assess the value of drug-induced sleep endoscopy (DISE) using a custom-made simulation bite in maximal comfortable protrusion (MCP) of the mandible, in the prediction of treatment outcome for obstructive sleep apnea (OSA) with a mandibular advancement device (MAD). Two hundred patients (74% male; age 46 ± 9 years; apnea-hypopnea index [AHI] 19 ± 13 h(-1) sleep; body mass index [BMI] 27 ± 4 kg m(-2) ) with sleep-disordered breathing underwent DISE with a simulation bite in MCP. One hundred and thirty-five patients with an established diagnosis of OSA commenced MAD treatment. The associations between the findings during DISE with simulation bite and treatment outcome were evaluated. Treatment response was defined as a reduction in AHI following MAD treatment of ≥ 50% compared to baseline. Overall MAD treatment response in the studied population was 69%. The results of this study demonstrated a statistically significant association between a positive effect of the simulation bite on the upper airway patency during DISE and treatment response with MAD (P < 0.01). The results of this study suggest that the use of a simulation bite in maximal comfortable protrusion (MCP) of the mandible, as used during DISE in patients with OSA, tends to be effective in predicting treatment response of MAD treatment. © 2012 European Sleep Research Society.
Large eddy simulation for predicting turbulent heat transfer in gas turbines.

PubMed

Tafti, Danesh K; He, Long; Nagendra, K

2014-08-13

Blade cooling technology will play a critical role in the next generation of propulsion and power generation gas turbines. Accurate prediction of blade metal temperature can avoid the use of excessive compressed bypass air and allow higher turbine inlet temperature, increasing fuel efficiency and decreasing emissions. Large eddy simulation (LES) has been established to predict heat transfer coefficients with good accuracy under various non-canonical flows, but is still limited to relatively simple geometries and low Reynolds numbers. It is envisioned that the projected increase in computational power combined with a drop in price-to-performance ratio will make system-level simulations using LES in complex blade geometries at engine conditions accessible to the design process in the coming one to two decades. In making this possible, two key challenges are addressed in this paper: working with complex intricate blade geometries and simulating high-Reynolds-number (Re) flows. It is proposed to use the immersed boundary method (IBM) combined with LES wall functions. A ribbed duct at Re=20 000 is simulated using the IBM, and a two-pass ribbed duct is simulated at Re=100 000 with and without rotation (rotation number Ro=0.2) using LES with wall functions. The results validate that the IBM is a viable alternative to body-conforming grids and that LES with wall functions reproduces experimental results at a much lower computational cost. © 2014 The Author(s) Published by the Royal Society. All rights reserved.
Improvement of operational prediction system applied to the oil spill prediction in the Yellow Sea

NASA Astrophysics Data System (ADS)

Kim, C.; Cho, Y.; Choi, B.; Jung, K.

2012-12-01

Multi-nested operational prediction system for the Yellow Sea (YS) has been developed to predict the movement of oil spill. Drifter trajectory simulations were performed to predict the path of the oil spill of the MV Hebei Spirit accident occurred on 7 December 2007. The oil spill trajectories at the surface predicted by numerical model without tidal forcing were remarkably faster than the observation. However the speed of drifters predicted by model considering tide was satisfactorily improved not only for the motion with tidal cycle but also for the motion with subtidal period. The subtidal flow of the simulation with tide was weaker than that without tide due to tidal stress. Tidal stress decelerated the southward subtidal flows driven by northwesterly wind along the Korean coast of the YS in winter. This result provides a substantial implication that tide must be included for accurate prediction of oil spill trajectory not only for variation within a tidal cycle but also for longer time scale advection in tide dominant area.
Improvement of Progressive Damage Model to Predicting Crashworthy Composite Corrugated Plate

NASA Astrophysics Data System (ADS)

Ren, Yiru; Jiang, Hongyong; Ji, Wenyuan; Zhang, Hanyu; Xiang, Jinwu; Yuan, Fuh-Gwo

2018-02-01

To predict the crashworthy composite corrugated plate, different single and stacked shell models are evaluated and compared, and a stacked shell progressive damage model combined with continuum damage mechanics is proposed and investigated. To simulate and predict the failure behavior, both of the intra- and inter- laminar failure behavior are considered. The tiebreak contact method, 1D spot weld element and cohesive element are adopted in stacked shell model, and a surface-based cohesive behavior is used to capture delamination in the proposed model. The impact load and failure behavior of purposed and conventional progressive damage models are demonstrated. Results show that the single shell could simulate the impact load curve without the delamination simulation ability. The general stacked shell model could simulate the interlaminar failure behavior. The improved stacked shell model with continuum damage mechanics and cohesive element not only agree well with the impact load, but also capture the fiber, matrix debonding, and interlaminar failure of composite structure.

Temperature distribution analysis of tissue water vaporization during microwave ablation: experiments and simulations.

PubMed

Ai, Haiming; Wu, Shuicai; Gao, Hongjian; Zhao, Lei; Yang, Chunlan; Zeng, Yi

2012-01-01

The temperature distribution in the region near a microwave antenna is a critical factor that affects the entire temperature field during microwave ablation of tissue. It is challenging to predict this distribution precisely, because the temperature in the near-antenna region varies greatly. The effects of water vaporisation and subsequent tissue carbonisation in an ex vivo porcine liver were therefore studied experimentally and in simulations. The enthalpy and high-temperature specific absorption rate (SAR) of liver tissues were calculated and incorporated into the simulation process. The accuracy of predictions for near-field temperatures in our simulations has reached the level where the average maximum error is less than 5°C. In addition, a modified thermal model that accounts for water vaporisation and the change in the SAR distribution pattern is proposed and validated with experiment. The results from this study may be useful in the clinical practice of microwave ablation and can be applied to predict the temperature field in surgical planning.
Numerical flow simulation and efficiency prediction for axial turbines by advanced turbulence models

NASA Astrophysics Data System (ADS)

Jošt, D.; Škerlavaj, A.; Lipej, A.

2012-11-01

Numerical prediction of an efficiency of a 6-blade Kaplan turbine is presented. At first, the results of steady state analysis performed by different turbulence models for different operating regimes are compared to the measurements. For small and optimal angles of runner blades the efficiency was quite accurately predicted, but for maximal blade angle the discrepancy between calculated and measured values was quite large. By transient analysis, especially when the Scale Adaptive Simulation Shear Stress Transport (SAS SST) model with zonal Large Eddy Simulation (ZLES) in the draft tube was used, the efficiency was significantly improved. The improvement was at all operating points, but it was the largest for maximal discharge. The reason was better flow simulation in the draft tube. Details about turbulent structure in the draft tube obtained by SST, SAS SST and SAS SST with ZLES are illustrated in order to explain the reasons for differences in flow energy losses obtained by different turbulence models.
Long-range temporal correlations in the Kardar-Parisi-Zhang growth: numerical simulations

NASA Astrophysics Data System (ADS)

Song, Tianshu; Xia, Hui

2016-11-01

To analyze long-range temporal correlations in surface growth, we study numerically the (1 + 1)-dimensional Kardar-Parisi-Zhang (KPZ) equation driven by temporally correlated noise, and obtain the scaling exponents based on two different numerical methods. Our simulations show that the numerical results are in good agreement with the dynamic renormalization group (DRG) predictions, and are also consistent with the simulation results of the ballistic deposition (BD) model.
Failure prediction for the optimization of stretch forming aluminium-polymer laminate foils used for pharmaceutical packaging

NASA Astrophysics Data System (ADS)

Müller, Simon; Weygand, Sabine M.

2018-05-01

Axisymmetric stretch forming processes of aluminium-polymer laminate foils (e.g. consisting of PA-Al-PVC layers) are analyzed numerically by finite element modeling of the multi-layer material as well as experimentally in order to identify a suitable damage initiation criterion. A simple ductile fracture criterion is proposed to predict the forming limits. The corresponding material constants are determined from tensile tests and then applied in forming simulations with different punch geometries. A comparison between the simulations and the experimental results shows that the determined failure constants are not applicable. Therefore, one forming experiment was selected and in the corresponding simulation the failure constant was fitted to its measured maximum stretch. With this approach it is possible to predict the forming limit of the laminate foil with satisfying accuracy for different punch geometries.
Crack prediction in EB-PVD thermal barrier coatings based on the simulation of residual stresses

NASA Astrophysics Data System (ADS)

Chen, J. W.; Zhao, Y.; Liu, S.; Zhang, Z. Z.; Ma, J.

2016-07-01

Thermal barrier coatings systems (TBCs) are widely used in the field of aerospace. The durability and insulating ability of TBCs are highly dependent on the residual stresses of top coatings, thus the investigation of the residual stresses is helpful to understand the failure mechanisms of TBCs. The simulation of residual stresses evolution in electron beam physical vapor deposition (EB-PVD) TBCs is described in this work. The interface morphology of TBCs subjected to cyclic heating and cooling is observed using scanning electron microscope (SEM). An interface model of TBCs is established based on thermal elastic-plastic finite method. Residual stress distributions in TBCs are obtained to reflect the influence of interfacial roughness. Both experimental and simulation results show that it is feasible to predict the crack location by stress analysis, which is crucial to failure prediction.
Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid

NASA Astrophysics Data System (ADS)

Gunawardana, K. G. S. H.; Song, Xueyu

2018-05-01

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory. In this paper, we show that the classical nucleation theory is capable of predicting the nucleation barrier with excellent agreement to the simulated results when the curvature correction to the interfacial free energy is accounted for.
Predictive control and estimation algorithms for the NASA/JPL 70-meter antennas

NASA Technical Reports Server (NTRS)

Gawronski, W.

1991-01-01

A modified output prediction procedure and a new controller design is presented based on the predictive control law. Also, a new predictive estimator is developed to complement the controller and to enhance system performance. The predictive controller is designed and applied to the tracking control of the Deep Space Network 70 m antennas. Simulation results show significant improvement in tracking performance over the linear quadratic controller and estimator presently in use.
A fragment-based approach to the SAMPL3 Challenge

NASA Astrophysics Data System (ADS)

Kulp, John L.; Blumenthal, Seth N.; Wang, Qiang; Bryan, Richard L.; Guarnieri, Frank

2012-05-01

The success of molecular fragment-based design depends critically on the ability to make predictions of binding poses and of affinity ranking for compounds assembled by linking fragments. The SAMPL3 Challenge provides a unique opportunity to evaluate the performance of a state-of-the-art fragment-based design methodology with respect to these requirements. In this article, we present results derived from linking fragments to predict affinity and pose in the SAMPL3 Challenge. The goal is to demonstrate how incorporating different aspects of modeling protein-ligand interactions impact the accuracy of the predictions, including protein dielectric models, charged versus neutral ligands, ΔΔGs solvation energies, and induced conformational stress. The core method is based on annealing of chemical potential in a Grand Canonical Monte Carlo (GC/MC) simulation. By imposing an initially very high chemical potential and then automatically running a sequence of simulations at successively decreasing chemical potentials, the GC/MC simulation efficiently discovers statistical distributions of bound fragment locations and orientations not found reliably without the annealing. This method accounts for configurational entropy, the role of bound water molecules, and results in a prediction of all the locations on the protein that have any affinity for the fragment. Disregarding any of these factors in affinity-rank prediction leads to significantly worse correlation with experimentally-determined free energies of binding. We relate three important conclusions from this challenge as applied to GC/MC: (1) modeling neutral ligands—regardless of the charged state in the active site—produced better affinity ranking than using charged ligands, although, in both cases, the poses were almost exactly overlaid; (2) simulating explicit water molecules in the GC/MC gave better affinity and pose predictions; and (3) applying a ΔΔGs solvation correction further improved the ranking of the neutral ligands. Using the GC/MC method under a variety of parameters in the blinded SAMPL3 Challenge provided important insights to the relevant parameters and boundaries in predicting binding affinities using simulated annealing of chemical potential calculations.
Predicting power-optimal kinematics of avian wings

PubMed Central

Parslew, Ben

2015-01-01

A theoretical model of avian flight is developed which simulates wing motion through a class of methods known as predictive simulation. This approach uses numerical optimization to predict power-optimal kinematics of avian wings in hover, cruise, climb and descent. The wing dynamics capture both aerodynamic and inertial loads. The model is used to simulate the flight of the pigeon, Columba livia, and the results are compared with previous experimental measurements. In cruise, the model unearths a vast range of kinematic modes that are capable of generating the required forces for flight. The most efficient mode uses a near-vertical stroke–plane and a flexed-wing upstroke, similar to kinematics recorded experimentally. In hover, the model predicts that the power-optimal mode uses an extended-wing upstroke, similar to hummingbirds. In flexing their wings, pigeons are predicted to consume 20% more power than if they kept their wings full extended, implying that the typical kinematics used by pigeons in hover are suboptimal. Predictions of climbing flight suggest that the most energy-efficient way to reach a given altitude is to climb as steeply as possible, subjected to the availability of power. PMID:25392398
Thermodynamics of reformulated automotive fuels

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

Zudkevitch, D.; Murthy, A.K.S.; Gmehling, J.

1995-06-01

Two methods for predicting Reid vapor pressure (Rvp) and initial vapor emissions of reformulated gasoline blends that contain one or more oxygenated compounds show excellent agreement with experimental data. In the first method, method A, D-86 distillation data for gasoline blends are used for predicting Rvp from a simulation of the mini dry vapor pressure equivalent (Dvpe) experiment. The other method, method B, relies on analytical information (PIANO analyses) of the base gasoline and uses classical thermodynamics for simulating the same Rvp equivalent (Rvpe) mini experiment. Method B also predicts composition and other properties for the fuel`s initial vapor emission.more » Method B, although complex, is more useful in that is can predict properties of blends without a D-86 distillation. An important aspect of method B is its capability to predict composition of initial vapor emissions from gasoline blends. Thus, it offers a powerful tool to planners of gasoline blending. Method B uses theoretically sound formulas, rigorous thermodynamic routines and uses data and correlations of physical properties that are in the public domain. Results indicate that predictions made with both methods agree very well with experimental values of Dvpe. Computer simulation methods were programmed and tested.« less
TEMPEST code simulations of hydrogen distribution in reactor containment structures. Final report

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

Trent, D.S.; Eyler, L.L.

The mass transport version of the TEMPEST computer code was used to simulate hydrogen distribution in geometric configurations relevant to reactor containment structures. Predicted results of Battelle-Frankfurt hydrogen distribution tests 1 to 6, and 12 are presented. Agreement between predictions and experimental data is good. Best agreement is obtained using the k-epsilon turbulence model in TEMPEST in flow cases where turbulent diffusion and stable stratification are dominant mechanisms affecting transport. The code's general analysis capabilities are summarized.
Multiple frequency interference in photorefractive media

NASA Technical Reports Server (NTRS)

Cox, David E.; Welch, Sharon S.

1992-01-01

The paper describes the use of a numerical simulation to predict the dynamic behavior of a photorefractive crystal exposed to interfering light waves at two different frequencies. Unlike static recording media, photorefractive materials allow for the simultaneous diffraction from and generation of refractive index gratings. The grating properties are evaluated in terms of their effect on the performance of a dynamic distributed sensor which uses the crystal as a holographic recording medium. Experimental results are presented which support the behavior predicted by simulation.
Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers

DOE PAGES

Henry, Michael M.; Jones, Matthew L.; Oosterhout, Stefan D.; ...

2017-11-08

We perform molecular dynamics simulations of poly(benzodithiophene-thienopyrrolodione) (BDT-TPD) oligomers in order to evaluate the accuracy with which unoptimized molecular models can predict experimentally characterized morphologies. The predicted morphologies are characterized using simulated grazing-incidence X-ray scattering (GIXS) and compared to the experimental scattering patterns. We find that approximating the aromatic rings in BDT-TPD with rigid bodies, rather than combinations of bond, angle, and dihedral constraints, results in 14% lower computational cost and provides nearly equivalent structural predictions compared to the flexible model case. The predicted glass transition temperature of BDT-TPD (410 +/- 32 K) is found to be in agreement withmore » experiments. Predicted morphologies demonstrate short-range structural order due to stacking of the chain backbones (p-p stacking around 3.9 A), and long-range spatial correlations due to the self-organization of backbone stacks into 'ribbons' (lamellar ordering around 20.9 A), representing the best-to-date computational predictions of structure of complex conjugated oligomers. We find that expensive simulated annealing schedules are not needed to predict experimental structures here, with instantaneous quenches providing nearly equivalent predictions at a fraction of the computational cost of annealing. We therefore suggest utilizing rigid bodies and fast cooling schedules for high-throughput screening studies of semiflexible polymers and oligomers to utilize their significant computational benefits where appropriate.« less
Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers

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

Henry, Michael M.; Jones, Matthew L.; Oosterhout, Stefan D.

We perform molecular dynamics simulations of poly(benzodithiophene-thienopyrrolodione) (BDT-TPD) oligomers in order to evaluate the accuracy with which unoptimized molecular models can predict experimentally characterized morphologies. The predicted morphologies are characterized using simulated grazing-incidence X-ray scattering (GIXS) and compared to the experimental scattering patterns. We find that approximating the aromatic rings in BDT-TPD with rigid bodies, rather than combinations of bond, angle, and dihedral constraints, results in 14% lower computational cost and provides nearly equivalent structural predictions compared to the flexible model case. The predicted glass transition temperature of BDT-TPD (410 +/- 32 K) is found to be in agreement withmore » experiments. Predicted morphologies demonstrate short-range structural order due to stacking of the chain backbones (p-p stacking around 3.9 A), and long-range spatial correlations due to the self-organization of backbone stacks into 'ribbons' (lamellar ordering around 20.9 A), representing the best-to-date computational predictions of structure of complex conjugated oligomers. We find that expensive simulated annealing schedules are not needed to predict experimental structures here, with instantaneous quenches providing nearly equivalent predictions at a fraction of the computational cost of annealing. We therefore suggest utilizing rigid bodies and fast cooling schedules for high-throughput screening studies of semiflexible polymers and oligomers to utilize their significant computational benefits where appropriate.« less
Madden–Julian Oscillation prediction skill of a new-generation global model demonstrated using a supercomputer

PubMed Central

Miyakawa, Tomoki; Satoh, Masaki; Miura, Hiroaki; Tomita, Hirofumi; Yashiro, Hisashi; Noda, Akira T.; Yamada, Yohei; Kodama, Chihiro; Kimoto, Masahide; Yoneyama, Kunio

2014-01-01

Global cloud/cloud system-resolving models are perceived to perform well in the prediction of the Madden–Julian Oscillation (MJO), a huge eastward -propagating atmospheric pulse that dominates intraseasonal variation of the tropics and affects the entire globe. However, owing to model complexity, detailed analysis is limited by computational power. Here we carry out a simulation series using a recently developed supercomputer, which enables the statistical evaluation of the MJO prediction skill of a costly new-generation model in a manner similar to operational forecast models. We estimate the current MJO predictability of the model as 27 days by conducting simulations including all winter MJO cases identified during 2003–2012. The simulated precipitation patterns associated with different MJO phases compare well with observations. An MJO case captured in a recent intensive observation is also well reproduced. Our results reveal that the global cloud-resolving approach is effective in understanding the MJO and in providing month-long tropical forecasts. PMID:24801254
DES Prediction of Cavitation Erosion and Its Validation for a Ship Scale Propeller

NASA Astrophysics Data System (ADS)

Ponkratov, Dmitriy, Dr

2015-12-01

Lloyd's Register Technical Investigation Department (LR TID) have developed numerical functions for the prediction of cavitation erosion aggressiveness within Computational Fluid Dynamics (CFD) simulations. These functions were previously validated for a model scale hydrofoil and ship scale rudder [1]. For the current study the functions were applied to a cargo ship's full scale propeller, on which the severe cavitation erosion was reported. The performed Detach Eddy Simulation (DES) required a fine computational mesh (approximately 22 million cells), together with a very small time step (2.0E-4 s). As the cavitation for this type of vessel is primarily caused by a highly non-uniform wake, the hull was also included in the simulation. The applied method under predicted the cavitation extent and did not fully resolve the tip vortex; however, the areas of cavitation collapse were captured successfully. Consequently, the developed functions showed a very good prediction of erosion areas, as confirmed by comparison with underwater propeller inspection results.
Three-dimensional digital-computer model of the Ferron sandstone aquifer near Emery, Utah

USGS Publications Warehouse

Morrissey, Daniel J.; Lines, Gregory C.; Bartholoma, Scott D.

1980-01-01

A three-dimensional finite-difference computer model of the Ferron sandstone aquifer was used to simulate groundwater flow in the Emery coal field in east-central Utah. The model also was used to predict the effects of proposed surface mining and the resulting mine dewatering on potentiometric surfaces of the aquifer. The model was calibrated in a steady-state simulation using water levels and manmade discharges from the aquifer that were observed during 1979. Too few data were available to verify the calibrated model in a transient-state simulation with historical aquifer response to manmade discharges. Predictions made with the model are considered to be semiquantitative. Discharge from the proposed surface mine was predicted to average 0.3 cubic foot per second through 15 years of operation. Drawdowns of 5 feet in the potentiometric surface of the aquifer were predicted to extend as much as 3 miles from the proposed mine after 15 years of operation. (USGS)
The Effect of Basis Selection on Thermal-Acoustic Random Response Prediction Using Nonlinear Modal Simulation

NASA Technical Reports Server (NTRS)

Rizzi, Stephen A.; Przekop, Adam

2004-01-01

The goal of this investigation is to further develop nonlinear modal numerical simulation methods for prediction of geometrically nonlinear response due to combined thermal-acoustic loadings. As with any such method, the accuracy of the solution is dictated by the selection of the modal basis, through which the nonlinear modal stiffness is determined. In this study, a suite of available bases are considered including (i) bending modes only; (ii) coupled bending and companion modes; (iii) uncoupled bending and companion modes; and (iv) bending and membrane modes. Comparison of these solutions with numerical simulation in physical degrees-of-freedom indicates that inclusion of any membrane mode variants (ii - iv) in the basis affects the bending displacement and stress response predictions. The most significant effect is on the membrane displacement, where it is shown that only the type (iv) basis accurately predicts its behavior. Results are presented for beam and plate structures in the thermally pre-buckled regime.
Prediction of the period of psychotic episode in individual schizophrenics by simulation-data construction approach.

PubMed

Huang, Chun-Jung; Wang, Hsiao-Fan; Chiu, Hsien-Jane; Lan, Tsuo-Hung; Hu, Tsung-Ming; Loh, El-Wui

2010-10-01

Although schizophrenia can be treated, most patients still experience inevitable psychotic episodes from time to time. Precautious actions can be taken if the next onset can be predicted. However, sufficient information is always lacking in the clinical scenario. A possible solution is to use the virtual data generated from limited of original data. Data construction method (DCM) has been shown to generate the virtual felt earthquake data effectively and used in the prediction of further events. Here we investigated the performance of DCM in deriving the membership functions and discrete-event simulations (DES) in predicting the period embracing the initiation and termination time-points of the next psychotic episode of 35 individual schizophrenic patients. The results showed that 21 subjects had a success of simulations (RSS) ≥70%. Further analysis demonstrated that the co-morbidity of coronary heart diseases (CHD), risks of CHD, and the frequency of previous psychotic episodes increased the RSS.
Madden-Julian Oscillation prediction skill of a new-generation global model demonstrated using a supercomputer.

PubMed

Miyakawa, Tomoki; Satoh, Masaki; Miura, Hiroaki; Tomita, Hirofumi; Yashiro, Hisashi; Noda, Akira T; Yamada, Yohei; Kodama, Chihiro; Kimoto, Masahide; Yoneyama, Kunio

2014-05-06

Global cloud/cloud system-resolving models are perceived to perform well in the prediction of the Madden-Julian Oscillation (MJO), a huge eastward -propagating atmospheric pulse that dominates intraseasonal variation of the tropics and affects the entire globe. However, owing to model complexity, detailed analysis is limited by computational power. Here we carry out a simulation series using a recently developed supercomputer, which enables the statistical evaluation of the MJO prediction skill of a costly new-generation model in a manner similar to operational forecast models. We estimate the current MJO predictability of the model as 27 days by conducting simulations including all winter MJO cases identified during 2003-2012. The simulated precipitation patterns associated with different MJO phases compare well with observations. An MJO case captured in a recent intensive observation is also well reproduced. Our results reveal that the global cloud-resolving approach is effective in understanding the MJO and in providing month-long tropical forecasts.

Performance Predictions for Proposed ILS Facilities at St. Louis Municipal Airport

DOT National Transportation Integrated Search

1978-01-01

The results of computer simulations of performance of proposed ILS facilities on Runway 12L/30R at St. Louis Municipal Airport (Lambert Field) are reported. These simulations indicate that an existing industrial complex located near the runway is com...
A multibody knee model with discrete cartilage prediction of tibio-femoral contact mechanics.

PubMed

Guess, Trent M; Liu, Hongzeng; Bhashyam, Sampath; Thiagarajan, Ganesh

2013-01-01

Combining musculoskeletal simulations with anatomical joint models capable of predicting cartilage contact mechanics would provide a valuable tool for studying the relationships between muscle force and cartilage loading. As a step towards producing multibody musculoskeletal models that include representation of cartilage tissue mechanics, this research developed a subject-specific multibody knee model that represented the tibia plateau cartilage as discrete rigid bodies that interacted with the femur through deformable contacts. Parameters for the compliant contact law were derived using three methods: (1) simplified Hertzian contact theory, (2) simplified elastic foundation contact theory and (3) parameter optimisation from a finite element (FE) solution. The contact parameters and contact friction were evaluated during a simulated walk in a virtual dynamic knee simulator, and the resulting kinematics were compared with measured in vitro kinematics. The effects on predicted contact pressures and cartilage-bone interface shear forces during the simulated walk were also evaluated. The compliant contact stiffness parameters had a statistically significant effect on predicted contact pressures as well as all tibio-femoral motions except flexion-extension. The contact friction was not statistically significant to contact pressures, but was statistically significant to medial-lateral translation and all rotations except flexion-extension. The magnitude of kinematic differences between model formulations was relatively small, but contact pressure predictions were sensitive to model formulation. The developed multibody knee model was computationally efficient and had a computation time 283 times faster than a FE simulation using the same geometries and boundary conditions.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Stimpson, Shane G; Powers, Jeffrey J; Clarno, Kevin T

The Consortium for Advanced Simulation of Light Water Reactors (CASL) aims to provide high-fidelity, multiphysics simulations of light water reactors (LWRs) by coupling a variety of codes within the Virtual Environment for Reactor Analysis (VERA). One of the primary goals of CASL is to predict local cladding failure through pellet-clad interaction (PCI). This capability is currently being pursued through several different approaches, such as with Tiamat, which is a simulation tool within VERA that more tightly couples the MPACT neutron transport solver, the CTF thermal hydraulics solver, and the MOOSE-based Bison-CASL fuel performance code. However, the process in this papermore » focuses on running fuel performance calculations with Bison-CASL to predict PCI using the multicycle output data from coupled neutron transport/thermal hydraulics simulations. In recent work within CASL, Watts Bar Unit 1 has been simulated over 12 cycles using the VERA core simulator capability based on MPACT and CTF. Using the output from these simulations, Bison-CASL results can be obtained without rerunning all 12 cycles, while providing some insight into PCI indicators. Multi-cycle Bison-CASL results are presented and compared against results from the FRAPCON fuel performance code. There are several quantities of interest in considering PCI and subsequent fuel rod failures, such as the clad hoop stress and maximum centerline fuel temperature, particularly as a function of time. Bison-CASL performs single-rod simulations using representative power and temperature distributions, providing high-resolution results for these and a number of other quantities. This will assist in identifying fuels rods as potential failure locations for use in further analyses.« less
Numerical simulation of heat transfer in metal foams

NASA Astrophysics Data System (ADS)

Gangapatnam, Priyatham; Kurian, Renju; Venkateshan, S. P.

2018-02-01

This paper reports a numerical study of forced convection heat transfer in high porosity aluminum foams. Numerical modeling is done considering both local thermal equilibrium and non local thermal equilibrium conditions in ANSYS-Fluent. The results of the numerical model were validated with experimental results, where air was forced through aluminum foams in a vertical duct at different heat fluxes and velocities. It is observed that while the LTE model highly under predicts the heat transfer in these foams, LTNE model predicts the Nusselt number accurately. The novelty of this study is that once hydrodynamic experiments are conducted the permeability and porosity values obtained experimentally can be used to numerically simulate heat transfer in metal foams. The simulation of heat transfer in foams is further extended to find the effect of foam thickness on heat transfer in metal foams. The numerical results indicate that though larger foam thicknesses resulted in higher heat transfer coefficient, this effect weakens with thickness and is negligible in thick foams.
3D-MHD Simulations of the Madison Dynamo Experiment

NASA Astrophysics Data System (ADS)

Bayliss, R. A.; Forest, C. B.; Wright, J. C.; O'Connell, R.

2003-10-01

Growth, saturation and turbulent evolution of the Madison dynamo experiment is investigated numerically using a 3-D pseudo-spectral simulation of the MHD equations; results of the simulations are used to predict behavior of the experiment. The code solves the self-consistent full evolution of the magnetic and velocity fields. The code uses a spectral representation via spherical harmonic basis functions of the vector fields in longitude and latitude, and fourth order finite differences in the radial direction. The magnetic field evolution has been benchmarked against the laminar kinematic dynamo predicted by M.L. Dudley and R.W. James [Proc. R. Soc. Lond. A 425. 407-429 (1989)]. Initial results indicate that saturation of the magnetic field occurs so that the resulting perturbed backreaction of the induced magnetic field changes the velocity field such that it would no longer be linearly unstable, suggesting non-linear terms are necessary for explaining the resulting state. Saturation and self-excitation depend in detail upon the magnetic Prandtl number.
Phase-contrast MRI versus numerical simulation to quantify hemodynamical changes in cerebral aneurysms after flow diverter treatment

PubMed Central

Frolov, Sergey; Prothmann, Sascha; Liepsch, Dieter; Balasso, Andrea; Berg, Philipp; Kaczmarz, Stephan; Kirschke, Jan Stefan

2018-01-01

Cerebral aneurysms are a major risk factor for intracranial bleeding with devastating consequences for the patient. One recently established treatment is the implantation of flow-diverters (FD). Methods to predict their treatment success before or directly after implantation are not well investigated yet. The aim of this work was to quantitatively study hemodynamic parameters in patient-specific models of treated cerebral aneurysms and its correlation with the clinical outcome. Hemodynamics were evaluated using both computational fluid dynamics (CFD) and phase contrast (PC) MRI. CFD simulations and in vitro MRI measurements were done under similar flow conditions and results of both methods were comparatively analyzed. For preoperative and postoperative distribution of hemodynamic parameters, CFD simulations and PC-MRI velocity measurements showed similar results. In both cases where no occlusion of the aneurysm was observed after six months, a flow reduction of about 30-50% was found, while in the clinically successful case with complete occlusion of the aneurysm after 6 months, the flow reduction was about 80%. No vortex was observed in any of the three models after treatment. The results are in agreement with recent studies suggesting that CFD simulations can predict post-treatment aneurysm flow alteration already before implantation of a FD and PC-MRI could validate the predicted hemodynamic changes right after implantation of a FD. PMID:29304062
Response of a tethered aerostat to simulated turbulence

NASA Astrophysics Data System (ADS)

Stanney, Keith A.; Rahn, Christopher D.

2006-09-01

Aerostats are lighter-than-air vehicles tethered to the ground by a cable and used for broadcasting, communications, surveillance, and drug interdiction. The dynamic response of tethered aerostats subject to extreme atmospheric turbulence often dictates survivability. This paper develops a theoretical model that predicts the planar response of a tethered aerostat subject to atmospheric turbulence and simulates the response to 1000 simulated hurricane scale turbulent time histories. The aerostat dynamic model assumes the aerostat hull to be a rigid body with non-linear fluid loading, instantaneous weathervaning for planar response, and a continuous tether. Galerkin's method discretizes the coupled aerostat and tether partial differential equations to produce a non-linear initial value problem that is integrated numerically given initial conditions and wind inputs. The proper orthogonal decomposition theorem generates, based on Hurricane Georges wind data, turbulent time histories that possess the sequential behavior of actual turbulence, are spectrally accurate, and have non-Gaussian density functions. The generated turbulent time histories are simulated to predict the aerostat response to severe turbulence. The resulting probability distributions for the aerostat position, pitch angle, and confluence point tension predict the aerostat behavior in high gust environments. The dynamic results can be up to twice as large as a static analysis indicating the importance of dynamics in aerostat modeling. The results uncover a worst case wind input consisting of a two-pulse vertical gust.
Alloy Shrinkage factors for the investment casting of 17-4PH stainless steel parts

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

Sabau, Adrian S; Porter, Wallace D

2008-01-01

In this study, the alloy shrinkage factors were obtained for the investment casting of 17-4PH stainless steel parts. For the investment casting process, unfilled wax and fused silica with a zircon prime coat were used for patterns and shell molds, respectively. Dimensions of the die tooling, wax pattern, and casting were measured using a Coordinate Measurement Machine. For all the properties, the experimental data available in the literature did not cover the entire temperature range necessary for process simulation. A comparison between the predicted material property data measured property data is made. It was found that most material properties weremore » accurately predicted over the most of the temperature range of the process. Several assumptions were made in order to obtain a complete set of mechanical property data at high temperatures. Thermal expansion measurements for the 17-4PH alloy were conducted at heating and cooling. As a function of temperature, the thermal expansion for both the alloy and shell mold materials showed different evolution at heating and cooling. Thus, one generic simulation were performed with thermal expansion obtained at heating and another one with thermal expansion obtained at cooling. The alloy dimensions were obtained from numerical simulation results of solidification, heat transfer, and deformation phenomena. As compared with experimental results, the numerical simulation results for the shrinkage factors were slightly over-predicted.« less
Operational prediction of rip currents using numerical model and nearshore bathymetry from video images

NASA Astrophysics Data System (ADS)

Sembiring, L.; Van Ormondt, M.; Van Dongeren, A. R.; Roelvink, J. A.

2017-07-01

Rip currents are one of the most dangerous coastal hazards for swimmers. In order to minimize the risk, a coastal operational-process based-model system can be utilized in order to provide forecast of nearshore waves and currents that may endanger beach goers. In this paper, an operational model for rip current prediction by utilizing nearshore bathymetry obtained from video image technique is demonstrated. For the nearshore scale model, XBeach1 is used with which tidal currents, wave induced currents (including the effect of the wave groups) can be simulated simultaneously. Up-to-date bathymetry will be obtained using video images technique, cBathy 2. The system will be tested for the Egmond aan Zee beach, located in the northern part of the Dutch coastline. This paper will test the applicability of bathymetry obtained from video technique to be used as input for the numerical modelling system by comparing simulation results using surveyed bathymetry and model results using video bathymetry. Results show that the video technique is able to produce bathymetry converging towards the ground truth observations. This bathymetry validation will be followed by an example of operational forecasting type of simulation on predicting rip currents. Rip currents flow fields simulated over measured and modeled bathymetries are compared in order to assess the performance of the proposed forecast system.
Radio Frequency Mass Gauging of Propellants

NASA Technical Reports Server (NTRS)

Zimmerli, Gregory A.; Vaden, Karl R.; Herlacher, Michael D.; Buchanan, David A.; VanDresar, Neil T.

2007-01-01

A combined experimental and computer simulation effort was conducted to measure radio frequency (RF) tank resonance modes in a dewar partially filled with liquid oxygen, and compare the measurements with numerical simulations. The goal of the effort was to demonstrate that computer simulations of a tank's electromagnetic eigenmodes can be used to accurately predict ground-based measurements, thereby providing a computational tool for predicting tank modes in a low-gravity environment. Matching the measured resonant frequencies of several tank modes with computer simulations can be used to gauge the amount of liquid in a tank, thus providing a possible method to gauge cryogenic propellant tanks in low-gravity. Using a handheld RF spectrum analyzer and a small antenna in a 46 liter capacity dewar for experimental measurements, we have verified that the four lowest transverse magnetic eigenmodes can be accurately predicted as a function of liquid oxygen fill level using computer simulations. The input to the computer simulations consisted of tank dimensions, and the dielectric constant of the fluid. Without using any adjustable parameters, the calculated and measured frequencies agree such that the liquid oxygen fill level was gauged to within 2 percent full scale uncertainty. These results demonstrate the utility of using electromagnetic simulations to form the basis of an RF mass gauging technology with the power to simulate tank resonance frequencies from arbitrary fluid configurations.
The extension of total gain (TG) statistic in survival models: properties and applications.

PubMed

Choodari-Oskooei, Babak; Royston, Patrick; Parmar, Mahesh K B

2015-07-01

The results of multivariable regression models are usually summarized in the form of parameter estimates for the covariates, goodness-of-fit statistics, and the relevant p-values. These statistics do not inform us about whether covariate information will lead to any substantial improvement in prediction. Predictive ability measures can be used for this purpose since they provide important information about the practical significance of prognostic factors. R (2)-type indices are the most familiar forms of such measures in survival models, but they all have limitations and none is widely used. In this paper, we extend the total gain (TG) measure, proposed for a logistic regression model, to survival models and explore its properties using simulations and real data. TG is based on the binary regression quantile plot, otherwise known as the predictiveness curve. Standardised TG ranges from 0 (no explanatory power) to 1 ('perfect' explanatory power). The results of our simulations show that unlike many of the other R (2)-type predictive ability measures, TG is independent of random censoring. It increases as the effect of a covariate increases and can be applied to different types of survival models, including models with time-dependent covariate effects. We also apply TG to quantify the predictive ability of multivariable prognostic models developed in several disease areas. Overall, TG performs well in our simulation studies and can be recommended as a measure to quantify the predictive ability in survival models.
Predictive simulation of gait at low gravity reveals skipping as the preferred locomotion strategy

PubMed Central

Ackermann, Marko; van den Bogert, Antonie J.

2012-01-01

The investigation of gait strategies at low gravity environments gained momentum recently as manned missions to the Moon and to Mars are reconsidered. Although reports by astronauts of the Apollo missions indicate alternative gait strategies might be favored on the Moon, computational simulations and experimental investigations have been almost exclusively limited to the study of either walking or running, the locomotion modes preferred under Earth's gravity. In order to investigate the gait strategies likely to be favored at low gravity a series of predictive, computational simulations of gait are performed using a physiological model of the musculoskeletal system, without assuming any particular type of gait. A computationally efficient optimization strategy is utilized allowing for multiple simulations. The results reveal skipping as more efficient and less fatiguing than walking or running and suggest the existence of a walk-skip rather than a walk-run transition at low gravity. The results are expected to serve as a background to the design of experimental investigations of gait under simulated low gravity. PMID:22365845
Predictive simulation of gait at low gravity reveals skipping as the preferred locomotion strategy.

PubMed

Ackermann, Marko; van den Bogert, Antonie J

2012-04-30

The investigation of gait strategies at low gravity environments gained momentum recently as manned missions to the Moon and to Mars are reconsidered. Although reports by astronauts of the Apollo missions indicate alternative gait strategies might be favored on the Moon, computational simulations and experimental investigations have been almost exclusively limited to the study of either walking or running, the locomotion modes preferred under Earth's gravity. In order to investigate the gait strategies likely to be favored at low gravity a series of predictive, computational simulations of gait are performed using a physiological model of the musculoskeletal system, without assuming any particular type of gait. A computationally efficient optimization strategy is utilized allowing for multiple simulations. The results reveal skipping as more efficient and less fatiguing than walking or running and suggest the existence of a walk-skip rather than a walk-run transition at low gravity. The results are expected to serve as a background to the design of experimental investigations of gait under simulated low gravity. Copyright © 2012 Elsevier Ltd. All rights reserved.
Predictive Simulation of Process Windows for Powder Bed Fusion Additive Manufacturing: Influence of the Powder Bulk Density.

PubMed

Rausch, Alexander M; Küng, Vera E; Pobel, Christoph; Markl, Matthias; Körner, Carolin

2017-09-22

The resulting properties of parts fabricated by powder bed fusion additive manufacturing processes are determined by their porosity, local composition, and microstructure. The objective of this work is to examine the influence of the stochastic powder bed on the process window for dense parts by means of numerical simulation. The investigations demonstrate the unique capability of simulating macroscopic domains in the range of millimeters with a mesoscopic approach, which resolves the powder bed and the hydrodynamics of the melt pool. A simulated process window reveals the influence of the stochastic powder layer. The numerical results are verified with an experimental process window for selective electron beam-melted Ti-6Al-4V. Furthermore, the influence of the powder bulk density is investigated numerically. The simulations predict an increase in porosity and surface roughness for samples produced with lower powder bulk densities. Due to its higher probability for unfavorable powder arrangements, the process stability is also decreased. This shrinks the actual parameter range in a process window for producing dense parts.
Predictive Simulation of Process Windows for Powder Bed Fusion Additive Manufacturing: Influence of the Powder Bulk Density

PubMed Central

Rausch, Alexander M.; Küng, Vera E.; Pobel, Christoph; Körner, Carolin

2017-01-01

The resulting properties of parts fabricated by powder bed fusion additive manufacturing processes are determined by their porosity, local composition, and microstructure. The objective of this work is to examine the influence of the stochastic powder bed on the process window for dense parts by means of numerical simulation. The investigations demonstrate the unique capability of simulating macroscopic domains in the range of millimeters with a mesoscopic approach, which resolves the powder bed and the hydrodynamics of the melt pool. A simulated process window reveals the influence of the stochastic powder layer. The numerical results are verified with an experimental process window for selective electron beam-melted Ti-6Al-4V. Furthermore, the influence of the powder bulk density is investigated numerically. The simulations predict an increase in porosity and surface roughness for samples produced with lower powder bulk densities. Due to its higher probability for unfavorable powder arrangements, the process stability is also decreased. This shrinks the actual parameter range in a process window for producing dense parts. PMID:28937633
Numerical simulation of the actuation system for the ALDF's propulsion control valve. [Aircraft Landing Dynamics Facility

NASA Technical Reports Server (NTRS)

Korte, John J.

1990-01-01

A numerical simulation of the actuation system for the propulsion control valve (PCV) of the NASA Langley Aircraft Landing Dynamics Facility was developed during the preliminary design of the PCV and used throughout the entire project. The simulation is based on a predictive model of the PCV which is used to evaluate and design the actuation system. The PCV controls a 1.7 million-pound thrust water jet used in propelling a 108,000-pound test carriage. The PCV can open and close in 0.300 second and deliver over 9,000 gallons of water per sec at pressures up to 3150 psi. The numerical simulation results are used to predict transient performance and valve opening characteristics, specify the hydraulic control system, define transient loadings on components, and evaluate failure modes. The mathematical model used for numerically simulating the mechanical fluid power system is described, and numerical results are demonstrated for a typical opening and closing cycle of the PCV. A summary is then given on how the model is used in the design process.
Virtual planning for craniomaxillofacial surgery--7 years of experience.

PubMed

Adolphs, Nicolai; Haberl, Ernst-Johannes; Liu, Weichen; Keeve, Erwin; Menneking, Horst; Hoffmeister, Bodo

2014-07-01

Contemporary computer-assisted surgery systems more and more allow for virtual simulation of even complex surgical procedures with increasingly realistic predictions. Preoperative workflows are established and different commercially software solutions are available. Potential and feasibility of virtual craniomaxillofacial surgery as an additional planning tool was assessed retrospectively by comparing predictions and surgical results. Since 2006 virtual simulation has been performed in selected patient cases affected by complex craniomaxillofacial disorders (n = 8) in addition to standard surgical planning based on patient specific 3d-models. Virtual planning could be performed for all levels of the craniomaxillofacial framework within a reasonable preoperative workflow. Simulation of even complex skeletal displacements corresponded well with the real surgical result and soft tissue simulation proved to be helpful. In combination with classic 3d-models showing the underlying skeletal pathology virtual simulation improved planning and transfer of craniomaxillofacial corrections. Additional work and expenses may be justified by increased possibilities of visualisation, information, instruction and documentation in selected craniomaxillofacial procedures. Copyright © 2013 European Association for Cranio-Maxillo-Facial Surgery. Published by Elsevier Ltd. All rights reserved.
Simulation and evaluation of rupturable coated capsules by finite element method.

PubMed

Yang, Yan; Fang, Jie; Shen, Lian; Shan, Weiguang

2017-03-15

The objective of this study was to simulate and evaluate the burst behavior of rupturable coated capsules by finite element method (FEM). Film and coated capsules were prepared by dip-coating method and their dimensions were determined by stereomicroscope. Mechanical properties of the film were measured by tensile test and used as material properties of FEM models. Swelling pressure was determined by restrained expansion method and applied to the internal surface of FEM models. Water uptake of coated capsules was determined to study the formation of internal pressure. Burst test and in vitro dissolution was used to verify the FEM models, which were used to study and predict the coating burst behavior. Simulated results of coating burst behavior were well agreed with the experiment results. Swelling pressure, material properties and dimensions of coating had influence on the maximum stress. Burst pressure and critical L-HPC content were calculated for burst prediction and formulation optimization. FEM simulation was a feasible way to simulate and evaluate the burst behavior of coated capsules. Copyright © 2017 Elsevier B.V. All rights reserved.
Regional Climate Simulations with COSMO-CLM for West Africa using different soil-vegetation-atmosphere-transfer module's (SVAT's)

NASA Astrophysics Data System (ADS)

Breil, Marcus; Panitz, Hans-Jürgen

2013-04-01

Climate predictions on decadal timescales constitute a new field of research, closing the gap between short-term and seasonal weather predictions and long-term climate projections. Therefore, the Federal Ministry of Education and Research in Germany (BMBF) has recently funded the research program MiKlip (Mittelfristige Klimaprognosen), which aims to create a model system that can provide reliable decadal climate forecasts. Recent studies have suggested that one region with high potential decadal predictability is West Africa. Therefore, the DEPARTURE project (DEcadal Prediction of African Rainfall and ATlantic HURricanE Activity) was established within the MiKlip program to assess the feasibility and the potential added value of regional decadal climate predictions for West Africa. To quantify the potential decadal climate predictability, a multi-model approach with the three different regional climate models REMO, WRF and COSMO-CLM (CCLM) will be realized. The presented research will contribute to DEPARTURE by performing hindcast ensemble simulations with CCLM, based on SST-driven global MPI-ESM-LR simulations. Thereby, one focus is on the dynamic soil-vegetation-climate interaction on decadal timescales. Recent studies indicate that there are significant feedbacks between the land-surface and the atmosphere, which might influence the decadal climate variability substantially. To investigate this connection, three different SVAT's (TERRA_ML, Community Land Model (CLM), and VEG3D) will be coupled with the CCLM. Thus, sensitive model parameters shall be identified, whereby the understanding of important processes might be improved. As a first step, the influence of the model domain on the CCLM results was examined. For this purpose, recent CCLM results from simulations for the official CORDEX domain were compared with CCLM results achieved by using an extended DEPARTURE model domain to about 60°W. This sensitivity analysis was performed with a horizontal resolution of 0.44°. Thereby, the analysis showed that the domain size doesn't affect the quality of the simulation results significantly. The impact of different SVAT's on the model performance is supposed to be higher. To investigate this assumption, TERRA_ML, the standard SVAT implemented in CCLM, is replaced by VEG3D using the OASIS3-MCT coupling software. Compared to TERRA_ML, VEG3D includes an explicit vegetation layer, inducing higher correlations with observations as it has been shown in previous studies. The results of both model configurations are analysed and presented for the DEPARTURE model domain.
Multi-scale predictions of coniferous forest mortality in the northern hemisphere

NASA Astrophysics Data System (ADS)

McDowell, N. G.

2015-12-01

Global temperature rise and extremes accompanying drought threaten forests and their associated climatic feedbacks. Our incomplete understanding of the fundamental physiological thresholds of vegetation mortality during drought limits our ability to accurately simulate future vegetation distributions and associated climate feedbacks. Here we integrate experimental evidence with models to show potential widespread loss of needleleaf evergreen trees (NET; ~ conifers) within the Southwest USA by 2100; with rising temperature being the primary cause of mortality. Experimentally, dominant Southwest USA NET species died when they fell below predawn water potential (Ypd) thresholds (April-August mean) beyond which photosynthesis, stomatal and hydraulic conductance, and carbohydrate availability approached zero. Empirical and mechanistic models accurately predicted NET Ypd, and 91% of predictions (10/11) exceeded mortality thresholds within the 21st century due to temperature rise. Completely independent global models predicted >50% loss of northern hemisphere NET by 2100, consistent with the findings for Southwest USA. The global models disagreed with the ecosystem process models in regards to future mortality in Southwest USA, however, highlighting the potential underestimates of future NET mortality as simulated by the global models and signifying the importance of improving regional predictions. Taken together, these results from the validated regional predictions and the global simulations predict global-scale conifer loss in coming decades under projected global warming.

Stock price change rate prediction by utilizing social network activities.

PubMed

Deng, Shangkun; Mitsubuchi, Takashi; Sakurai, Akito

2014-01-01

Predicting stock price change rates for providing valuable information to investors is a challenging task. Individual participants may express their opinions in social network service (SNS) before or after their transactions in the market; we hypothesize that stock price change rate is better predicted by a function of social network service activities and technical indicators than by a function of just stock market activities. The hypothesis is tested by accuracy of predictions as well as performance of simulated trading because success or failure of prediction is better measured by profits or losses the investors gain or suffer. In this paper, we propose a hybrid model that combines multiple kernel learning (MKL) and genetic algorithm (GA). MKL is adopted to optimize the stock price change rate prediction models that are expressed in a multiple kernel linear function of different types of features extracted from different sources. GA is used to optimize the trading rules used in the simulated trading by fusing the return predictions and values of three well-known overbought and oversold technical indicators. Accumulated return and Sharpe ratio were used to test the goodness of performance of the simulated trading. Experimental results show that our proposed model performed better than other models including ones using state of the art techniques.
Stock Price Change Rate Prediction by Utilizing Social Network Activities

PubMed Central

Mitsubuchi, Takashi; Sakurai, Akito

2014-01-01

Predicting stock price change rates for providing valuable information to investors is a challenging task. Individual participants may express their opinions in social network service (SNS) before or after their transactions in the market; we hypothesize that stock price change rate is better predicted by a function of social network service activities and technical indicators than by a function of just stock market activities. The hypothesis is tested by accuracy of predictions as well as performance of simulated trading because success or failure of prediction is better measured by profits or losses the investors gain or suffer. In this paper, we propose a hybrid model that combines multiple kernel learning (MKL) and genetic algorithm (GA). MKL is adopted to optimize the stock price change rate prediction models that are expressed in a multiple kernel linear function of different types of features extracted from different sources. GA is used to optimize the trading rules used in the simulated trading by fusing the return predictions and values of three well-known overbought and oversold technical indicators. Accumulated return and Sharpe ratio were used to test the goodness of performance of the simulated trading. Experimental results show that our proposed model performed better than other models including ones using state of the art techniques. PMID:24790586
Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

DOE PAGES

Aagesen, L. K.; Miao, J.; Allison, J. E.; ...

2018-03-05

In this paper, dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg 17Al 12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa formore » the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. Finally, the predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.« less
Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

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

Aagesen, L. K.; Miao, J.; Allison, J. E.

In this paper, dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg 17Al 12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa formore » the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. Finally, the predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.« less
Action understanding and active inference

PubMed Central

Mattout, Jérémie; Kilner, James

2012-01-01

We have suggested that the mirror-neuron system might be usefully understood as implementing Bayes-optimal perception of actions emitted by oneself or others. To substantiate this claim, we present neuronal simulations that show the same representations can prescribe motor behavior and encode motor intentions during action–observation. These simulations are based on the free-energy formulation of active inference, which is formally related to predictive coding. In this scheme, (generalised) states of the world are represented as trajectories. When these states include motor trajectories they implicitly entail intentions (future motor states). Optimizing the representation of these intentions enables predictive coding in a prospective sense. Crucially, the same generative models used to make predictions can be deployed to predict the actions of self or others by simply changing the bias or precision (i.e. attention) afforded to proprioceptive signals. We illustrate these points using simulations of handwriting to illustrate neuronally plausible generation and recognition of itinerant (wandering) motor trajectories. We then use the same simulations to produce synthetic electrophysiological responses to violations of intentional expectations. Our results affirm that a Bayes-optimal approach provides a principled framework, which accommodates current thinking about the mirror-neuron system. Furthermore, it endorses the general formulation of action as active inference. PMID:21327826
Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

NASA Astrophysics Data System (ADS)

Aagesen, L. K.; Miao, J.; Allison, J. E.; Aubry, S.; Arsenlis, A.

2018-03-01

Dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg17Al12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa for the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. The predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.
Probabilistic parameter estimation in a 2-step chemical kinetics model for n-dodecane jet autoignition

NASA Astrophysics Data System (ADS)

Hakim, Layal; Lacaze, Guilhem; Khalil, Mohammad; Sargsyan, Khachik; Najm, Habib; Oefelein, Joseph

2018-05-01

This paper demonstrates the development of a simple chemical kinetics model designed for autoignition of n-dodecane in air using Bayesian inference with a model-error representation. The model error, i.e. intrinsic discrepancy from a high-fidelity benchmark model, is represented by allowing additional variability in selected parameters. Subsequently, we quantify predictive uncertainties in the results of autoignition simulations of homogeneous reactors at realistic diesel engine conditions. We demonstrate that these predictive error bars capture model error as well. The uncertainty propagation is performed using non-intrusive spectral projection that can also be used in principle with larger scale computations, such as large eddy simulation. While the present calibration is performed to match a skeletal mechanism, it can be done with equal success using experimental data only (e.g. shock-tube measurements). Since our method captures the error associated with structural model simplifications, we believe that the optimised model could then lead to better qualified predictions of autoignition delay time in high-fidelity large eddy simulations than the existing detailed mechanisms. This methodology provides a way to reduce the cost of reaction kinetics in simulations systematically, while quantifying the accuracy of predictions of important target quantities.
Powerful Voter Selection for Making Multistep Delegate Ballot Fair

NASA Astrophysics Data System (ADS)

Yamakawa, Hiroshi

For decision by majority, each voter often exercises his right by delegating to trustable other voters. Multi-step delegates rule allows indirect delegating through more than one voter, and this helps each voter finding his delegate voters. In this paper, we propose powerful voter selection method depending on the multi-step delegate rule. This method sequentially selects voters who is most delegated indirectly. Multi-agent simulation demonstrate that we can achieve highly fair poll results from small number of vote by using proposed method. Here, fairness is prediction accuracy to sum of all voters preferences for choices. In simulation, each voter selects choices arranged on one dimensional preference axis for voting. Acquaintance relationships among voters were generated as a random network, and each voter delegates some of his acquaintances who has similar preferences. We obtained simulation results from various acquaintance networks, and then averaged these results. Firstly, if each voter has enough acquaintances in average, proposed method can help predicting sum of all voters' preferences of choices from small number of vote. Secondly, if the number of each voter's acquaintances increases corresponding to an increase in the number of voters, prediction accuracy (fairness) from small number of vote can be kept in appropriate level.
Long-term particulate matter modeling for health effects studies in California - Part 1: Model performance on temporal and spatial variations

NASA Astrophysics Data System (ADS)

Hu, J.; Zhang, H.; Ying, Q.; Chen, S.-H.; Vandenberghe, F.; Kleeman, M. J.

2014-08-01

For the first time, a decadal (9 years from 2000 to 2008) air quality model simulation with 4 km horizontal resolution and daily time resolution has been conducted in California to provide air quality data for health effects studies. Model predictions are compared to measurements to evaluate the accuracy of the simulation with an emphasis on spatial and temporal variations that could be used in epidemiology studies. Better model performance is found at longer averaging times, suggesting that model results with averaging times ≥ 1 month should be the first to be considered in epidemiological studies. The UCD/CIT model predicts spatial and temporal variations in the concentrations of O3, PM2.5, EC, OC, nitrate, and ammonium that meet standard modeling performance criteria when compared to monthly-averaged measurements. Predicted sulfate concentrations do not meet target performance metrics due to missing sulfur sources in the emissions. Predicted seasonal and annual variations of PM2.5, EC, OC, nitrate, and ammonium have mean fractional biases that meet the model performance criteria in 95%, 100%, 71%, 73%, and 92% of the simulated months, respectively. The base dataset provides an improvement for predicted population exposure to PM concentrations in California compared to exposures estimated by central site monitors operated one day out of every 3 days at a few urban locations. Uncertainties in the model predictions arise from several issues. Incomplete understanding of secondary organic aerosol formation mechanisms leads to OC bias in the model results in summertime but does not affect OC predictions in winter when concentrations are typically highest. The CO and NO (species dominated by mobile emissions) results reveal temporal and spatial uncertainties associated with the mobile emissions generated by the EMFAC 2007 model. The WRF model tends to over-predict wind speed during stagnation events, leading to under-predictions of high PM concentrations, usually in winter months. The WRF model also generally under-predicts relative humidity, resulting in less particulate nitrate formation especially during winter months. These issues will be improved in future studies. All model results included in the current manuscript can be downloaded free of charge at http://faculty.engineering.ucdavis.edu/kleeman/.
Reducing EnergyPlus Run Time For Code Compliance Tools

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

Athalye, Rahul A.; Gowri, Krishnan; Schultz, Robert W.

2014-09-12

Integration of the EnergyPlus ™ simulation engine into performance-based code compliance software raises a concern about simulation run time, which impacts timely feedback of compliance results to the user. EnergyPlus annual simulations for proposed and code baseline building models, and mechanical equipment sizing result in simulation run times beyond acceptable limits. This paper presents a study that compares the results of a shortened simulation time period using 4 weeks of hourly weather data (one per quarter), to an annual simulation using full 52 weeks of hourly weather data. Three representative building types based on DOE Prototype Building Models and threemore » climate zones were used for determining the validity of using a shortened simulation run period. Further sensitivity analysis and run time comparisons were made to evaluate the robustness and run time savings of using this approach. The results of this analysis show that the shortened simulation run period provides compliance index calculations within 1% of those predicted using annual simulation results, and typically saves about 75% of simulation run time.« less
Broadband Noise Prediction When Turbulence Simulation Is Available - Derivation of Formulation 2B and Its Statistical Analysis

NASA Technical Reports Server (NTRS)

Farassat, Fereidoun; Casper, Jay H.

2012-01-01

We show that a simple modification of Formulation 1 of Farassat results in a new analytic expression that is highly suitable for broadband noise prediction when extensive turbulence simulation is available. This result satisfies all the stringent requirements, such as permitting the use of the exact geometry and kinematics of the moving body, that we have set as our goal in the derivation of useful acoustic formulas for the prediction of rotating blade and airframe noise. We also derive a simple analytic expression for the autocorrelation of the acoustic pressure that is valid in the near and far fields. Our analysis is based on the time integral of the acoustic pressure that can easily be obtained at any resolution for any observer time interval and digitally analyzed for broadband noise prediction. We have named this result as Formulation 2B of Farassat. One significant consequence of Formulation 2B is the derivation of the acoustic velocity potential for the thickness and loading terms of the Ffowcs Williams-Hawkings (FW-H) equation. This will greatly enhance the usefulness of the Fast Scattering Code (FSC) by providing a high fidelity boundary condition input for scattering predictions.
Consequences of kriging and land use regression for PM2.5 predictions in epidemiologic analyses: Insights into spatial variability using high-resolution satellite data

PubMed Central

Alexeeff, Stacey E.; Schwartz, Joel; Kloog, Itai; Chudnovsky, Alexandra; Koutrakis, Petros; Coull, Brent A.

2016-01-01

Many epidemiological studies use predicted air pollution exposures as surrogates for true air pollution levels. These predicted exposures contain exposure measurement error, yet simulation studies have typically found negligible bias in resulting health effect estimates. However, previous studies typically assumed a statistical spatial model for air pollution exposure, which may be oversimplified. We address this shortcoming by assuming a realistic, complex exposure surface derived from fine-scale (1km x 1km) remote-sensing satellite data. Using simulation, we evaluate the accuracy of epidemiological health effect estimates in linear and logistic regression when using spatial air pollution predictions from kriging and land use regression models. We examined chronic (long-term) and acute (short-term) exposure to air pollution. Results varied substantially across different scenarios. Exposure models with low out-of-sample R2 yielded severe biases in the health effect estimates of some models, ranging from 60% upward bias to 70% downward bias. One land use regression exposure model with greater than 0.9 out-of-sample R2 yielded upward biases up to 13% for acute health effect estimates. Almost all models drastically underestimated the standard errors. Land use regression models performed better in chronic effects simulations. These results can help researchers when interpreting health effect estimates in these types of studies. PMID:24896768
Application of molecular dynamics simulation to predict the compatability between water-insoluble drugs and self-associating poly(ethylene oxide)-b-poly(epsilon-caprolactone) block copolymers.

PubMed

Patel, Sarthak; Lavasanifar, Afsaneh; Choi, Phillip

2008-11-01

In the present work, molecular dynamics (MD) simulation was applied to study the solubility of two water-insoluble drugs, fenofibrate and nimodipine, in a series of micelle-forming PEO-b-PCL block copolymers with combinations of blocks having different molecular weights. The solubility predictions based on the MD results were then compared with those obtained from solubility experiments and by the commonly used group contribution method (GCM). The results showed that Flory-Huggins interaction parameters computed by the MD simulations are consistent with the solubility data of the drug/PEO-b-PCL systems, whereas those calculated by the GCM significantly deviate from the experimental observation. We have also accounted for the possibility of drug solubilization in the PEO block of PEO-b-PCL.
Predicting protein concentrations with ELISA microarray assays, monotonic splines and Monte Carlo simulation

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

Daly, Don S.; Anderson, Kevin K.; White, Amanda M.

Background: A microarray of enzyme-linked immunosorbent assays, or ELISA microarray, predicts simultaneously the concentrations of numerous proteins in a small sample. These predictions, however, are uncertain due to processing error and biological variability. Making sound biological inferences as well as improving the ELISA microarray process require require both concentration predictions and creditable estimates of their errors. Methods: We present a statistical method based on monotonic spline statistical models, penalized constrained least squares fitting (PCLS) and Monte Carlo simulation (MC) to predict concentrations and estimate prediction errors in ELISA microarray. PCLS restrains the flexible spline to a fit of assay intensitymore » that is a monotone function of protein concentration. With MC, both modeling and measurement errors are combined to estimate prediction error. The spline/PCLS/MC method is compared to a common method using simulated and real ELISA microarray data sets. Results: In contrast to the rigid logistic model, the flexible spline model gave credible fits in almost all test cases including troublesome cases with left and/or right censoring, or other asymmetries. For the real data sets, 61% of the spline predictions were more accurate than their comparable logistic predictions; especially the spline predictions at the extremes of the prediction curve. The relative errors of 50% of comparable spline and logistic predictions differed by less than 20%. Monte Carlo simulation rendered acceptable asymmetric prediction intervals for both spline and logistic models while propagation of error produced symmetric intervals that diverged unrealistically as the standard curves approached horizontal asymptotes. Conclusions: The spline/PCLS/MC method is a flexible, robust alternative to a logistic/NLS/propagation-of-error method to reliably predict protein concentrations and estimate their errors. The spline method simplifies model selection and fitting, and reliably estimates believable prediction errors. For the 50% of the real data sets fit well by both methods, spline and logistic predictions are practically indistinguishable, varying in accuracy by less than 15%. The spline method may be useful when automated prediction across simultaneous assays of numerous proteins must be applied routinely with minimal user intervention.« less
Forecasting the Water Demand in Chongqing, China Using a Grey Prediction Model and Recommendations for the Sustainable Development of Urban Water Consumption

PubMed Central

Wu, Hua’an; Zhou, Meng

2017-01-01

High accuracy in water demand predictions is an important basis for the rational allocation of city water resources and forms the basis for sustainable urban development. The shortage of water resources in Chongqing, the youngest central municipality in Southwest China, has significantly increased with the population growth and rapid economic development. In this paper, a new grey water-forecasting model (GWFM) was built based on the data characteristics of water consumption. The parameter estimation and error checking methods of the GWFM model were investigated. Then, the GWFM model was employed to simulate the water demands of Chongqing from 2009 to 2015 and forecast it in 2016. The simulation and prediction errors of the GWFM model was checked, and the results show the GWFM model exhibits better simulation and prediction precisions than those of the classical Grey Model with one variable and single order equation GM(1,1) for short and the frequently-used Discrete Grey Model with one variable and single order equation, DGM(1,1) for short. Finally, the water demand in Chongqing from 2017 to 2022 was forecasted, and some corresponding control measures and recommendations were provided based on the prediction results to ensure a viable water supply and promote the sustainable development of the Chongqing economy. PMID:29140266
The Mt. Hood challenge: cross-testing two diabetes simulation models.

PubMed

Brown, J B; Palmer, A J; Bisgaard, P; Chan, W; Pedula, K; Russell, A

2000-11-01

Starting from identical patients with type 2 diabetes, we compared the 20-year predictions of two computer simulation models, a 1998 version of the IMIB model and version 2.17 of the Global Diabetes Model (GDM). Primary measures of outcome were 20-year cumulative rates of: survival, first (incident) acute myocardial infarction (AMI), first stroke, proliferative diabetic retinopathy (PDR), macro-albuminuria (gross proteinuria, or GPR), and amputation. Standardized test patients were newly diagnosed males aged 45 or 75, with high and low levels of glycated hemoglobin (HbA(1c)), systolic blood pressure (SBP), and serum lipids. Both models generated realistic results and appropriate responses to changes in risk factors. Compared with the GDM, the IMIB model predicted much higher rates of mortality and AMI, and fewer strokes. These differences can be explained by differences in model architecture (Markov vs. microsimulation), different evidence bases for cardiovascular prediction (Framingham Heart Study cohort vs. Kaiser Permanente patients), and isolated versus interdependent prediction of cardiovascular events. Compared with IMIB, GDM predicted much higher lifetime costs, because of lower mortality and the use of a different costing method. It is feasible to cross-validate and explicate dissimilar diabetes simulation models using standardized patients. The wide differences in the model results that we observed demonstrate the need for cross-validation. We propose to hold a second 'Mt Hood Challenge' in 2001 and invite all diabetes modelers to attend.
Using a Gaussian Process Emulator for Data-driven Surrogate Modelling of a Complex Urban Drainage Simulator

NASA Astrophysics Data System (ADS)

Bellos, V.; Mahmoodian, M.; Leopold, U.; Torres-Matallana, J. A.; Schutz, G.; Clemens, F.

2017-12-01

Surrogate models help to decrease the run-time of computationally expensive, detailed models. Recent studies show that Gaussian Process Emulators (GPE) are promising techniques in the field of urban drainage modelling. However, this study focusses on developing a GPE-based surrogate model for later application in Real Time Control (RTC) using input and output time series of a complex simulator. The case study is an urban drainage catchment in Luxembourg. A detailed simulator, implemented in InfoWorks ICM, is used to generate 120 input-output ensembles, from which, 100 are used for training the emulator and 20 for validation of the results. An ensemble of historical rainfall events with 2 hours duration and 10 minutes time steps are considered as the input data. Two example outputs, are selected as wastewater volume and total COD concentration in a storage tank in the network. The results of the emulator are tested with unseen random rainfall events from the ensemble dataset. The emulator is approximately 1000 times faster than the original simulator for this small case study. Whereas the overall patterns of the simulator are matched by the emulator, in some cases the emulator deviates from the simulator. To quantify the accuracy of the emulator in comparison with the original simulator, Nash-Sutcliffe efficiency (NSE) between the emulator and simulator is calculated for unseen rainfall scenarios. The range of NSE for the case of tank volume is from 0.88 to 0.99 with a mean value of 0.95, whereas for COD is from 0.71 to 0.99 with a mean value of 0.92. The emulator is able to predict the tank volume with higher accuracy as the relationship between rainfall intensity and tank volume is linear. For COD, which has a non-linear behaviour, the predictions are less accurate and more uncertain, in particular when rainfall intensity increases. This predictions were improved by including a larger amount of training data for the higher rainfall intensities. It was observed that, the accuracy of the emulator predictions depends on the ensemble training dataset design and the amount of data fed. Finally, more investigation is required to test the possibility of applying this type of fast emulators for model-based RTC applications in which limited number of inputs and outputs are considered in a short prediction horizon.
A multi-model framework for simulating wildlife population response to land-use and climate change

USGS Publications Warehouse

McRae, B.H.; Schumaker, N.H.; McKane, R.B.; Busing, R.T.; Solomon, A.M.; Burdick, C.A.

2008-01-01

Reliable assessments of how human activities will affect wildlife populations are essential for making scientifically defensible resource management decisions. A principle challenge of predicting effects of proposed management, development, or conservation actions is the need to incorporate multiple biotic and abiotic factors, including land-use and climate change, that interact to affect wildlife habitat and populations through time. Here we demonstrate how models of land-use, climate change, and other dynamic factors can be integrated into a coherent framework for predicting wildlife population trends. Our framework starts with land-use and climate change models developed for a region of interest. Vegetation changes through time under alternative future scenarios are predicted using an individual-based plant community model. These predictions are combined with spatially explicit animal habitat models to map changes in the distribution and quality of wildlife habitat expected under the various scenarios. Animal population responses to habitat changes and other factors are then projected using a flexible, individual-based animal population model. As an example application, we simulated animal population trends under three future land-use scenarios and four climate change scenarios in the Cascade Range of western Oregon. We chose two birds with contrasting habitat preferences for our simulations: winter wrens (Troglodytes troglodytes), which are most abundant in mature conifer forests, and song sparrows (Melospiza melodia), which prefer more open, shrubby habitats. We used climate and land-use predictions from previously published studies, as well as previously published predictions of vegetation responses using FORCLIM, an individual-based forest dynamics simulator. Vegetation predictions were integrated with other factors in PATCH, a spatially explicit, individual-based animal population simulator. Through incorporating effects of landscape history and limited dispersal, our framework predicted population changes that typically exceeded those expected based on changes in mean habitat suitability alone. Although land-use had greater impacts on habitat quality than did climate change in our simulations, we found that small changes in vital rates resulting from climate change or other stressors can have large consequences for population trajectories. The ability to integrate bottom-up demographic processes like these with top-down constraints imposed by climate and land-use in a dynamic modeling environment is a key advantage of our approach. The resulting framework should allow researchers to synthesize existing empirical evidence, and to explore complex interactions that are difficult or impossible to capture through piecemeal modeling approaches. ?? 2008 Elsevier B.V.
Improving the result of forcasting using reservoir and surface network simulation

NASA Astrophysics Data System (ADS)

Hendri, R. S.; Winarta, J.

2018-01-01

This study was aimed to get more representative results in production forcasting using integrated simulation in pipeline gathering system of X field. There are 5 main scenarios which consist of the production forecast of the existing condition, work over, and infill drilling. Then, it’s determined the best development scenario. The methods of this study is Integrated Reservoir Simulator and Pipeline Simulator so-calle as Integrated Reservoir and Surface Network Simulation. After well data result from reservoir simulator was then integrated with pipeline networking simulator’s to construct a new schedule, which was input for all simulation procedure. The well design result was done by well modeling simulator then exported into pipeline simulator. Reservoir prediction depends on the minimum value of Tubing Head Pressure (THP) for each well, where the pressure drop on the Gathering Network is not necessary calculated. The same scenario was done also for the single-reservoir simulation. Integration Simulation produces results approaching the actual condition of the reservoir and was confirmed by the THP profile, which difference between those two methods. The difference between integrated simulation compared to single-modeling simulation is 6-9%. The aimed of solving back-pressure problem in pipeline gathering system of X field is achieved.
Analysis, simulation and visualization of 1D tapping via reduced dynamical models

NASA Astrophysics Data System (ADS)

Blackmore, Denis; Rosato, Anthony; Tricoche, Xavier; Urban, Kevin; Zou, Luo

2014-04-01

A low-dimensional center-of-mass dynamical model is devised as a simplified means of approximately predicting some important aspects of the motion of a vertical column comprised of a large number of particles subjected to gravity and periodic vertical tapping. This model is investigated first as a continuous dynamical system using analytical, simulation and visualization techniques. Then, by employing an approach analogous to that used to approximate the dynamics of a bouncing ball on an oscillating flat plate, it is modeled as a discrete dynamical system and analyzed to determine bifurcations and transitions to chaotic motion along with other properties. The predictions of the analysis are then compared-primarily qualitatively-with visualization and simulation results of the reduced continuous model, and ultimately with simulations of the complete system dynamics.

Some issues and subtleties in numerical simulation of X-ray FEL's

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

Fawley, William M.

Part of the overall design effort for x-ray FEL's such as the LCLS and TESLA projects has involved extensive use of particle simulation codes to predict their output performance and underlying sensitivity to various input parameters (e.g. electron beam emittance). This paper discusses some of the numerical issues that must be addressed by simulation codes in this regime. We first give a brief overview of the standard approximations and simulation methods adopted by time-dependent(i.e. polychromatic) codes such as GINGER, GENESIS, and FAST3D, including the effects of temporal discretization and the resultant limited spectral bandpass,and then discuss the accuracies and inaccuraciesmore » of these codes in predicting incoherent spontaneous emission (i.e. the extremely low gain regime).« less
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do.

PubMed

Zhao, Linlin; Wang, Wenyi; Sedykh, Alexander; Zhu, Hao

2017-06-30

Numerous chemical data sets have become available for quantitative structure-activity relationship (QSAR) modeling studies. However, the quality of different data sources may be different based on the nature of experimental protocols. Therefore, potential experimental errors in the modeling sets may lead to the development of poor QSAR models and further affect the predictions of new compounds. In this study, we explored the relationship between the ratio of questionable data in the modeling sets, which was obtained by simulating experimental errors, and the QSAR modeling performance. To this end, we used eight data sets (four continuous endpoints and four categorical endpoints) that have been extensively curated both in-house and by our collaborators to create over 1800 various QSAR models. Each data set was duplicated to create several new modeling sets with different ratios of simulated experimental errors (i.e., randomizing the activities of part of the compounds) in the modeling process. A fivefold cross-validation process was used to evaluate the modeling performance, which deteriorates when the ratio of experimental errors increases. All of the resulting models were also used to predict external sets of new compounds, which were excluded at the beginning of the modeling process. The modeling results showed that the compounds with relatively large prediction errors in cross-validation processes are likely to be those with simulated experimental errors. However, after removing a certain number of compounds with large prediction errors in the cross-validation process, the external predictions of new compounds did not show improvement. Our conclusion is that the QSAR predictions, especially consensus predictions, can identify compounds with potential experimental errors. But removing those compounds by the cross-validation procedure is not a reasonable means to improve model predictivity due to overfitting.
Short-term prediction of solar energy in Saudi Arabia using automated-design fuzzy logic systems

PubMed Central

2017-01-01

Solar energy is considered as one of the main sources for renewable energy in the near future. However, solar energy and other renewable energy sources have a drawback related to the difficulty in predicting their availability in the near future. This problem affects optimal exploitation of solar energy, especially in connection with other resources. Therefore, reliable solar energy prediction models are essential to solar energy management and economics. This paper presents work aimed at designing reliable models to predict the global horizontal irradiance (GHI) for the next day in 8 stations in Saudi Arabia. The designed models are based on computational intelligence methods of automated-design fuzzy logic systems. The fuzzy logic systems are designed and optimized with two models using fuzzy c-means clustering (FCM) and simulated annealing (SA) algorithms. The first model uses FCM based on the subtractive clustering algorithm to automatically design the predictor fuzzy rules from data. The second model is using FCM followed by simulated annealing algorithm to enhance the prediction accuracy of the fuzzy logic system. The objective of the predictor is to accurately predict next-day global horizontal irradiance (GHI) using previous-day meteorological and solar radiation observations. The proposed models use observations of 10 variables of measured meteorological and solar radiation data to build the model. The experimentation and results of the prediction are detailed where the root mean square error of the prediction was approximately 88% for the second model tuned by simulated annealing compared to 79.75% accuracy using the first model. This results demonstrate a good modeling accuracy of the second model despite that the training and testing of the proposed models were carried out using spatially and temporally independent data. PMID:28806754
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do

PubMed Central

2017-01-01

Numerous chemical data sets have become available for quantitative structure–activity relationship (QSAR) modeling studies. However, the quality of different data sources may be different based on the nature of experimental protocols. Therefore, potential experimental errors in the modeling sets may lead to the development of poor QSAR models and further affect the predictions of new compounds. In this study, we explored the relationship between the ratio of questionable data in the modeling sets, which was obtained by simulating experimental errors, and the QSAR modeling performance. To this end, we used eight data sets (four continuous endpoints and four categorical endpoints) that have been extensively curated both in-house and by our collaborators to create over 1800 various QSAR models. Each data set was duplicated to create several new modeling sets with different ratios of simulated experimental errors (i.e., randomizing the activities of part of the compounds) in the modeling process. A fivefold cross-validation process was used to evaluate the modeling performance, which deteriorates when the ratio of experimental errors increases. All of the resulting models were also used to predict external sets of new compounds, which were excluded at the beginning of the modeling process. The modeling results showed that the compounds with relatively large prediction errors in cross-validation processes are likely to be those with simulated experimental errors. However, after removing a certain number of compounds with large prediction errors in the cross-validation process, the external predictions of new compounds did not show improvement. Our conclusion is that the QSAR predictions, especially consensus predictions, can identify compounds with potential experimental errors. But removing those compounds by the cross-validation procedure is not a reasonable means to improve model predictivity due to overfitting. PMID:28691113
Short-term prediction of solar energy in Saudi Arabia using automated-design fuzzy logic systems.

PubMed

Almaraashi, Majid

2017-01-01

Solar energy is considered as one of the main sources for renewable energy in the near future. However, solar energy and other renewable energy sources have a drawback related to the difficulty in predicting their availability in the near future. This problem affects optimal exploitation of solar energy, especially in connection with other resources. Therefore, reliable solar energy prediction models are essential to solar energy management and economics. This paper presents work aimed at designing reliable models to predict the global horizontal irradiance (GHI) for the next day in 8 stations in Saudi Arabia. The designed models are based on computational intelligence methods of automated-design fuzzy logic systems. The fuzzy logic systems are designed and optimized with two models using fuzzy c-means clustering (FCM) and simulated annealing (SA) algorithms. The first model uses FCM based on the subtractive clustering algorithm to automatically design the predictor fuzzy rules from data. The second model is using FCM followed by simulated annealing algorithm to enhance the prediction accuracy of the fuzzy logic system. The objective of the predictor is to accurately predict next-day global horizontal irradiance (GHI) using previous-day meteorological and solar radiation observations. The proposed models use observations of 10 variables of measured meteorological and solar radiation data to build the model. The experimentation and results of the prediction are detailed where the root mean square error of the prediction was approximately 88% for the second model tuned by simulated annealing compared to 79.75% accuracy using the first model. This results demonstrate a good modeling accuracy of the second model despite that the training and testing of the proposed models were carried out using spatially and temporally independent data.
Computational prediction of ionic liquid 1-octanol/water partition coefficients.

PubMed

Kamath, Ganesh; Bhatnagar, Navendu; Baker, Gary A; Baker, Sheila N; Potoff, Jeffrey J

2012-04-07

Wet 1-octanol/water partition coefficients (log K(ow)) predicted for imidazolium-based ionic liquids using adaptive bias force-molecular dynamics (ABF-MD) simulations lie in excellent agreement with experimental values. These encouraging results suggest prospects for this computational tool in the a priori prediction of log K(ow) values of ionic liquids broadly with possible screening implications as well (e.g., prediction of CO(2)-philic ionic liquids).
Effects of Recovery Behavior and Strain-Rate Dependence of Stress-Strain Curve on Prediction Accuracy of Thermal Stress Analysis During Casting

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Shiga, Hidetoshi; Sato, Takeshi; Kambe, Hiroshi; Yoshida, Makoto

2017-06-01

Recovery behavior (recovery) and strain-rate dependence of the stress-strain curve (strain-rate dependence) are incorporated into constitutive equations of alloys to predict residual stress and thermal stress during casting. Nevertheless, few studies have systematically investigated the effects of these metallurgical phenomena on the prediction accuracy of thermal stress in a casting. This study compares the thermal stress analysis results with in situ thermal stress measurement results of an Al-Si-Cu specimen during casting. The results underscore the importance for the alloy constitutive equation of incorporating strain-rate dependence to predict thermal stress that develops at high temperatures where the alloy shows strong strain-rate dependence of the stress-strain curve. However, the prediction accuracy of the thermal stress developed at low temperatures did not improve by considering the strain-rate dependence. Incorporating recovery into the constitutive equation improved the accuracy of the simulated thermal stress at low temperatures. Results of comparison implied that the constitutive equation should include strain-rate dependence to simulate defects that develop from thermal stress at high temperatures, such as hot tearing and hot cracking. Recovery should be incorporated into the alloy constitutive equation to predict the casting residual stress and deformation caused by the thermal stress developed mainly in the low temperature range.
Probabilistic Simulation for Nanocomposite Fracture

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2010-01-01

A unique probabilistic theory is described to predict the uniaxial strengths and fracture properties of nanocomposites. The simulation is based on composite micromechanics with progressive substructuring down to a nanoscale slice of a nanofiber where all the governing equations are formulated. These equations have been programmed in a computer code. That computer code is used to simulate uniaxial strengths and fracture of a nanofiber laminate. The results are presented graphically and discussed with respect to their practical significance. These results show smooth distributions from low probability to high.
A discrete event simulation tool to support and predict hospital and clinic staffing.

PubMed

DeRienzo, Christopher M; Shaw, Ryan J; Meanor, Phillip; Lada, Emily; Ferranti, Jeffrey; Tanaka, David

2017-06-01

We demonstrate how to develop a simulation tool to help healthcare managers and administrators predict and plan for staffing needs in a hospital neonatal intensive care unit using administrative data. We developed a discrete event simulation model of nursing staff needed in a neonatal intensive care unit and then validated the model against historical data. The process flow was translated into a discrete event simulation model. Results demonstrated that the model can be used to give a respectable estimate of annual admissions, transfers, and deaths based upon two different staffing levels. The discrete event simulation tool model can provide healthcare managers and administrators with (1) a valid method of modeling patient mix, patient acuity, staffing needs, and costs in the present state and (2) a forecast of how changes in a unit's staffing, referral patterns, or patient mix would affect a unit in a future state.
Quantitative validation of carbon-fiber laminate low velocity impact simulations

DOE PAGES

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

2015-09-26

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

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

Marchand, R.; Miyake, Y.; Usui, H.

2014-06-15

Five spacecraft-plasma models are used to simulate the interaction of a simplified geometry Solar Probe Plus (SPP) satellite with the space environment under representative solar wind conditions near perihelion. By considering similarities and differences between results obtained with different numerical approaches under well defined conditions, the consistency and validity of our models can be assessed. The impact on model predictions of physical effects of importance in the SPP mission is also considered by comparing results obtained with and without these effects. Simulation results are presented and compared with increasing levels of complexity in the physics of interaction between solar environmentmore » and the SPP spacecraft. The comparisons focus particularly on spacecraft floating potentials, contributions to the currents collected and emitted by the spacecraft, and on the potential and density spatial profiles near the satellite. The physical effects considered include spacecraft charging, photoelectron and secondary electron emission, and the presence of a background magnetic field. Model predictions obtained with our different computational approaches are found to be in agreement within 2% when the same physical processes are taken into account and treated similarly. The comparisons thus indicate that, with the correct description of important physical effects, our simulation models should have the required skill to predict details of satellite-plasma interaction physics under relevant conditions, with a good level of confidence. Our models concur in predicting a negative floating potential V{sub fl}∼−10V for SPP at perihelion. They also predict a “saturated emission regime” whereby most emitted photo- and secondary electron will be reflected by a potential barrier near the surface, back to the spacecraft where they will be recollected.« less
Crack Growth Prediction Methodology for Multi-Site Damage: Layered Analysis and Growth During Plasticity

NASA Technical Reports Server (NTRS)

James, Mark Anthony

1999-01-01

A finite element program has been developed to perform quasi-static, elastic-plastic crack growth simulations. The model provides a general framework for mixed-mode I/II elastic-plastic fracture analysis using small strain assumptions and plane stress, plane strain, and axisymmetric finite elements. Cracks are modeled explicitly in the mesh. As the cracks propagate, automatic remeshing algorithms delete the mesh local to the crack tip, extend the crack, and build a new mesh around the new tip. State variable mapping algorithms transfer stresses and displacements from the old mesh to the new mesh. The von Mises material model is implemented in the context of a non-linear Newton solution scheme. The fracture criterion is the critical crack tip opening displacement, and crack direction is predicted by the maximum tensile stress criterion at the crack tip. The implementation can accommodate multiple curving and interacting cracks. An additional fracture algorithm based on nodal release can be used to simulate fracture along a horizontal plane of symmetry. A core of plane strain elements can be used with the nodal release algorithm to simulate the triaxial state of stress near the crack tip. Verification and validation studies compare analysis results with experimental data and published three-dimensional analysis results. Fracture predictions using nodal release for compact tension, middle-crack tension, and multi-site damage test specimens produced accurate results for residual strength and link-up loads. Curving crack predictions using remeshing/mapping were compared with experimental data for an Arcan mixed-mode specimen. Loading angles from 0 degrees to 90 degrees were analyzed. The maximum tensile stress criterion was able to predict the crack direction and path for all loading angles in which the material failed in tension. Residual strength was also accurately predicted for these cases.
Improved Rubin-Bodner Model for the Prediction of Soft Tissue Deformations

PubMed Central

Zhang, Guangming; Xia, James J.; Liebschner, Michael; Zhang, Xiaoyan; Kim, Daeseung; Zhou, Xiaobo

2016-01-01

In craniomaxillofacial (CMF) surgery, a reliable way of simulating the soft tissue deformation resulted from skeletal reconstruction is vitally important for preventing the risks of facial distortion postoperatively. However, it is difficult to simulate the soft tissue behaviors affected by different types of CMF surgery. This study presents an integrated bio-mechanical and statistical learning model to improve accuracy and reliability of predictions on soft facial tissue behavior. The Rubin-Bodner (RB) model is initially used to describe the biomechanical behavior of the soft facial tissue. Subsequently, a finite element model (FEM) computers the stress of each node in soft facial tissue mesh data resulted from bone displacement. Next, the Generalized Regression Neural Network (GRNN) method is implemented to obtain the relationship between the facial soft tissue deformation and the stress distribution corresponding to different CMF surgical types and to improve evaluation of elastic parameters included in the RB model. Therefore, the soft facial tissue deformation can be predicted by biomechanical properties and statistical model. Leave-one-out cross-validation is used on eleven patients. As a result, the average prediction error of our model (0.7035mm) is lower than those resulting from other approaches. It also demonstrates that the more accurate bio-mechanical information the model has, the better prediction performance it could achieve. PMID:27717593
Predicting Protein-protein Association Rates using Coarse-grained Simulation and Machine Learning

NASA Astrophysics Data System (ADS)

Xie, Zhong-Ru; Chen, Jiawen; Wu, Yinghao

2017-04-01

Protein-protein interactions dominate all major biological processes in living cells. We have developed a new Monte Carlo-based simulation algorithm to study the kinetic process of protein association. We tested our method on a previously used large benchmark set of 49 protein complexes. The predicted rate was overestimated in the benchmark test compared to the experimental results for a group of protein complexes. We hypothesized that this resulted from molecular flexibility at the interface regions of the interacting proteins. After applying a machine learning algorithm with input variables that accounted for both the conformational flexibility and the energetic factor of binding, we successfully identified most of the protein complexes with overestimated association rates and improved our final prediction by using a cross-validation test. This method was then applied to a new independent test set and resulted in a similar prediction accuracy to that obtained using the training set. It has been thought that diffusion-limited protein association is dominated by long-range interactions. Our results provide strong evidence that the conformational flexibility also plays an important role in regulating protein association. Our studies provide new insights into the mechanism of protein association and offer a computationally efficient tool for predicting its rate.
Predicting Protein–protein Association Rates using Coarse-grained Simulation and Machine Learning

PubMed Central

Xie, Zhong-Ru; Chen, Jiawen; Wu, Yinghao

2017-01-01

Protein–protein interactions dominate all major biological processes in living cells. We have developed a new Monte Carlo-based simulation algorithm to study the kinetic process of protein association. We tested our method on a previously used large benchmark set of 49 protein complexes. The predicted rate was overestimated in the benchmark test compared to the experimental results for a group of protein complexes. We hypothesized that this resulted from molecular flexibility at the interface regions of the interacting proteins. After applying a machine learning algorithm with input variables that accounted for both the conformational flexibility and the energetic factor of binding, we successfully identified most of the protein complexes with overestimated association rates and improved our final prediction by using a cross-validation test. This method was then applied to a new independent test set and resulted in a similar prediction accuracy to that obtained using the training set. It has been thought that diffusion-limited protein association is dominated by long-range interactions. Our results provide strong evidence that the conformational flexibility also plays an important role in regulating protein association. Our studies provide new insights into the mechanism of protein association and offer a computationally efficient tool for predicting its rate. PMID:28418043
Predicting Protein-protein Association Rates using Coarse-grained Simulation and Machine Learning.

PubMed

Xie, Zhong-Ru; Chen, Jiawen; Wu, Yinghao

2017-04-18

Protein-protein interactions dominate all major biological processes in living cells. We have developed a new Monte Carlo-based simulation algorithm to study the kinetic process of protein association. We tested our method on a previously used large benchmark set of 49 protein complexes. The predicted rate was overestimated in the benchmark test compared to the experimental results for a group of protein complexes. We hypothesized that this resulted from molecular flexibility at the interface regions of the interacting proteins. After applying a machine learning algorithm with input variables that accounted for both the conformational flexibility and the energetic factor of binding, we successfully identified most of the protein complexes with overestimated association rates and improved our final prediction by using a cross-validation test. This method was then applied to a new independent test set and resulted in a similar prediction accuracy to that obtained using the training set. It has been thought that diffusion-limited protein association is dominated by long-range interactions. Our results provide strong evidence that the conformational flexibility also plays an important role in regulating protein association. Our studies provide new insights into the mechanism of protein association and offer a computationally efficient tool for predicting its rate.
Simulation-Based Prediction of Equivalent Continuous Noises during Construction Processes

PubMed Central

Zhang, Hong; Pei, Yun

2016-01-01

Quantitative prediction of construction noise is crucial to evaluate construction plans to help make decisions to address noise levels. Considering limitations of existing methods for measuring or predicting the construction noise and particularly the equivalent continuous noise level over a period of time, this paper presents a discrete-event simulation method for predicting the construction noise in terms of equivalent continuous level. The noise-calculating models regarding synchronization, propagation and equivalent continuous level are presented. The simulation framework for modeling the noise-affected factors and calculating the equivalent continuous noise by incorporating the noise-calculating models into simulation strategy is proposed. An application study is presented to demonstrate and justify the proposed simulation method in predicting the equivalent continuous noise during construction. The study contributes to provision of a simulation methodology to quantitatively predict the equivalent continuous noise of construction by considering the relevant uncertainties, dynamics and interactions. PMID:27529266
Simulation-Based Prediction of Equivalent Continuous Noises during Construction Processes.

PubMed

Zhang, Hong; Pei, Yun

2016-08-12

Quantitative prediction of construction noise is crucial to evaluate construction plans to help make decisions to address noise levels. Considering limitations of existing methods for measuring or predicting the construction noise and particularly the equivalent continuous noise level over a period of time, this paper presents a discrete-event simulation method for predicting the construction noise in terms of equivalent continuous level. The noise-calculating models regarding synchronization, propagation and equivalent continuous level are presented. The simulation framework for modeling the noise-affected factors and calculating the equivalent continuous noise by incorporating the noise-calculating models into simulation strategy is proposed. An application study is presented to demonstrate and justify the proposed simulation method in predicting the equivalent continuous noise during construction. The study contributes to provision of a simulation methodology to quantitatively predict the equivalent continuous noise of construction by considering the relevant uncertainties, dynamics and interactions.
Development and evaluation of the Screening Trajectory Ozone Prediction System (STOPS, version 1.0)

NASA Astrophysics Data System (ADS)

Czader, B. H.; Percell, P.; Byun, D.; Kim, S.; Choi, Y.

2015-05-01

A hybrid Lagrangian-Eulerian based modeling tool has been developed using the Eulerian framework of the Community Multiscale Air Quality (CMAQ) model. It is a moving nest that utilizes saved original CMAQ simulation results to provide boundary conditions, initial conditions, as well as emissions and meteorological parameters necessary for a simulation. Given that these files are available, this tool can run independently of the CMAQ whole domain simulation, and it is designed to simulate source-receptor relationships upon changes in emissions. In this tool, the original CMAQ's horizontal domain is reduced to a small sub-domain that follows a trajectory defined by the mean mixed-layer wind. It has the same vertical structure and physical and chemical interactions as CMAQ except advection calculation. The advantage of this tool compared to other Lagrangian models is its capability of utilizing realistic boundary conditions that change with space and time as well as detailed chemistry treatment. The correctness of the algorithms and the overall performance was evaluated against CMAQ simulation results. Its performance depends on the atmospheric conditions occurring during the simulation period, with the comparisons being most similar to CMAQ results under uniform wind conditions. The mean bias for surface ozone mixing ratios varies between -0.03 and -0.78 ppbV and the slope is between 0.99 and 1.01 for different analyzed cases. For complicated meteorological conditions, such as wind circulation, the simulated mixing ratios deviate from CMAQ values as a result of the Lagrangian approach of using mean wind for its movement, but are still close, with the mean bias for ozone varying between 0.07 and -4.29 ppbV and the slope varying between 0.95 and 1.06 for different analyzed cases. For historical reasons, this hybrid Lagrangian-Eulerian based tool is named the Screening Trajectory Ozone Prediction System (STOPS), but its use is not limited to ozone prediction as, similarly to CMAQ, it can simulate concentrations of many species, including particulate matter and some toxic compounds, such as formaldehyde and 1,3-butadiene.
Assessment of fatigue life of remanufactured impeller based on FEA

NASA Astrophysics Data System (ADS)

Xu, Lei; Cao, Huajun; Liu, Hailong; Zhang, Yubo

2016-09-01

Predicting the fatigue life of remanufactured centrifugal compressor impellers is a critical problem. In this paper, the S-N curve data were obtained by combining experimentation and theory deduction. The load spectrum was compiled by the rain-flow counting method based on the comprehensive consideration of the centrifugal force, residual stress, and aerodynamic loads in the repair region. A fatigue life simulation model was built, and fatigue life was analyzed based on the fatigue cumulative damage rule. Although incapable of providing a high-precision prediction, the simulation results were useful for the analysis of fatigue life impact factors and fatigue fracture areas. Results showed that the load amplitude greatly affected fatigue life, the impeller was protected from running at over-speed, and the predicted fatigue life was satisfied within the next service cycle safely at the rated speed.

Convolutional coding results for the MVM '73 X-band telemetry experiment

NASA Technical Reports Server (NTRS)

Layland, J. W.

1978-01-01

Results of simulation of several short-constraint-length convolutional codes using a noisy symbol stream obtained via the turnaround ranging channels of the MVM'73 spacecraft are presented. First operational use of this coding technique is on the Voyager mission. The relative performance of these codes in this environment is as previously predicted from computer-based simulations.
SRG110 Stirling Generator Dynamic Simulator Vibration Test Results and Analysis Correlation

NASA Technical Reports Server (NTRS)

Suarez, Vicente J.; Lewandowski, Edward J.; Callahan, John

2006-01-01

The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Stirling Radioisotope Generator (SRG110) for use as a power system for space science missions. The launch environment enveloping potential missions results in a random input spectrum that is significantly higher than historical RPS launch levels and is a challenge for designers. Analysis presented in prior work predicted that tailoring the compliance at the generator-spacecraft interface reduced the dynamic response of the system thereby allowing higher launch load input levels and expanding the range of potential generator missions. To confirm analytical predictions, a dynamic simulator representing the generator structure, Stirling convertors and heat sources was designed and built for testing with and without a compliant interface. Finite element analysis was performed to guide the generator simulator and compliant interface design so that test modes and frequencies were representative of the SRG110 generator. This paper presents the dynamic simulator design, the test setup and methodology, test article modes and frequencies and dynamic responses, and post-test analysis results. With the compliant interface, component responses to an input environment exceeding the SRG110 qualification level spectrum were all within design allowables. Post-test analysis included finite element model tuning to match test frequencies and random response analysis using the test input spectrum. Analytical results were in good overall agreement with the test results and confirmed previous predictions that the SRG110 power system may be considered for a broad range of potential missions, including those with demanding launch environments.
SRG110 Stirling Generator Dynamic Simulator Vibration Test Results and Analysis Correlation

NASA Technical Reports Server (NTRS)

Lewandowski, Edward J.; Suarez, Vicente J.; Goodnight, Thomas W.; Callahan, John

2007-01-01

The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Stirling Radioisotope Generator (SRG110) for use as a power system for space science missions. The launch environment enveloping potential missions results in a random input spectrum that is significantly higher than historical radioisotope power system (RPS) launch levels and is a challenge for designers. Analysis presented in prior work predicted that tailoring the compliance at the generator-spacecraft interface reduced the dynamic response of the system thereby allowing higher launch load input levels and expanding the range of potential generator missions. To confirm analytical predictions, a dynamic simulator representing the generator structure, Stirling convertors and heat sources were designed and built for testing with and without a compliant interface. Finite element analysis was performed to guide the generator simulator and compliant interface design so that test modes and frequencies were representative of the SRG110 generator. This paper presents the dynamic simulator design, the test setup and methodology, test article modes and frequencies and dynamic responses, and post-test analysis results. With the compliant interface, component responses to an input environment exceeding the SRG110 qualification level spectrum were all within design allowables. Post-test analysis included finite element model tuning to match test frequencies and random response analysis using the test input spectrum. Analytical results were in good overall agreement with the test results and confirmed previous predictions that the SRG110 power system may be considered for a broad range of potential missions, including those with demanding launch environments.
Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field.

PubMed

Yun, Kang-Seop; Pai, Sung Jin; Yeo, Byung Chul; Lee, Kwang-Ryeol; Kim, Sun-Jae; Han, Sang Soo

2017-07-06

We propose the ReaxFF reactive force field as a simulation protocol for predicting the evolution of solid-electrolyte interphase (SEI) components such as gases (C 2 H 4 , CO, CO 2 , CH 4 , and C 2 H 6 ), and inorganic (Li 2 CO 3 , Li 2 O, and LiF) and organic (ROLi and ROCO 2 Li: R = -CH 3 or -C 2 H 5 ) products that are generated by the chemical reactions between the anodes and liquid electrolytes. ReaxFF was developed from ab initio results, and a molecular dynamics simulation with ReaxFF realized the prediction of SEI formation under real experimental conditions and with a reasonable computational cost. We report the effects on SEI formation of different kinds of Si anodes (pristine Si and SiO x ), of the different types and compositions of various carbonate electrolytes, and of the additives. From the results, we expect that ReaxFF will be very useful for the development of novel electrolytes or additives and for further advances in Li-ion battery technology.
On the precision of aero-thermal simulations for TMT

NASA Astrophysics Data System (ADS)

Vogiatzis, Konstantinos; Thompson, Hugh

2016-08-01

Environmental effects on the Image Quality (IQ) of the Thirty Meter Telescope (TMT) are estimated by aero-thermal numerical simulations. These simulations utilize Computational Fluid Dynamics (CFD) to estimate, among others, thermal (dome and mirror) seeing as well as wind jitter and blur. As the design matures, guidance obtained from these numerical experiments can influence significant cost-performance trade-offs and even component survivability. The stochastic nature of environmental conditions results in the generation of a large computational solution matrix in order to statistically predict Observatory Performance. Moreover, the relative contribution of selected key subcomponents to IQ increases the parameter space and thus computational cost, while dictating a reduced prediction error bar. The current study presents the strategy followed to minimize prediction time and computational resources, the subsequent physical and numerical limitations and finally the approach to mitigate the issues experienced. In particular, the paper describes a mesh-independence study, the effect of interpolation of CFD results on the TMT IQ metric, and an analysis of the sensitivity of IQ to certain important heat sources and geometric features.
Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers.

PubMed

Wang, Fang; Annable, Michael D; Jawitz, James W

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E=0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution. © 2013.
Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers

NASA Astrophysics Data System (ADS)

Wang, Fang; Annable, Michael D.; Jawitz, James W.

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E = 0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution.
Uncertainty and sensitivity analysis of control strategies using the benchmark simulation model No1 (BSM1).

PubMed

Flores-Alsina, Xavier; Rodriguez-Roda, Ignasi; Sin, Gürkan; Gernaey, Krist V

2009-01-01

The objective of this paper is to perform an uncertainty and sensitivity analysis of the predictions of the Benchmark Simulation Model (BSM) No. 1, when comparing four activated sludge control strategies. The Monte Carlo simulation technique is used to evaluate the uncertainty in the BSM1 predictions, considering the ASM1 bio-kinetic parameters and influent fractions as input uncertainties while the Effluent Quality Index (EQI) and the Operating Cost Index (OCI) are focused on as model outputs. The resulting Monte Carlo simulations are presented using descriptive statistics indicating the degree of uncertainty in the predicted EQI and OCI. Next, the Standard Regression Coefficients (SRC) method is used for sensitivity analysis to identify which input parameters influence the uncertainty in the EQI predictions the most. The results show that control strategies including an ammonium (S(NH)) controller reduce uncertainty in both overall pollution removal and effluent total Kjeldahl nitrogen. Also, control strategies with an external carbon source reduce the effluent nitrate (S(NO)) uncertainty increasing both their economical cost and variability as a trade-off. Finally, the maximum specific autotrophic growth rate (micro(A)) causes most of the variance in the effluent for all the evaluated control strategies. The influence of denitrification related parameters, e.g. eta(g) (anoxic growth rate correction factor) and eta(h) (anoxic hydrolysis rate correction factor), becomes less important when a S(NO) controller manipulating an external carbon source addition is implemented.
CFD simulation of local and global mixing time in an agitated tank

NASA Astrophysics Data System (ADS)

Li, Liangchao; Xu, Bin

2017-01-01

The Issue of mixing efficiency in agitated tanks has drawn serious concern in many industrial processes. The turbulence model is very critical to predicting mixing process in agitated tanks. On the basis of computational fluid dynamics(CFD) software package Fluent 6.2, the mixing characteristics in a tank agitated by dual six-blade-Rushton-turbines(6-DT) are predicted using the detached eddy simulation(DES) method. A sliding mesh(SM) approach is adopted to solve the rotation of the impeller. The simulated flow patterns and liquid velocities in the agitated tank are verified by experimental data in the literature. The simulation results indicate that the DES method can obtain more flow details than Reynolds-averaged Navier-Stokes(RANS) model. Local and global mixing time in the agitated tank is predicted by solving a tracer concentration scalar transport equation. The simulated results show that feeding points have great influence on mixing process and mixing time. Mixing efficiency is the highest for the feeding point at location of midway of the two impellers. Two methods are used to determine global mixing time and get close result. Dimensionless global mixing time remains unchanged with increasing of impeller speed. Parallel, merging and diverging flow pattern form in the agitated tank, respectively, by changing the impeller spacing and clearance of lower impeller from the bottom of the tank. The global mixing time is the shortest for the merging flow, followed by diverging flow, and the longest for parallel flow. The research presents helpful references for design, optimization and scale-up of agitated tanks with multi-impeller.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Ahmed, A.; Chadwick, T.; Makhlouf, M.

This paper deals with the effects of various solidification variables such as cooling rate, temperature gradient, solidification rate, etc. on the microstructure and shrinkage defects in aluminum alloy (A356) castings. The effects are first predicted using commercial solidification modeling softwares and then verified experimentally. For this work, the authors are considering a rectangular bar cast in a sand mold. Simulation is performed using SIMULOR, a finite volume based casting simulation program. Microstructural variables such as dendritic arm spacing (DAS) and defects (percentage porosity) are calculated from the temperature fields, cooling rate, solidification time, etc. predicted by the computer softwares. Themore » same variables are then calculated experimentally in the foundry. The test piece is cast in a resin (Sodium Silicate) bonded sand mold and the DAS and porosity variables are calculated using Scanning Electron Microscopy and Image Analysis. The predictions from the software are compared with the experimental results. The results are presented and critically analyzed to determine the quality of the predicted results. The usefulness of the commercial solidification modeling softwares as a tool for the foundry are also discussed.« less
A comparative study between experimental results and numerical predictions of multi-wall structural response to hypervelocity impact

NASA Technical Reports Server (NTRS)

Schonberg, William P.; Peck, Jeffrey A.

1992-01-01

Over the last three decades, multiwall structures have been analyzed extensively, primarily through experiment, as a means of increasing the protection afforded to spacecraft structure. However, as structural configurations become more varied, the number of tests required to characterize their response increases dramatically. As an alternative, numerical modeling of high-speed impact phenomena is often being used to predict the response of a variety of structural systems under impact loading conditions. This paper presents the results of a preliminary numerical/experimental investigation of the hypervelocity impact response of multiwall structures. The results of experimental high-speed impact tests are compared against the predictions of the HULL hydrodynamic computer code. It is shown that the hypervelocity impact response characteristics of a specific system cannot be accurately predicted from a limited number of HULL code impact simulations. However, if a wide range of impact loadings conditions are considered, then the ballistic limit curve of the system based on the entire series of numerical simulations can be used as a relatively accurate indication of actual system response.
Calcite Phase Conversion Prediction Model for CaO-Al2O3-SiO2 Slag: An Aqueous Carbonation Process at Ambient Pressure

NASA Astrophysics Data System (ADS)

Zhang, Huining; Dong, Jianhong; Li, Hui; Xiong, Huihui; Xu, Anjun

2018-06-01

To evaluate the effect of the mineralogical phase on carbonation efficiency for CaO-Al2O3-SiO2 slag, a calcite phase conversion prediction model is proposed. This model combines carbon dioxide solubility with carbonation reaction kinetic analysis to improve the prediction capability. The effect of temperature and carbonation time on the carbonation degree is studied in detail. Results show that the reaction rate constant ranges from 0.0135 h-1 to 0.0458 h-1 and that the mineralogical phase contribution sequence for the carbonation degree is C2S, CaO, C3A and CS. The model accurately predicts the effect of temperature and carbonation time on the simulated calcite conversion, and the results agree with the experimental data. The optimal carbonation temperature and reaction time are 333 K and 90 min, respectively. The maximum carbonation efficiency is about 184.3 g/kg slag, and the simulation result of the calcite phase content in carbonated slag is about 20%.
Investigation on the Accuracy of Superposition Predictions of Film Cooling Effectiveness

NASA Astrophysics Data System (ADS)

Meng, Tong; Zhu, Hui-ren; Liu, Cun-liang; Wei, Jian-sheng

2018-05-01

Film cooling effectiveness on flat plates with double rows of holes has been studied experimentally and numerically in this paper. This configuration is widely used to simulate the multi-row film cooling on turbine vane. Film cooling effectiveness of double rows of holes and each single row was used to study the accuracy of superposition predictions. Method of stable infrared measurement technique was used to measure the surface temperature on the flat plate. This paper analyzed the factors that affect the film cooling effectiveness including hole shape, hole arrangement, row-to-row spacing and blowing ratio. Numerical simulations were performed to analyze the flow structure and film cooling mechanisms between each film cooling row. Results show that the blowing ratio within the range of 0.5 to 2 has a significant influence on the accuracy of superposition predictions. At low blowing ratios, results obtained by superposition method agree well with the experimental data. While at high blowing ratios, the accuracy of superposition prediction decreases. Another significant factor is hole arrangement. Results obtained by superposition prediction are nearly the same as experimental values of staggered arrangement structures. For in-line configurations, the superposition values of film cooling effectiveness are much higher than experimental data. For different hole shapes, the accuracy of superposition predictions on converging-expanding holes is better than cylinder holes and compound angle holes. For two different hole spacing structures in this paper, predictions show good agreement with the experiment results.
Hybrid Reynolds-Averaged/Large Eddy Simulation of the Flow in a Model SCRamjet Cavity Flameholder

NASA Technical Reports Server (NTRS)

Baurle, R. A.

2016-01-01

Steady-state and scale-resolving simulations have been performed for flow in and around a model scramjet combustor flameholder. Experimental data available for this configuration include velocity statistics obtained from particle image velocimetry. Several turbulence models were used for the steady-state Reynolds-averaged simulations which included both linear and non-linear eddy viscosity models. The scale-resolving simulations used a hybrid Reynolds-averaged/large eddy simulation strategy that is designed to be a large eddy simulation everywhere except in the inner portion (log layer and below) of the boundary layer. Hence, this formulation can be regarded as a wall-modeled large eddy simulation. This e ort was undertaken to not only assess the performance of the hybrid Reynolds-averaged / large eddy simulation modeling approach in a flowfield of interest to the scramjet research community, but to also begin to understand how this capability can best be used to augment standard Reynolds-averaged simulations. The numerical errors were quantified for the steady-state simulations, and at least qualitatively assessed for the scale-resolving simulations prior to making any claims of predictive accuracy relative to the measurements. The steady-state Reynolds-averaged results displayed a high degree of variability when comparing the flameholder fuel distributions obtained from each turbulence model. This prompted the consideration of applying the higher-fidelity scale-resolving simulations as a surrogate "truth" model to calibrate the Reynolds-averaged closures in a non-reacting setting prior to their use for the combusting simulations. In general, the Reynolds-averaged velocity profile predictions at the lowest fueling level matched the particle imaging measurements almost as well as was observed for the non-reacting condition. However, the velocity field predictions proved to be more sensitive to the flameholder fueling rate than was indicated in the measurements.
Utilization of Gastrointestinal Simulator, an in Vivo Predictive Dissolution Methodology, Coupled with Computational Approach To Forecast Oral Absorption of Dipyridamole.

PubMed

Matsui, Kazuki; Tsume, Yasuhiro; Takeuchi, Susumu; Searls, Amanda; Amidon, Gordon L

2017-04-03

Weakly basic drugs exhibit a pH-dependent dissolution profile in the gastrointestinal (GI) tract, which makes it difficult to predict their oral absorption profile. The aim of this study was to investigate the utility of the gastrointestinal simulator (GIS), a novel in vivo predictive dissolution (iPD) methodology, in predicting the in vivo behavior of the weakly basic drug dipyridamole when coupled with in silico analysis. The GIS is a multicompartmental dissolution apparatus, which represents physiological gastric emptying in the fasted state. Kinetic parameters for drug dissolution and precipitation were optimized by fitting a curve to the dissolved drug amount-time profiles in the United States Pharmacopeia apparatus II and GIS. Optimized parameters were incorporated into mathematical equations to describe the mass transport kinetics of dipyridamole in the GI tract. By using this in silico model, intraluminal drug concentration-time profile was simulated. The predicted profile of dipyridamole in the duodenal compartment adequately captured observed data. In addition, the plasma concentration-time profile was also predicted using pharmacokinetic parameters following intravenous administration. On the basis of the comparison with observed data, the in silico approach coupled with the GIS successfully predicted in vivo pharmacokinetic profiles. Although further investigations are still required to generalize, these results indicated that incorporating GIS data into mathematical equations improves the predictability of in vivo behavior of weakly basic drugs like dipyridamole.
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes

PubMed Central

Knotts, Thomas A.

2017-01-01

Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C48). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results. This is because molecular simulations have many sources of uncertainty that propagate and are difficult to quantify. We investigate one of the most important sources of uncertainty, namely, the intermolecular force field parameters. Specifically, we quantify the uncertainty in the Lennard-Jones (LJ) 12-6 parameters for the CH4, CH3, and CH2 united-atom interaction sites. We then demonstrate how the uncertainties in the parameters lead to uncertainties in the saturated liquid density and critical constant values obtained from Gibbs Ensemble Monte Carlo simulation. Our results suggest that the uncertainties attributed to the LJ 12-6 parameters are small enough that quantitatively useful estimates of the saturated liquid density and the critical constants can be obtained from molecular simulation. PMID:28527455
High fidelity quasi steady-state aerodynamic model effects on race vehicle performance predictions using multi-body simulation

NASA Astrophysics Data System (ADS)

Mohrfeld-Halterman, J. A.; Uddin, M.

2016-07-01

We described in this paper the development of a high fidelity vehicle aerodynamic model to fit wind tunnel test data over a wide range of vehicle orientations. We also present a comparison between the effects of this proposed model and a conventional quasi steady-state aerodynamic model on race vehicle simulation results. This is done by implementing both of these models independently in multi-body quasi steady-state simulations to determine the effects of the high fidelity aerodynamic model on race vehicle performance metrics. The quasi steady state vehicle simulation is developed with a multi-body NASCAR Truck vehicle model, and simulations are conducted for three different types of NASCAR race tracks, a short track, a one and a half mile intermediate track, and a higher speed, two mile intermediate race track. For each track simulation, the effects of the aerodynamic model on handling, maximum corner speed, and drive force metrics are analysed. The accuracy of the high-fidelity model is shown to reduce the aerodynamic model error relative to the conventional aerodynamic model, and the increased accuracy of the high fidelity aerodynamic model is found to have realisable effects on the performance metric predictions on the intermediate tracks resulting from the quasi steady-state simulation.
TiOx deposited by magnetron sputtering: a joint modelling and experimental study

NASA Astrophysics Data System (ADS)

Tonneau, R.; Moskovkin, P.; Pflug, A.; Lucas, S.

2018-05-01

This paper presents a 3D multiscale simulation approach to model magnetron reactive sputter deposition of TiOx⩽2 at various O2 inlets and its validation against experimental results. The simulation first involves the transport of sputtered material in a vacuum chamber by means of a three-dimensional direct simulation Monte Carlo (DSMC) technique. Second, the film growth at different positions on a 3D substrate is simulated using a kinetic Monte Carlo (kMC) method. When simulating the transport of species in the chamber, wall chemistry reactions are taken into account in order to get the proper content of the reactive species in the volume. Angular and energy distributions of particles are extracted from DSMC and used for film growth modelling by kMC. Along with the simulation, experimental deposition of TiOx coatings on silicon samples placed at different positions on a curved sample holder was performed. The experimental results are in agreement with the simulated ones. For a given coater, the plasma phase hysteresis behaviour, film composition and film morphology are predicted. The used methodology can be applied to any coater and any films. This paves the way to the elaboration of a virtual coater allowing a user to predict composition and morphology of films deposited in silico.
Fully kinetic simulations of dense plasma focus Z-pinch devices.

PubMed

Schmidt, A; Tang, V; Welch, D

2012-11-16

Dense plasma focus Z-pinch devices are sources of copious high energy electrons and ions, x rays, and neutrons. The mechanisms through which these physically simple devices generate such high-energy beams in a relatively short distance are not fully understood. We now have, for the first time, demonstrated a capability to model these plasmas fully kinetically, allowing us to simulate the pinch process at the particle scale. We present here the results of the initial kinetic simulations, which reproduce experimental neutron yields (~10(7)) and high-energy (MeV) beams for the first time. We compare our fluid, hybrid (kinetic ions and fluid electrons), and fully kinetic simulations. Fluid simulations predict no neutrons and do not allow for nonthermal ions, while hybrid simulations underpredict neutron yield by ~100x and exhibit an ion tail that does not exceed 200 keV. Only fully kinetic simulations predict MeV-energy ions and experimental neutron yields. A frequency analysis in a fully kinetic simulation shows plasma fluctuations near the lower hybrid frequency, possibly implicating lower hybrid drift instability as a contributor to anomalous resistivity in the plasma.
Real-time 3-D space numerical shake prediction for earthquake early warning

NASA Astrophysics Data System (ADS)

Wang, Tianyun; Jin, Xing; Huang, Yandan; Wei, Yongxiang

2017-12-01

In earthquake early warning systems, real-time shake prediction through wave propagation simulation is a promising approach. Compared with traditional methods, it does not suffer from the inaccurate estimation of source parameters. For computation efficiency, wave direction is assumed to propagate on the 2-D surface of the earth in these methods. In fact, since the seismic wave propagates in the 3-D sphere of the earth, the 2-D space modeling of wave direction results in inaccurate wave estimation. In this paper, we propose a 3-D space numerical shake prediction method, which simulates the wave propagation in 3-D space using radiative transfer theory, and incorporate data assimilation technique to estimate the distribution of wave energy. 2011 Tohoku earthquake is studied as an example to show the validity of the proposed model. 2-D space model and 3-D space model are compared in this article, and the prediction results show that numerical shake prediction based on 3-D space model can estimate the real-time ground motion precisely, and overprediction is alleviated when using 3-D space model.

Predicting pedestrian flow: a methodology and a proof of concept based on real-life data.

PubMed

Davidich, Maria; Köster, Gerta

2013-01-01

Building a reliable predictive model of pedestrian motion is very challenging: Ideally, such models should be based on observations made in both controlled experiments and in real-world environments. De facto, models are rarely based on real-world observations due to the lack of available data; instead, they are largely based on intuition and, at best, literature values and laboratory experiments. Such an approach is insufficient for reliable simulations of complex real-life scenarios: For instance, our analysis of pedestrian motion under natural conditions at a major German railway station reveals that the values for free-flow velocities and the flow-density relationship differ significantly from widely used literature values. It is thus necessary to calibrate and validate the model against relevant real-life data to make it capable of reproducing and predicting real-life scenarios. In this work we aim at constructing such realistic pedestrian stream simulation. Based on the analysis of real-life data, we present a methodology that identifies key parameters and interdependencies that enable us to properly calibrate the model. The success of the approach is demonstrated for a benchmark model, a cellular automaton. We show that the proposed approach significantly improves the reliability of the simulation and hence the potential prediction accuracy. The simulation is validated by comparing the local density evolution of the measured data to that of the simulated data. We find that for our model the most sensitive parameters are: the source-target distribution of the pedestrian trajectories, the schedule of pedestrian appearances in the scenario and the mean free-flow velocity. Our results emphasize the need for real-life data extraction and analysis to enable predictive simulations.
Equiaxed and columnar dendrite growth simulation in Al-7Si- Mg ternary alloys using cellular automaton method

NASA Astrophysics Data System (ADS)

Chen, Rui; Xu, Qingyan; Liu, Baicheng

2015-06-01

In this paper, a modified cellular automaton (MCA) model allowing for the prediction of dendrite growth of Al-Si-Mg ternary alloys in two and three dimensions is presented. The growth kinetic of S/L interface is calculated based on the solute equilibrium approach. In order to describe the dendrite growth with arbitrarily crystallographic orientations, this model introduces a modified decentered octahedron algorithm for neighborhood tracking to eliminate the effect of mesh dependency on dendrite growth. The thermody namic and kinetic data needed for dendrite growth is obtained through coupling with Pandat software package in combination with thermodynamic/kinetic/equilibrium phase diagram calculation databases. The effect of interactions between various alloying elements on solute diffusion coefficient is considered in the model. This model has first been used to simulate Al-7Si (weight percent) binary dendrite growth followed by a validation using theoretical predictions. For ternary alloy, Al-7Si-0.5Mg dendrite simulation has been carried out and the effects of solute interactions on diffusion matrix as well as the differences of Si and Mg in solute distribution have been analyzed. For actual application, this model has been applied to simulate the equiaxed dendrite growth with various crystallographic orientations of Al-7Si-0.36Mg ternary alloy, and the predicted secondary dendrite arm spacing (SDAS) shows a reasonable agreement with the experimental ones. Furthermore, the columnar dendrite growth in directional solidification has also been simulated and the predicted primary dendrite arm spacing (PDAS) is in good agreement with experiments. The simulated results effectively demonstrate the abilities of the model in prediction of dendritic microstructure of Al-Si-Mg ternary alloy.
Advances in dynamic modeling of colorectal cancer signaling-network regions, a path toward targeted therapies

PubMed Central

Kolch, Walter; Kholodenko, Boris N.; Ambrosi, Cristina De; Barla, Annalisa; Biganzoli, Elia M.; Nencioni, Alessio; Patrone, Franco; Ballestrero, Alberto; Zoppoli, Gabriele; Verri, Alessandro; Parodi, Silvio

2015-01-01

The interconnected network of pathways downstream of the TGFβ, WNT and EGF-families of receptor ligands play an important role in colorectal cancer pathogenesis. We studied and implemented dynamic simulations of multiple downstream pathways and described the section of the signaling network considered as a Molecular Interaction Map (MIM). Our simulations used Ordinary Differential Equations (ODEs), which involved 447 reactants and their interactions. Starting from an initial “physiologic condition”, the model can be adapted to simulate individual pathologic cancer conditions implementing alterations/mutations in relevant onco-proteins. We verified some salient model predictions using the mutated colorectal cancer lines HCT116 and HT29. We measured the amount of MYC and CCND1 mRNAs and AKT and ERK phosphorylated proteins, in response to individual or combination onco-protein inhibitor treatments. Experimental and simulation results were well correlated. Recent independently published results were also predicted by our model. Even in the presence of an approximate and incomplete signaling network information, a predictive dynamic modeling seems already possible. An important long term road seems to be open and can be pursued further, by incremental steps, toward even larger and better parameterized MIMs. Personalized treatment strategies with rational associations of signaling-proteins inhibitors, could become a realistic goal. PMID:25671297
An implicit scheme with memory reduction technique for steady state solutions of DVBE in all flow regimes

NASA Astrophysics Data System (ADS)

Yang, L. M.; Shu, C.; Yang, W. M.; Wu, J.

2018-04-01

High consumption of memory and computational effort is the major barrier to prevent the widespread use of the discrete velocity method (DVM) in the simulation of flows in all flow regimes. To overcome this drawback, an implicit DVM with a memory reduction technique for solving a steady discrete velocity Boltzmann equation (DVBE) is presented in this work. In the method, the distribution functions in the whole discrete velocity space do not need to be stored, and they are calculated from the macroscopic flow variables. As a result, its memory requirement is in the same order as the conventional Euler/Navier-Stokes solver. In the meantime, it is more efficient than the explicit DVM for the simulation of various flows. To make the method efficient for solving flow problems in all flow regimes, a prediction step is introduced to estimate the local equilibrium state of the DVBE. In the prediction step, the distribution function at the cell interface is calculated by the local solution of DVBE. For the flow simulation, when the cell size is less than the mean free path, the prediction step has almost no effect on the solution. However, when the cell size is much larger than the mean free path, the prediction step dominates the solution so as to provide reasonable results in such a flow regime. In addition, to further improve the computational efficiency of the developed scheme in the continuum flow regime, the implicit technique is also introduced into the prediction step. Numerical results showed that the proposed implicit scheme can provide reasonable results in all flow regimes and increase significantly the computational efficiency in the continuum flow regime as compared with the existing DVM solvers.
Piloted Simulation of a Model-Predictive Automated Recovery System

NASA Technical Reports Server (NTRS)

Liu, James (Yuan); Litt, Jonathan; Sowers, T. Shane; Owens, A. Karl; Guo, Ten-Huei

2014-01-01

This presentation describes a model-predictive automatic recovery system for aircraft on the verge of a loss-of-control situation. The system determines when it must intervene to prevent an imminent accident, resulting from a poor approach. It estimates the altitude loss that would result from a go-around maneuver at the current flight condition. If the loss is projected to violate a minimum altitude threshold, the maneuver is automatically triggered. The system deactivates to allow landing once several criteria are met. Piloted flight simulator evaluation showed the system to provide effective envelope protection during extremely unsafe landing attempts. The results demonstrate how flight and propulsion control can be integrated to recover control of the vehicle automatically and prevent a potential catastrophe.
Molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS.

PubMed

Cresswell, Alexander J; Wheatley, Richard J; Wilkinson, Richard D; Graham, Richard S

2016-10-20

Impurities from the CCS chain can greatly influence the physical properties of CO 2 . This has important design, safety and cost implications for the compression, transport and storage of CO 2 . There is an urgent need to understand and predict the properties of impure CO 2 to assist with CCS implementation. However, CCS presents demanding modelling requirements. A suitable model must both accurately and robustly predict CO 2 phase behaviour over a wide range of temperatures and pressures, and maintain that predictive power for CO 2 mixtures with numerous, mutually interacting chemical species. A promising technique to address this task is molecular simulation. It offers a molecular approach, with foundations in firmly established physical principles, along with the potential to predict the wide range of physical properties required for CCS. The quality of predictions from molecular simulation depends on accurate force-fields to describe the interactions between CO 2 and other molecules. Unfortunately, there is currently no universally applicable method to obtain force-fields suitable for molecular simulation. In this paper we present two methods of obtaining force-fields: the first being semi-empirical and the second using ab initio quantum-chemical calculations. In the first approach we optimise the impurity force-field against measurements of the phase and pressure-volume behaviour of CO 2 binary mixtures with N 2 , O 2 , Ar and H 2 . A gradient-free optimiser allows us to use the simulation itself as the underlying model. This leads to accurate and robust predictions under conditions relevant to CCS. In the second approach we use quantum-chemical calculations to produce ab initio evaluations of the interactions between CO 2 and relevant impurities, taking N 2 as an exemplar. We use a modest number of these calculations to train a machine-learning algorithm, known as a Gaussian process, to describe these data. The resulting model is then able to accurately predict a much broader set of ab initio force-field calculations at comparatively low numerical cost. Although our method is not yet ready to be implemented in a molecular simulation, we outline the necessary steps here. Such simulations have the potential to deliver first-principles simulation of the thermodynamic properties of impure CO 2 , without fitting to experimental data.
Measurement and simulation of deformation and stresses in steel casting

NASA Astrophysics Data System (ADS)

Galles, D.; Monroe, C. A.; Beckermann, C.

2012-07-01

Experiments are conducted to measure displacements and forces during casting of a steel bar in a sand mold. In some experiments the bar is allowed to contract freely, while in others the bar is manually strained using embedded rods connected to a frame. Solidification and cooling of the experimental castings are simulated using a commercial code, and good agreement between measured and predicted temperatures is obtained. The deformations and stresses in the experiments are simulated using an elasto-viscoplastic finite-element model. The high temperature mechanical properties are estimated from data available in the literature. The mush is modeled using porous metal plasticity theory, where the coherency and coalescence solid fraction are taken into account. Good agreement is obtained between measured and predicted displacements and forces. The results shed considerable light on the modeling of stresses in steel casting and help in developing more accurate models for predicting hot tears and casting distortions.
Simulation and Prediction of Groundwater Pollution from Planned Feed Additive Project in Nanning City Based on GMS Model

NASA Astrophysics Data System (ADS)

Liang, Yimin; Lan, Junkang; Wen, Zhixiong

2018-01-01

In order to predict the pollution of underground aquifers and rivers by the proposed project, Specialized hydrogeological investigation was carried out. After hydrogeological surveying and mapping, drilling, and groundwater level monitoring, the scope of the hydrogeological unit and the regional hydrogeological condition were found out. The permeability coefficients of the aquifers were also obtained by borehole water injection tests. In order to predict the impact on groundwater environment by the project, a GMS software was used in numerical simulation. The simulation results show that when unexpected sewage leakage accident happened, the pollutants will be gradually diluted by groundwater, and the diluted contaminants will slowly spread to southeast with groundwater flow, eventually they are discharged into Gantang River. However, the process of the pollutants discharging into the river is very long, the long-term dilution of the river water will keep Gantang River from being polluted.
Potential evapotranspiration and the likelihood of future drought

NASA Technical Reports Server (NTRS)

Rind, D.; Hansen, J.; Goldberg, R.; Rosenzweig, C.; Ruedy, R.

1990-01-01

The possibility that the greenhouse warming predicted by the GISS general-circulation model and other GCMs could lead to severe droughts is investigated by means of numerical simulations, with a focus on the role of potential evapotranspiration E(P). The relationships between precipitation (P), E(P), soil moisture, and vegetation changes in GCMs are discussed; the empirically derived Palmer drought-intensity index and a new supply-demand index (SDDI) based on changes in P - E(P) are described; and simulation results for the period 1960-2060 are presented in extensive tables, graphs, and computer-generated color maps. Simulations with both drought indices predict increasing drought frequency for the U.S., with effects already apparent in the 1990s and a 50-percent frequency of severe droughts by the 2050s. Analyses of arid periods during the Mesozoic and Cenozoic are shown to support the use of the SDDI in GCM drought prediction.
Computational Simulation of Thermal and Spattering Phenomena and Microstructure in Selective Laser Melting of Inconel 625

NASA Astrophysics Data System (ADS)

Özel, Tuğrul; Arısoy, Yiğit M.; Criales, Luis E.

Computational modelling of Laser Powder Bed Fusion (L-PBF) processes such as Selective laser Melting (SLM) can reveal information that is hard to obtain or unobtainable by in-situ experimental measurements. A 3D thermal field that is not visible by the thermal camera can be obtained by solving the 3D heat transfer problem. Furthermore, microstructural modelling can be used to predict the quality and mechanical properties of the product. In this paper, a nonlinear 3D Finite Element Method based computational code is developed to simulate the SLM process with different process parameters such as laser power and scan velocity. The code is further improved by utilizing an in-situ thermal camera recording to predict spattering which is in turn included as a stochastic heat loss. Then, thermal gradients extracted from the simulations applied to predict growth directions in the resulting microstructure.
Predicting translational deformity following opening-wedge osteotomy for lower limb realignment.

PubMed

Barksfield, Richard C; Monsell, Fergal P

2015-11-01

An opening-wedge osteotomy is well recognised for the management of limb deformity and requires an understanding of the principles of geometry. Translation at the osteotomy is needed when the osteotomy is performed away from the centre of rotation of angulation (CORA), but the amount of translation varies with the distance from the CORA. This translation enables proximal and distal axes on either side of the proposed osteotomy to realign. We have developed two experimental models to establish whether the amount of translation required (based on the translation deformity created) can be predicted based upon simple trigonometry. A predictive algorithm was derived where translational deformity was predicted as 2(tan α × d), where α represents 50 % of the desired angular correction, and d is the distance of the desired osteotomy site from the CORA. A simulated model was developed using TraumaCad online digital software suite (Brainlab AG, Germany). Osteotomies were simulated in the distal femur, proximal tibia and distal tibia for nine sets of lower limb scanograms at incremental distances from the CORA and the resulting translational deformity recorded. There was strong correlation between the distance of the osteotomy from the CORA and simulated translation deformity for distal femoral deformities (correlation coefficient 0.99, p < 0.0001), proximal tibial deformities (correlation coefficient 0.93-0.99, p < 0.0001) and distal tibial deformities (correlation coefficient 0.99, p < 0.0001). There was excellent agreement between the predictive algorithm and simulated translational deformity for all nine simulations (correlation coefficient 0.93-0.99, p < 0.0001). Translational deformity following corrective osteotomy for lower limb deformity can be anticipated and predicted based upon the angular correction and the distance between the planned osteotomy site and the CORA.
ULF waves at comets Halley and Giacobini-Zinner - Comparison with simulations

NASA Astrophysics Data System (ADS)

Le, G.; Russell, C. T.; Gary, S. P.; Smith, E. J.; Riedler, W.; Schwingenschuh, K.

1989-09-01

A comparison is made between observations and numerical simulations of magnetic fluctuations near the proton and water group ion cyclotron frequencies as a function of distance from the comets Halley and Giacobini-Zinner. The amplitude of waves due to different cyclotron resonant instabilities is monitored by examining the amplitude of waves near the gyrofrequency of the respective ions, measured in by the ICE spacecraft. The results are compared with a one-dimensional electromagnetic hybrid simulation of two-ion pickup based on the predictions of Gary et al. (1989). The observations are consistent with the prediction that amplitudes are dependent on the properties of the injected beams and the local injection rate.
Atomic bonding effects in annular dark field scanning transmission electron microscopy. II. Experiments

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

Odlyzko, Michael L.; Held, Jacob T.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu

2016-07-15

Quantitatively calibrated annular dark field scanning transmission electron microscopy (ADF-STEM) imaging experiments were compared to frozen phonon multislice simulations adapted to include chemical bonding effects. Having carefully matched simulation parameters to experimental conditions, a depth-dependent bonding effect was observed for high-angle ADF-STEM imaging of aluminum nitride. This result is explained by computational predictions, systematically examined in the preceding portion of this study, showing the propagation of the converged STEM beam to be highly sensitive to net interatomic charge transfer. Thus, although uncertainties in experimental conditions and simulation accuracy remain, the computationally predicted experimental bonding effect withstands the experimental testing reportedmore » here.« less
Modelling and model predictive control for a bicycle-rider system

NASA Astrophysics Data System (ADS)

Chu, T. D.; Chen, C. K.

2018-01-01

This study proposes a bicycle-rider control model based on model predictive control (MPC). First, a bicycle-rider model with leaning motion of the rider's upper body is developed. The initial simulation data of the bicycle rider are then used to identify the linear model of the system in state-space form for MPC design. Control characteristics of the proposed controller are assessed by simulating the roll-angle tracking control. In this riding task, the MPC uses steering and leaning torques as the control inputs to control the bicycle along a reference roll angle. The simulation results in different cases have demonstrated the applicability and performance of the MPC for bicycle-rider modelling.
Application of Exactly Linearized Error Transport Equations to AIAA CFD Prediction Workshops

NASA Technical Reports Server (NTRS)

Derlaga, Joseph M.; Park, Michael A.; Rallabhandi, Sriram

2017-01-01

The computational fluid dynamics (CFD) prediction workshops sponsored by the AIAA have created invaluable opportunities in which to discuss the predictive capabilities of CFD in areas in which it has struggled, e.g., cruise drag, high-lift, and sonic boom pre diction. While there are many factors that contribute to disagreement between simulated and experimental results, such as modeling or discretization error, quantifying the errors contained in a simulation is important for those who make decisions based on the computational results. The linearized error transport equations (ETE) combined with a truncation error estimate is a method to quantify one source of errors. The ETE are implemented with a complex-step method to provide an exact linearization with minimal source code modifications to CFD and multidisciplinary analysis methods. The equivalency of adjoint and linearized ETE functional error correction is demonstrated. Uniformly refined grids from a series of AIAA prediction workshops demonstrate the utility of ETE for multidisciplinary analysis with a connection between estimated discretization error and (resolved or under-resolved) flow features.
Noise Prediction of NASA SR2 Propeller in Transonic Conditions

NASA Astrophysics Data System (ADS)

Gennaro, Michele De; Caridi, Domenico; Nicola, Carlo De

2010-09-01

In this paper we propose a numerical approach for noise prediction of high-speed propellers for Turboprop applications. It is based on a RANS approach for aerodynamic simulation coupled with Ffowcs Williams-Hawkings (FW-H) Acoustic Analogy for propeller noise prediction. The test-case geometry adopted for this study is the 8-bladed NASA SR2 transonic cruise propeller, and simulated Sound Pressure Levels (SPL) have been compared with experimental data available from Wind Tunnel and Flight Tests for different microphone locations in a range of Mach numbers between 0.78 and 0.85 and rotational velocities between 7000 and 9000 rpm. Results show the ability of this approach to predict noise to within a few dB of experimental data. Moreover corrections are provided to be applied to acoustic numerical results in order for them to be compared with Wind Tunnel and Flight Test experimental data, as well computational grid requirements and guidelines in order to perform complete aerodynamic and aeroacoustic calculations with highly competitive computational cost.
Predicting playing frequencies for clarinets: A comparison between numerical simulations and simplified analytical formulas.

PubMed

Coyle, Whitney L; Guillemain, Philippe; Kergomard, Jean; Dalmont, Jean-Pierre

2015-11-01

When designing a wind instrument such as a clarinet, it can be useful to be able to predict the playing frequencies. This paper presents an analytical method to deduce these playing frequencies using the input impedance curve. Specifically there are two control parameters that have a significant influence on the playing frequency, the blowing pressure and reed opening. Four effects are known to alter the playing frequency and are examined separately: the flow rate due to the reed motion, the reed dynamics, the inharmonicity of the resonator, and the temperature gradient within the clarinet. The resulting playing frequencies for the first register of a particular professional level clarinet are found using the analytical formulas presented in this paper. The analytical predictions are then compared to numerically simulated results to validate the prediction accuracy. The main conclusion is that in general the playing frequency decreases above the oscillation threshold because of inharmonicity, then increases above the beating reed regime threshold because of the decrease of the flow rate effect.
Detached Eddy Simulations of Hypersonic Transition

NASA Technical Reports Server (NTRS)

Yoon, S.; Barnhardt, M.; Candler, G.

2010-01-01

This slide presentation reviews the use of Detached Eddy Simulation (DES) of hypersonic transistion. The objective of the study was to investigate the feasibility of using CFD in general, DES in particular, for prediction of roughness-induced boundary layer transition to turbulence and the resulting increase in heat transfer.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Xing, Y; Macq, B; Bondar, L

Purpose: To quantify the accuracy in predicting the Bragg peak position using simulated in-room measurements of prompt gamma (PG) emissions for realistic treatment error scenarios that combine several sources of errors. Methods: Prompt gamma measurements by a knife-edge slit camera were simulated using an experimentally validated analytical simulation tool. Simulations were performed, for 143 treatment error scenarios, on an anthropomorphic phantom and a pencil beam scanning plan for nasal cavity. Three types of errors were considered: translation along each axis, rotation around each axis, and CT-calibration errors with magnitude ranging respectively, between −3 and 3 mm, −5 and 5 degrees,more » and between −5 and +5%. We investigated the correlation between the Bragg peak (BP) shift and the horizontal shift of PG profiles. The shifts were calculated between the planned (reference) position and the position by the error scenario. The prediction error for one spot was calculated as the absolute difference between the PG profile shift and the BP shift. Results: The PG shift was significantly and strongly correlated with the BP shift for 92% of the cases (p<0.0001, Pearson correlation coefficient R>0.8). Moderate but significant correlations were obtained for all cases that considered only CT-calibration errors and for 1 case that combined translation and CT-errors (p<0.0001, R ranged between 0.61 and 0.8). The average prediction errors for the simulated scenarios ranged between 0.08±0.07 and 1.67±1.3 mm (grand mean 0.66±0.76 mm). The prediction error was moderately correlated with the value of the BP shift (p=0, R=0.64). For the simulated scenarios the average BP shift ranged between −8±6.5 mm and 3±1.1 mm. Scenarios that considered combinations of the largest treatment errors were associated with large BP shifts. Conclusion: Simulations of in-room measurements demonstrate that prompt gamma profiles provide reliable estimation of the Bragg peak position for complex error scenarios. Yafei Xing and Luiza Bondar are funded by BEWARE grants from the Walloon Region. The work presents simulations results for a prompt gamma camera prototype developed by IBA.« less
Transfer of skills on LapSim virtual reality laparoscopic simulator into the operating room in urology.

PubMed

Alwaal, Amjad; Al-Qaoud, Talal M; Haddad, Richard L; Alzahrani, Tarek M; Delisle, Josee; Anidjar, Maurice

2015-01-01

Assessing the predictive validity of the LapSim simulator within a urology residency program. Twelve urology residents at McGill University were enrolled in the study between June 2008 and December 2011. The residents had weekly training on the LapSim that consisted of 3 tasks (cutting, clip-applying, and lifting and grasping). They underwent monthly assessment of their LapSim performance using total time, tissue damage and path length among other parameters as surrogates for their economy of movement and respect for tissue. The last residents' LapSim performance was compared with their first performance of radical nephrectomy on anesthetized porcine models in their 4(th) year of training. Two independent urologic surgeons rated the resident performance on the porcine models, and kappa test with standardized weight function was used to assess for inter-observer bias. Nonparametric spearman correlation test was used to compare each rater's cumulative score with the cumulative score obtained on the porcine models in order to test the predictive validity of the LapSim simulator. The kappa results demonstrated acceptable agreement between the two observers among all domains of the rating scale of performance except for confidence of movement and efficiency. In addition, poor predictive validity of the LapSim simulator was demonstrated. Predictive validity was not demonstrated for the LapSim simulator in the context of a urology residency training program.

The impact of bathymetry input on flood simulations

NASA Astrophysics Data System (ADS)

Khanam, M.; Cohen, S.

2017-12-01

Flood prediction and mitigation systems are inevitable for improving public safety and community resilience all over the worldwide. Hydraulic simulations of flood events are becoming an increasingly efficient tool for studying and predicting flood events and susceptibility. A consistent limitation of hydraulic simulations of riverine dynamics is the lack of information about river bathymetry as most terrain data record water surface elevation. The impact of this limitation on the accuracy on hydraulic simulations of flood has not been well studies over a large range of flood magnitude and modeling frameworks. Advancing our understanding of this topic is timely given emerging national and global efforts for developing automated flood predictions systems (e.g. NOAA National Water Center). Here we study the response of flood simulation to the incorporation of different bathymetry and floodplain surveillance source. Different hydraulic models are compared, Mike-Flood, a 2D hydrodynamic model, and GSSHA, a hydrology/hydraulics model. We test a hypothesis that the impact of inclusion/exclusion of bathymetry data on hydraulic model results will vary in its magnitude as a function of river size. This will allow researcher and stake holders more accurate predictions of flood events providing useful information that will help local communities in a vulnerable flood zone to mitigate flood hazards. Also, it will help to evaluate the accuracy and efficiency of different modeling frameworks and gage their dependency on detailed bathymetry input data.
Comparison of LOPES measurements with CoREAS and REAS 3.11 simulations

NASA Astrophysics Data System (ADS)

Ludwig, M.; Apel, W. D.; Arteaga-Velázquez, J. C.; Bähren, L.; Bekk, K.; Bertaina, M.; Biermann, P. L.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Chiavassa, A.; Daumiller, K.; de Souza, V.; Di Pierro, F.; Doll, P.; Engel, R.; Falcke, H.; Fuchs, B.; Fuhrmann, D.; Gemmeke, H.; Grupen, C.; Haug, M.; Haungs, A.; Heck, D.; Hörandel, J. R.; Horneffer, A.; Huber, D.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Krömer, O.; Kuijpers, J.; Link, K.; Łuczak, P.; Mathes, H. J.; Melissas, M.; Morello, C.; Oehlschläger, J.; Palmieri, N.; Pierog, T.; Rautenberg, J.; Rebel, H.; Roth, M.; Rühle, C.; Saftoiu, A.; Schieler, H.; Schmidt, A.; Schröder, F. G.; Sima, O.; Toma, G.; Trinchero, G. C.; Weindl, A.; Wochele, J.; Zabierowski, J.; Zensus, J. A.

2013-05-01

In the previous years, LOPES emerged as a very successful experiment measuring the radio emission from air showers in the MHz frequency range. In parallel, the theoretical description of radio emission was developed further and REAS became a widely used simulation Monte Carlo code. REAS 3 as well as CoREAS are based on the endpoint formalism, i.e. they calculate the emission of the air-shower without assuming specific emission mechanisms. While REAS 3 is based on histograms derived from CORSIKA simulations, CoREAS is directly implemented into CORSIKA without loss of information due to histogramming of the particle distributions. In contrast to the earlier versions of REAS, the newest version REAS 3.11 and CoREAS take into account a realistic atmospheric refractive index. To improve the understanding of the emission processes and judge the quality of the simulations, we compare their predictions with high-quality events measured by LOPES. We present results concerning the lateral distribution measured with 30 east-west aligned LOPES antennas. Only the simulation codes including the refractive index (REAS 3.11 and CoREAS) are able to reproduce the slope of measured lateral distributions, but REAS 3.0 predicts too steep lateral distributions, and does not predict rising lateral distributions as seen in a few LOPES events. Moreover, REAS 3.11 predicts an absolute amplitude compatible with the LOPES measurements.
Storm Surge Modeling of Typhoon Haiyan at the Naval Oceanographic Office Using Delft3D

NASA Astrophysics Data System (ADS)

Gilligan, M. J.; Lovering, J. L.

2016-02-01

The Naval Oceanographic Office provides estimates of the rise in sea level along the coast due to storm surge associated with tropical cyclones, typhoons, and hurricanes. Storm surge modeling and prediction helps the US Navy by providing a threat assessment tool to help protect Navy assets and provide support for humanitarian assistance/disaster relief efforts. Recent advancements in our modeling capabilities include the use of the Delft3D modeling suite as part of a Naval Research Laboratory (NRL) developed Coastal Surge Inundation Prediction System (CSIPS). Model simulations were performed on Typhoon Haiyan, which made landfall in the Philippines in November 2013. Comparisons of model simulations using forecast and hindcast track data highlight the importance of accurate storm track information for storm surge predictions. Model runs using the forecast track prediction and hindcast track information give maximum storm surge elevations of 4 meters and 6.1 meters, respectively. Model results for the hindcast simulation were compared with data published by the JSCE-PICE Joint survey for locations in San Pedro Bay (SPB) and on the Eastern Samar Peninsula (ESP). In SPB, where wind-induced set-up predominates, the model run using the forecast track predicted surge within 2 meters in 38% of survey locations and within 3 meters in 59% of the locations. When the hindcast track was used, the model predicted within 2 meters in 77% of the locations and within 3 meters in 95% of the locations. The model was unable to predict the high surge reported along the ESP produced by infragravity wave-induced set-up, which is not simulated in the model. Additional modeling capabilities incorporating infragravity waves are required to predict storm surge accurately along open coasts with steep bathymetric slopes, such as those seen in island arcs.
Efficiency of using first-generation information during second-generation selection: results of computer simulation.

Treesearch

T.Z. Ye; K.J.S. Jayawickrama; G.R. Johnson

2004-01-01

BLUP (Best linear unbiased prediction) method has been widely used in forest tree improvement programs. Since one of the properties of BLUP is that related individuals contribute to the predictions of each other, it seems logical that integrating data from all generations and from all populations would improve both the precision and accuracy in predicting genetic...
In silico investigation of blast-induced intracranial fluid cavitation as it potentially leads to traumatic brain injury

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

Haniff, S.; Taylor, P. A.

In this paper, we conducted computational macroscale simulations predicting blast-induced intracranial fluid cavitation possibly leading to brain injury. To further understanding of this problem, we developed microscale models investigating the effects of blast-induced cavitation bubble collapse within white matter axonal fiber bundles of the brain. We model fiber tracks of myelinated axons whose diameters are statistically representative of white matter. Nodes of Ranvier are modeled as unmyelinated sections of axon. Extracellular matrix envelops the axon fiber bundle, and gray matter is placed adjacent to the bundle. Cavitation bubbles are initially placed assuming an intracranial wave has already produced them. Pressuremore » pulses, of varied strengths, are applied to the upper boundary of the gray matter and propagate through the model, inducing bubble collapse. Simulations, conducted using the shock wave physics code CTH, predict an increase in pressure and von Mises stress in axons downstream of the bubbles after collapse. This appears to be the result of hydrodynamic jetting produced during bubble collapse. Interestingly, results predict axon cores suffer significantly lower shear stresses from proximal bubble collapse than does their myelin sheathing. Finally, simulations also predict damage to myelin sheathing, which, if true, degrades axonal electrical transmissibility and general health of the white matter structures in the brain.« less
In silico investigation of blast-induced intracranial fluid cavitation as it potentially leads to traumatic brain injury

DOE PAGES

Haniff, S.; Taylor, P. A.

2017-10-17

In this paper, we conducted computational macroscale simulations predicting blast-induced intracranial fluid cavitation possibly leading to brain injury. To further understanding of this problem, we developed microscale models investigating the effects of blast-induced cavitation bubble collapse within white matter axonal fiber bundles of the brain. We model fiber tracks of myelinated axons whose diameters are statistically representative of white matter. Nodes of Ranvier are modeled as unmyelinated sections of axon. Extracellular matrix envelops the axon fiber bundle, and gray matter is placed adjacent to the bundle. Cavitation bubbles are initially placed assuming an intracranial wave has already produced them. Pressuremore » pulses, of varied strengths, are applied to the upper boundary of the gray matter and propagate through the model, inducing bubble collapse. Simulations, conducted using the shock wave physics code CTH, predict an increase in pressure and von Mises stress in axons downstream of the bubbles after collapse. This appears to be the result of hydrodynamic jetting produced during bubble collapse. Interestingly, results predict axon cores suffer significantly lower shear stresses from proximal bubble collapse than does their myelin sheathing. Finally, simulations also predict damage to myelin sheathing, which, if true, degrades axonal electrical transmissibility and general health of the white matter structures in the brain.« less
CFD code calibration and inlet-fairing effects on a 3D hypersonic powered-simulation model

NASA Technical Reports Server (NTRS)

Huebner, Lawrence D.; Tatum, Kenneth E.

1993-01-01

A three-dimensional (3D) computational study has been performed addressing issues related to the wind tunnel testing of a hypersonic powered-simulation model. The study consisted of three objectives. The first objective was to calibrate a state-of-the-art computational fluid dynamics (CFD) code in its ability to predict hypersonic powered-simulation flows by comparing CFD solutions with experimental surface pressure dam. Aftbody lower surface pressures were well predicted, but lower surface wing pressures were less accurately predicted. The second objective was to determine the 3D effects on the aftbody created by fairing over the inlet; this was accomplished by comparing the CFD solutions of two closed-inlet powered configurations with a flowing-inlet powered configuration. Although results at four freestream Mach numbers indicate that the exhaust plume tends to isolate the aftbody surface from most forebody flowfield differences, a smooth inlet fairing provides the least aftbody force and moment variation compared to a flowing inlet. The final objective was to predict and understand the 3D characteristics of exhaust plume development at selected points on a representative flight path. Results showed a dramatic effect of plume expansion onto the wings as the freestream Mach number and corresponding nozzle pressure ratio are increased.
CFD Code Calibration and Inlet-Fairing Effects On a 3D Hypersonic Powered-Simulation Model

NASA Technical Reports Server (NTRS)

Huebner, Lawrence D.; Tatum, Kenneth E.

1993-01-01

A three-dimensional (3D) computational study has been performed addressing issues related to the wind tunnel testing of a hypersonic powered-simulation model. The study consisted of three objectives. The first objective was to calibrate a state-of-the-art computational fluid dynamics (CFD) code in its ability to predict hypersonic powered-simulation flows by comparing CFD solutions with experimental surface pressure data. Aftbody lower surface pressures were well predicted, but lower surface wing pressures were less accurately predicted. The second objective was to determine the 3D effects on the aftbody created by fairing over the inlet; this was accomplished by comparing the CFD solutions of two closed-inlet powered configurations with a flowing- inlet powered configuration. Although results at four freestream Mach numbers indicate that the exhaust plume tends to isolate the aftbody surface from most forebody flow- field differences, a smooth inlet fairing provides the least aftbody force and moment variation compared to a flowing inlet. The final objective was to predict and understand the 3D characteristics of exhaust plume development at selected points on a representative flight path. Results showed a dramatic effect of plume expansion onto the wings as the freestream Mach number and corresponding nozzle pressure ratio are increased.
In silico investigation of blast-induced intracranial fluid cavitation as it potentially leads to traumatic brain injury

NASA Astrophysics Data System (ADS)

Haniff, S.; Taylor, P. A.

2017-11-01

We conducted computational macroscale simulations predicting blast-induced intracranial fluid cavitation possibly leading to brain injury. To further understanding of this problem, we developed microscale models investigating the effects of blast-induced cavitation bubble collapse within white matter axonal fiber bundles of the brain. We model fiber tracks of myelinated axons whose diameters are statistically representative of white matter. Nodes of Ranvier are modeled as unmyelinated sections of axon. Extracellular matrix envelops the axon fiber bundle, and gray matter is placed adjacent to the bundle. Cavitation bubbles are initially placed assuming an intracranial wave has already produced them. Pressure pulses, of varied strengths, are applied to the upper boundary of the gray matter and propagate through the model, inducing bubble collapse. Simulations, conducted using the shock wave physics code CTH, predict an increase in pressure and von Mises stress in axons downstream of the bubbles after collapse. This appears to be the result of hydrodynamic jetting produced during bubble collapse. Interestingly, results predict axon cores suffer significantly lower shear stresses from proximal bubble collapse than does their myelin sheathing. Simulations also predict damage to myelin sheathing, which, if true, degrades axonal electrical transmissibility and general health of the white matter structures in the brain.
Prediction and Measurement of Temperature Rise Induced by High Intensity Focused Ultrasound in a Tissue-Mimicking Phantom

NASA Astrophysics Data System (ADS)

Lee, Kang Il

2018-06-01

The present study aims to predict the temperature rise induced by high intensity focused ultrasound (HIFU) in soft tissues to assess tissue damage during HIFU thermal therapies. With the help of a MATLAB-based software package developed for HIFU simulation, the HIFU field was simulated by solving the axisymmetric Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation from the frequency-domain perspective, and the HIFU-induced temperature rise in a tissue-mimicking phantom was simulated by solving Pennes' bioheat transfer (BHT) equation. In order to verify the simulation results, we performed in-vitro heating experiments on a tissue-mimicking phantom by using a 1.1-MHz, single-element, spherically focused HIFU transducer. The temperature rise near the focal spot obtained from the HIFU simulator was in good agreement with that from the in-vitro experiments. This confirms that the HIFU simulator based on the KZK and the BHT equations captures the HIFU-induced temperature rise in soft tissues well enough to make it suitable for HIFU treatment planning.
Reliability of analog quantum simulation

DOE PAGES

Sarovar, Mohan; Zhang, Jun; Zeng, Lishan

2017-01-03

Analog quantum simulators (AQS) will likely be the first nontrivial application of quantum technology for predictive simulation. However, there remain questions regarding the degree of confidence that can be placed in the results of AQS since they do not naturally incorporate error correction. Specifically, how do we know whether an analog simulation of a quantum model will produce predictions that agree with the ideal model in the presence of inevitable imperfections? At the same time there is a widely held expectation that certain quantum simulation questions will be robust to errors and perturbations in the underlying hardware. Resolving these twomore » points of view is a critical step in making the most of this promising technology. In this paper we formalize the notion of AQS reliability by determining sensitivity of AQS outputs to underlying parameters, and formulate conditions for robust simulation. Our approach naturally reveals the importance of model symmetries in dictating the robust properties. Finally, to demonstrate the approach, we characterize the robust features of a variety of quantum many-body models.« less
Deployment Simulation Methods for Ultra-Lightweight Inflatable Structures

NASA Technical Reports Server (NTRS)

Wang, John T.; Johnson, Arthur R.

2003-01-01

Two dynamic inflation simulation methods are employed for modeling the deployment of folded thin-membrane tubes. The simulations are necessary because ground tests include gravity effects and may poorly represent deployment in space. The two simulation methods are referred to as the Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method. They are available in the LS-DYNA nonlinear dynamic finite element code. Both methods are suitable for modeling the interactions between the inflation gas and the thin-membrane tube structures. The CV method only considers the pressure induced by the inflation gas in the simulation, while the ALE method models the actual flow of the inflation gas. Thus, the transient fluid properties at any location within the tube can be predicted by the ALE method. Deployment simulations of three packaged tube models; namely coiled, Z-folded, and telescopically-folded configurations, are performed. Results predicted by both methods for the telescopically-folded configuration are correlated and computational efficiency issues are discussed.
MARS Science Laboratory Post-Landing Location Estimation Using Post2 Trajectory Simulation

NASA Technical Reports Server (NTRS)

Davis, J. L.; Shidner, Jeremy D.; Way, David W.

2013-01-01

The Mars Science Laboratory (MSL) Curiosity rover landed safely on Mars August 5th, 2012 at 10:32 PDT, Earth Received Time. Immediately following touchdown confirmation, best estimates of position were calculated to assist in determining official MSL locations during entry, descent and landing (EDL). Additionally, estimated balance mass impact locations were provided and used to assess how predicted locations compared to actual locations. For MSL, the Program to Optimize Simulated Trajectories II (POST2) was the primary trajectory simulation tool used to predict and assess EDL performance from cruise stage separation through rover touchdown and descent stage impact. This POST2 simulation was used during MSL operations for EDL trajectory analyses in support of maneuver decisions and imaging MSL during EDL. This paper presents the simulation methodology used and results of pre/post-landing MSL location estimates and associated imagery from Mars Reconnaissance Orbiter s (MRO) High Resolution Imaging Science Experiment (HiRISE) camera. To generate these estimates, the MSL POST2 simulation nominal and Monte Carlo data, flight telemetry from onboard navigation, relay orbiter positions from MRO and Mars Odyssey and HiRISE generated digital elevation models (DEM) were utilized. A comparison of predicted rover and balance mass location estimations against actual locations are also presented.
Simulation vs. Reality: A Comparison of In Silico Distance Predictions with DEER and FRET Measurements

PubMed Central

Klose, Daniel; Klare, Johann P.; Grohmann, Dina; Kay, Christopher W. M.; Werner, Finn; Steinhoff, Heinz-Jürgen

2012-01-01

Site specific incorporation of molecular probes such as fluorescent- and nitroxide spin-labels into biomolecules, and subsequent analysis by Förster resonance energy transfer (FRET) and double electron-electron resonance (DEER) can elucidate the distance and distance-changes between the probes. However, the probes have an intrinsic conformational flexibility due to the linker by which they are conjugated to the biomolecule. This property minimizes the influence of the label side chain on the structure of the target molecule, but complicates the direct correlation of the experimental inter-label distances with the macromolecular structure or changes thereof. Simulation methods that account for the conformational flexibility and orientation of the probe(s) can be helpful in overcoming this problem. We performed distance measurements using FRET and DEER and explored different simulation techniques to predict inter-label distances using the Rpo4/7 stalk module of the M. jannaschii RNA polymerase. This is a suitable model system because it is rigid and a high-resolution X-ray structure is available. The conformations of the fluorescent labels and nitroxide spin labels on Rpo4/7 were modeled using in vacuo molecular dynamics simulations (MD) and a stochastic Monte Carlo sampling approach. For the nitroxide probes we also performed MD simulations with explicit water and carried out a rotamer library analysis. Our results show that the Monte Carlo simulations are in better agreement with experiments than the MD simulations and the rotamer library approach results in plausible distance predictions. Because the latter is the least computationally demanding of the methods we have explored, and is readily available to many researchers, it prevails as the method of choice for the interpretation of DEER distance distributions. PMID:22761805
Using micro-simulation to investigate the safety impacts of transit design alternatives at signalized intersections.

PubMed

Li, Lu; Persaud, Bhagwant; Shalaby, Amer

2017-03-01

This study investigates the use of crash prediction models and micro-simulation to develop an effective surrogate safety assessment measure at the intersection level. With the use of these tools, hypothetical scenarios can be developed and explored to evaluate the safety impacts of design alternatives in a controlled environment, in which factors not directly associated with the design alternatives can be fixed. Micro-simulation models are developed, calibrated, and validated. Traffic conflicts in the micro-simulation models are estimated and linked with observed crash frequency, which greatly alleviates the lengthy time needed to collect sufficient crash data for evaluating alternatives, due to the rare and infrequent nature of crash events. A set of generalized linear models with negative binomial error structure is developed to correlate the simulated conflicts with the observed crash frequency in Toronto, Ontario, Canada. Crash prediction models are also developed for crashes of different impact types and for transit-involved crashes. The resulting statistical significance and the goodness-of-fit of the models suggest adequate predictive ability. Based on the established correlation between simulated conflicts and observed crashes, scenarios are developed in the micro-simulation models to investigate the safety effects of individual transit line elements by making hypothetical modifications to such elements and estimating changes in crash frequency from the resulting changes in conflicts. The findings imply that the existing transit signal priority schemes can have a negative effect on safety performance, and that the existing near-side stop positioning and streetcar transit type can be safer at their current state than if they were to be replaced by their respective counterparts. Copyright © 2017 Elsevier Ltd. All rights reserved.
How predictable is the timing of a summer ice-free Arctic?

NASA Astrophysics Data System (ADS)

Jahn, Alexandra; Kay, Jennifer E.; Holland, Marika M.; Hall, David M.

2016-09-01

Climate model simulations give a large range of over 100 years for predictions of when the Arctic could first become ice free in the summer, and many studies have attempted to narrow this uncertainty range. However, given the chaotic nature of the climate system, what amount of spread in the prediction of an ice-free summer Arctic is inevitable? Based on results from large ensemble simulations with the Community Earth System Model, we show that internal variability alone leads to a prediction uncertainty of about two decades, while scenario uncertainty between the strong (Representative Concentration Pathway (RCP) 8.5) and medium (RCP4.5) forcing scenarios adds at least another 5 years. Common metrics of the past and present mean sea ice state (such as ice extent, volume, and thickness) as well as global mean temperatures do not allow a reduction of the prediction uncertainty from internal variability.
Mechanical response of two polyimides through coarse-grained molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sudarkodi, V.; Sooraj, K.; Nair, Nisanth N.; Basu, Sumit; Parandekar, Priya V.; Sinha, Nishant K.; Prakash, Om; Tsotsis, Tom

2018-03-01

Coarse-grained molecular dynamics (MD) simulations allow us to predict the mechanical responses of polymers, starting merely with a description of their molecular architectures. It is interesting to ask whether, given two competing molecular architectures, coarse-grained MD simulations can predict the differences that can be expected in their mechanical responses. We have studied two crosslinked polyimides PMR15 and HFPE52—both used in high- temperature applications—to assess whether the subtle differences in their uniaxial stress-strain responses, revealed by experiments, can be reproduced by carefully coarse-grained MD models. The coarse graining procedure for PMR15 is outlined in this work, while the coarse grain forcefields for HFPE52 are borrowed from an earlier one (Pandiyan et al 2015 Macromol. Theory Simul. 24 513-20). We show that the stress-strain responses of both these polyimides are qualitatively reproduced, and important insights into their deformation and failure mechanisms are obtained. More importantly, the differences in the molecular architecture between the polyimides carry over to the differences in the stress-strain responses in a manner that parallels the experimental results. A critical assessment of the successes and shortcomings of predicting mechanical responses through coarse-grained MD simulations has been made.
Evaluation of stratospheric temperature simulation results by the global GRAPES model

NASA Astrophysics Data System (ADS)

Liu, Ningwei; Wang, Yangfeng; Ma, Xiaogang; Zhang, Yunhai

2017-12-01

Global final analysis (FNL) products and the general circulation spectral model (ECHAM) were used to evaluate the simulation of stratospheric temperature by the global assimilation and prediction system (GRAPES). Through a series of comparisons, it was shown that the temperature variations at 50 hPa simulated by GRAPES were significantly elevated in the southern hemisphere, whereas simulations by ECHAM and FNL varied little over time. The regional warming predicted by GRAPES seemed to be too distinct and uncontrolled to be reasonable. The temperature difference between GRAPES and FNL (GRAPES minus FNL) was small at the start time on the global scale. Over time, the positive values became larger in more locations, especially in parts of the southern hemisphere, where the warming predicted by GRAPES was dominant, with a maximal value larger than 24 K. To determine the reasons for the stratospheric warming, we considered the model initial conditions and ozone data to be possible factors; however, a comparison and sensitivity test indicated that the errors produced by GRAPES were not significantly related to either factor. Further research focusing on the impact of factors such as vapor, heating rate, and the temperature tendency on GRAPES simulations will be conducted.
Intraindividual Variability in Basic Reaction Time Predicts Middle-Aged and Older Pilots’ Flight Simulator Performance

PubMed Central

2013-01-01

Objectives. Intraindividual variability (IIV) is negatively associated with cognitive test performance and is positively associated with age and some neurological disorders. We aimed to extend these findings to a real-world task, flight simulator performance. We hypothesized that IIV predicts poorer initial flight performance and increased rate of decline in performance among middle-aged and older pilots. Method. Two-hundred and thirty-six pilots (40–69 years) completed annual assessments comprising a cognitive battery and two 75-min simulated flights in a flight simulator. Basic and complex IIV composite variables were created from measures of basic reaction time and shifting and divided attention tasks. Flight simulator performance was characterized by an overall summary score and scores on communication, emergencies, approach, and traffic avoidance components. Results. Although basic IIV did not predict rate of decline in flight performance, it had a negative association with initial performance for most flight measures. After taking into account processing speed, basic IIV explained an additional 8%–12% of the negative age effect on initial flight performance. Discussion. IIV plays an important role in real-world tasks and is another aspect of cognition that underlies age-related differences in cognitive performance. PMID:23052365
An Exercise Health Simulation Method Based on Integrated Human Thermophysiological Model

PubMed Central

Chen, Xiaohui; Yu, Liang; Yang, Kaixing

2017-01-01

Research of healthy exercise has garnered a keen research for the past few years. It is known that participation in a regular exercise program can help improve various aspects of cardiovascular function and reduce the risk of suffering from illness. But some exercise accidents like dehydration, exertional heatstroke, and even sudden death need to be brought to attention. If these exercise accidents can be analyzed and predicted before they happened, it will be beneficial to alleviate or avoid disease or mortality. To achieve this objective, an exercise health simulation approach is proposed, in which an integrated human thermophysiological model consisting of human thermal regulation model and a nonlinear heart rate regulation model is reported. The human thermoregulatory mechanism as well as the heart rate response mechanism during exercise can be simulated. On the basis of the simulated physiological indicators, a fuzzy finite state machine is constructed to obtain the possible health transition sequence and predict the exercise health status. The experiment results show that our integrated exercise thermophysiological model can numerically simulate the thermal and physiological processes of the human body during exercise and the predicted exercise health transition sequence from finite state machine can be used in healthcare. PMID:28702074

The non-linear power spectrum of the Lyman alpha forest

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

Arinyo-i-Prats, Andreu; Miralda-Escudé, Jordi; Viel, Matteo

2015-12-01

The Lyman alpha forest power spectrum has been measured on large scales by the BOSS survey in SDSS-III at z∼ 2.3, has been shown to agree well with linear theory predictions, and has provided the first measurement of Baryon Acoustic Oscillations at this redshift. However, the power at small scales, affected by non-linearities, has not been well examined so far. We present results from a variety of hydrodynamic simulations to predict the redshift space non-linear power spectrum of the Lyα transmission for several models, testing the dependence on resolution and box size. A new fitting formula is introduced to facilitate themore » comparison of our simulation results with observations and other simulations. The non-linear power spectrum has a generic shape determined by a transition scale from linear to non-linear anisotropy, and a Jeans scale below which the power drops rapidly. In addition, we predict the two linear bias factors of the Lyα forest and provide a better physical interpretation of their values and redshift evolution. The dependence of these bias factors and the non-linear power on the amplitude and slope of the primordial fluctuations power spectrum, the temperature-density relation of the intergalactic medium, and the mean Lyα transmission, as well as the redshift evolution, is investigated and discussed in detail. A preliminary comparison to the observations shows that the predicted redshift distortion parameter is in good agreement with the recent determination of Blomqvist et al., but the density bias factor is lower than observed. We make all our results publicly available in the form of tables of the non-linear power spectrum that is directly obtained from all our simulations, and parameters of our fitting formula.« less
Mining data from hemodynamic simulations for generating prediction and explanation models.

PubMed

Bosnić, Zoran; Vračar, Petar; Radović, Milos D; Devedžić, Goran; Filipović, Nenad D; Kononenko, Igor

2012-03-01

One of the most common causes of human death is stroke, which can be caused by carotid bifurcation stenosis. In our work, we aim at proposing a prototype of a medical expert system that could significantly aid medical experts to detect hemodynamic abnormalities (increased artery wall shear stress). Based on the acquired simulated data, we apply several methodologies for1) predicting magnitudes and locations of maximum wall shear stress in the artery, 2) estimating reliability of computed predictions, and 3) providing user-friendly explanation of the model's decision. The obtained results indicate that the evaluated methodologies can provide a useful tool for the given problem domain. © 2012 IEEE
A network of molecular switches controls the activation of the two-component response regulator NtrC

NASA Astrophysics Data System (ADS)

Vanatta, Dan K.; Shukla, Diwakar; Lawrenz, Morgan; Pande, Vijay S.

2015-06-01

Recent successes in simulating protein structure and folding dynamics have demonstrated the power of molecular dynamics to predict the long timescale behaviour of proteins. Here, we extend and improve these methods to predict molecular switches that characterize conformational change pathways between the active and inactive state of nitrogen regulatory protein C (NtrC). By employing unbiased Markov state model-based molecular dynamics simulations, we construct a dynamic picture of the activation pathways of this key bacterial signalling protein that is consistent with experimental observations and predicts new mutants that could be used for validation of the mechanism. Moreover, these results suggest a novel mechanistic paradigm for conformational switching.
Through-process modelling of texture and anisotropy in AA5182

NASA Astrophysics Data System (ADS)

Crumbach, M.; Neumann, L.; Goerdeler, M.; Aretz, H.; Gottstein, G.; Kopp, R.

2006-07-01

A through-process texture and anisotropy prediction for AA5182 sheet production from hot rolling through cold rolling and annealing is reported. Thermo-mechanical process data predicted by the finite element method (FEM) package T-Pack based on the software LARSTRAN were fed into a combination of physics based microstructure models for deformation texture (GIA), work hardening (3IVM), nucleation texture (ReNuc), and recrystallization texture (StaRT). The final simulated sheet texture was fed into a FEM simulation of cup drawing employing a new concept of interactively updated texture based yield locus predictions. The modelling results of texture development and anisotropy were compared to experimental data. The applicability to other alloys and processes is discussed.
Predicting receptor functionality of signaling lymphocyte activation molecule for measles virus hemagglutinin by docking simulation.

PubMed

Suzuki, Yoshiyuki

2017-05-01

Predicting susceptibility of various species to a virus assists assessment of risk of interspecies transmission. Evaluation of receptor functionality may be useful in screening for susceptibility. In this study, docking simulation was conducted for measles virus hemagglutinin (MV-H) and immunoglobulin-like variable domain of signaling lymphocyte activation molecule (SLAM-V). It was observed that the docking scores for MV-H and SLAM-V correlated with the activity of SLAM as an MV receptor. These results suggest that the receptor functionality may be predicted from the docking scores of virion surface proteins and cellular receptor molecules. © 2017 The Societies and John Wiley & Sons Australia, Ltd.
Hybrid Reynolds-Averaged/Large-Eddy Simulations of a Coaxial Supersonic Free-Jet Experiment

NASA Technical Reports Server (NTRS)

Baurle, Robert A.; Edwards, Jack R.

2010-01-01

Reynolds-averaged and hybrid Reynolds-averaged/large-eddy simulations have been applied to a supersonic coaxial jet flow experiment. The experiment was designed to study compressible mixing flow phenomenon under conditions that are representative of those encountered in scramjet combustors. The experiment utilized either helium or argon as the inner jet nozzle fluid, and the outer jet nozzle fluid consisted of laboratory air. The inner and outer nozzles were designed and operated to produce nearly pressure-matched Mach 1.8 flow conditions at the jet exit. The purpose of the computational effort was to assess the state-of-the-art for each modeling approach, and to use the hybrid Reynolds-averaged/large-eddy simulations to gather insight into the deficiencies of the Reynolds-averaged closure models. The Reynolds-averaged simulations displayed a strong sensitivity to choice of turbulent Schmidt number. The initial value chosen for this parameter resulted in an over-prediction of the mixing layer spreading rate for the helium case, but the opposite trend was observed when argon was used as the injectant. A larger turbulent Schmidt number greatly improved the comparison of the results with measurements for the helium simulations, but variations in the Schmidt number did not improve the argon comparisons. The hybrid Reynolds-averaged/large-eddy simulations also over-predicted the mixing layer spreading rate for the helium case, while under-predicting the rate of mixing when argon was used as the injectant. The primary reason conjectured for the discrepancy between the hybrid simulation results and the measurements centered around issues related to the transition from a Reynolds-averaged state to one with resolved turbulent content. Improvements to the inflow conditions were suggested as a remedy to this dilemma. Second-order turbulence statistics were also compared to their modeled Reynolds-averaged counterparts to evaluate the effectiveness of common turbulence closure assumptions.
Heterojunction Solid-State Devices for Millimeter-Wave Sources.

DTIC Science & Technology

1983-10-01

technology such as MBE and/or OK-CVD will be required. Our large-signal, numerical WATT device simulations are the first to predict from basic transport...results are due to an improved method for determining semiconductor material parameters. We use a theoretical Monte Carlo materials simulation ... simulations . These calculations have helped provide insight into velocity overshoot and ballistic transport phenomena. We find that ballistic or near
Visual performance modeling in the human operator simulator

NASA Technical Reports Server (NTRS)

Strieb, M. I.

1979-01-01

A brief description of the history of the development of the human operator simulator (HOS) model is presented. Features of the HOS micromodels that impact on the obtainment of visual performance data are discussed along with preliminary details on a HOS pilot model designed to predict the results of visual performance workload data obtained through oculometer studies on pilots in real and simulated approaches and landings.
Quiet Clean Short-haul Experimental Engine (QCSEE) under-the-wing engine simulation report

NASA Technical Reports Server (NTRS)

1977-01-01

Hybrid computer simulations of the under-the-wing engine were constructed to develop the dynamic design of the controls. The engine and control system includes a variable pitch fan and a digital electronic control. Simulation results for throttle bursts from 62 to 100 percent net thrust predict that the engine will accelerate 62 to 95 percent net thrust in one second.
Benchmarking hydrological model predictive capability for UK River flows and flood peaks.

NASA Astrophysics Data System (ADS)

Lane, Rosanna; Coxon, Gemma; Freer, Jim; Wagener, Thorsten

2017-04-01

Data and hydrological models are now available for national hydrological analyses. However, hydrological model performance varies between catchments, and lumped, conceptual models are not able to produce adequate simulations everywhere. This study aims to benchmark hydrological model performance for catchments across the United Kingdom within an uncertainty analysis framework. We have applied four hydrological models from the FUSE framework to 1128 catchments across the UK. These models are all lumped models and run at a daily timestep, but differ in the model structural architecture and process parameterisations, therefore producing different but equally plausible simulations. We apply FUSE over a 20 year period from 1988-2008, within a GLUE Monte Carlo uncertainty analyses framework. Model performance was evaluated for each catchment, model structure and parameter set using standard performance metrics. These were calculated both for the whole time series and to assess seasonal differences in model performance. The GLUE uncertainty analysis framework was then applied to produce simulated 5th and 95th percentile uncertainty bounds for the daily flow time-series and additionally the annual maximum prediction bounds for each catchment. The results show that the model performance varies significantly in space and time depending on catchment characteristics including climate, geology and human impact. We identify regions where models are systematically failing to produce good results, and present reasons why this could be the case. We also identify regions or catchment characteristics where one model performs better than others, and have explored what structural component or parameterisation enables certain models to produce better simulations in these catchments. Model predictive capability was assessed for each catchment, through looking at the ability of the models to produce discharge prediction bounds which successfully bound the observed discharge. These results improve our understanding of the predictive capability of simple conceptual hydrological models across the UK and help us to identify where further effort is needed to develop modelling approaches to better represent different catchment and climate typologies.
Predicting chaos in memristive oscillator via harmonic balance method.

PubMed

Wang, Xin; Li, Chuandong; Huang, Tingwen; Duan, Shukai

2012-12-01

This paper studies the possible chaotic behaviors in a memristive oscillator with cubic nonlinearities via harmonic balance method which is also called the method of describing function. This method was proposed to detect chaos in classical Chua's circuit. We first transform the considered memristive oscillator system into Lur'e model and present the prediction of the existence of chaotic behaviors. To ensure the prediction result is correct, the distortion index is also measured. Numerical simulations are presented to show the effectiveness of theoretical results.
New test of the dynamic theory of neutron diffraction by a moving grating

NASA Astrophysics Data System (ADS)

Zakharov, Maxim; Frank, Alexander; Kulin, German; Goryunov, Semyon

2018-04-01

Recently, multiwave dynamical theory of neutron diffraction by a moving grating was developed. The theory predicts that at a certain height of the grating profile a significant suppression of the zero-order diffraction may occur. The experiment to confirm predictions of this theory was performed. The resulting diffracted UCNs spectra were measured using time-of-flight Fourier diffractometer. The experimental data were compared with the results of numerical simulation and were found in a good agreement with theoretical predictions.
Hybrid Reynolds-Averaged/Large-Eddy Simulations of a Co-Axial Supersonic Free-Jet Experiment

NASA Technical Reports Server (NTRS)

Baurle, R. A.; Edwards, J. R.

2009-01-01

Reynolds-averaged and hybrid Reynolds-averaged/large-eddy simulations have been applied to a supersonic coaxial jet flow experiment. The experiment utilized either helium or argon as the inner jet nozzle fluid, and the outer jet nozzle fluid consisted of laboratory air. The inner and outer nozzles were designed and operated to produce nearly pressure-matched Mach 1.8 flow conditions at the jet exit. The purpose of the computational effort was to assess the state-of-the-art for each modeling approach, and to use the hybrid Reynolds-averaged/large-eddy simulations to gather insight into the deficiencies of the Reynolds-averaged closure models. The Reynolds-averaged simulations displayed a strong sensitivity to choice of turbulent Schmidt number. The baseline value chosen for this parameter resulted in an over-prediction of the mixing layer spreading rate for the helium case, but the opposite trend was noted when argon was used as the injectant. A larger turbulent Schmidt number greatly improved the comparison of the results with measurements for the helium simulations, but variations in the Schmidt number did not improve the argon comparisons. The hybrid simulation results showed the same trends as the baseline Reynolds-averaged predictions. The primary reason conjectured for the discrepancy between the hybrid simulation results and the measurements centered around issues related to the transition from a Reynolds-averaged state to one with resolved turbulent content. Improvements to the inflow conditions are suggested as a remedy to this dilemma. Comparisons between resolved second-order turbulence statistics and their modeled Reynolds-averaged counterparts were also performed.
CFD simulation of liquid-liquid dispersions in a stirred tank bioreactor

NASA Astrophysics Data System (ADS)

Gelves, R.

2013-10-01

In this paper simulations were developed in order to allow the examinations of drop sizes in liquid-liquid dispersions (oil-water) in a stirred tank bioreactor using CFD simulations (Computational Fluid Dynamics). The effects of turbulence, rotating flow, drop breakage were simulated by using the k-e, MRF (Multiple Reference Frame) and PBM (Population Balance Model), respectively. The numerical results from different operational conditions are compared with experimental data obtained from an endoscope technique and good agreement is achieved. Motivated by these simulated and experimental results CFD simulations are qualified as a very promising tool for predicting hydrodynamics and drop sizes especially useful for liquid-liquid applications which are characterized by the challenging problem of emulsion stability due to undesired drop sizes.
LES-ODT Simulations of Turbulent Reacting Shear Layers

NASA Astrophysics Data System (ADS)

Hoffie, Andreas; Echekki, Tarek

2012-11-01

Large-eddy simulations (LES) combined with the one-dimensional turbulence (ODT) simulations of a spatially developing turbulent reacting shear layer with heat release and high Reynolds numbers were conducted and compared to results from direct numerical simulations (DNS) of the same configuration. The LES-ODT approach is based on LES solutions for momentum on a coarse grid and solutions for momentum and reactive scalars on a fine ODT grid, which is embedded in the LES computational domain. The shear layer is simulated with a single-step, second-order reaction with an Arrhenius reaction rate. The transport equations are solved using a low Mach number approximation. The LES-ODT simulations yield reasonably accurate predictions of turbulence and passive/reactive scalars' statistics compared to DNS results.
A Trajectory Forecast Model as an Event Response Tool: Tracking an Anhydrous Ammonia Spill in Tampa Bay

NASA Astrophysics Data System (ADS)

Havens, H.; Luther, M. E.; Meyers, S. D.

2008-12-01

Response time is critical following a hazardous spill in a marine environment and rapid assessment of circulation patterns can mitigate the damage. Tampa Bay Physical Oceanographic Real-Time System (TB- PORTS) data are used to drive a numerical circulation model of the bay for the purpose of hazardous material spill response, monitoring of human health risks, and environmental protection and management. The model is capable of rapidly producing forecast simulations that, in the event of a human health or ecosystem threat, can alert authorities to areas in Tampa Bay with a high probability of being affected by the material. Responders to an anhydrous ammonia spill in November 2007 in Tampa Bay utilized the numerical model of circulation in the estuary to predict where the spill was likely to be transported. The model quickly generated a week-long simulation predicting how winds and currents might move the spill around the bay. The physical mechanisms transporting ammonium alternated from being tidally driven for the initial two days following the spill to a more classical two-layered circulation for the remainder of the simulation. Velocity profiles of Tampa Bay reveal a strong outward flowing current present at the time of the simulation which acted as a significant transport mechanism for ammonium within the bay. Probability distributions, calculated from the predicted model trajectories, guided sampling in the days after the spill resulting in the detection of a toxic Pseudo-nitzschia bloom that likely was initiated as a result of the anhydrous ammonia spill. The prediction system at present is only accessible to scientists in the Ocean Monitoring and Prediction Lab (OMPL) at the University of South Florida. The forecast simulations are compiled into an animation that is provided to end users at their request. In the future, decision makers will be allowed access to an online component of the coastal prediction system that can be used to manage response and mitigation efforts in order to reduce the risk from such disasters as a hazardous material spills or ship groundings.
Electrochemical carbon dioxide concentrator subsystem math model. [for manned space station

NASA Technical Reports Server (NTRS)

Marshall, R. D.; Carlson, J. N.; Schubert, F. H.

1974-01-01

A steady state computer simulation model has been developed to describe the performance of a total six man, self-contained electrochemical carbon dioxide concentrator subsystem built for the space station prototype. The math model combines expressions describing the performance of the electrochemical depolarized carbon dioxide concentrator cells and modules previously developed with expressions describing the performance of the other major CS-6 components. The model is capable of accurately predicting CS-6 performance over EDC operating ranges and the computer simulation results agree with experimental data obtained over the prediction range.
Evaluation of Airframe Noise Reduction Concepts via Simulations Using a Lattice Boltzmann Approach

NASA Technical Reports Server (NTRS)

Fares, Ehab; Casalino, Damiano; Khorrami, Mehdi R.

2015-01-01

Unsteady computations are presented for a high-fidelity, 18% scale, semi-span Gulfstream aircraft model in landing configuration, i.e. flap deflected at 39 degree and main landing gear deployed. The simulations employ the lattice Boltzmann solver PowerFLOW® to simultaneously capture the flow physics and acoustics in the near field. Sound propagation to the far field is obtained using a Ffowcs Williams and Hawkings acoustic analogy approach. In addition to the baseline geometry, which was presented previously, various noise reduction concepts for the flap and main landing gear are simulated. In particular, care is taken to fully resolve the complex geometrical details associated with these concepts in order to capture the resulting intricate local flow field thus enabling accurate prediction of their acoustic behavior. To determine aeroacoustic performance, the farfield noise predicted with the concepts applied is compared to high-fidelity simulations of the untreated baseline configurations. To assess the accuracy of the computed results, the aerodynamic and aeroacoustic impact of the noise reduction concepts is evaluated numerically and compared to experimental results for the same model. The trends and effectiveness of the simulated noise reduction concepts compare well with measured values and demonstrate that the computational approach is capable of capturing the primary effects of the acoustic treatment on a full aircraft model.
Effects of Humidity Swings on Adsorption Columns for Air Revitalization: Modeling and Experiments

NASA Technical Reports Server (NTRS)

LeVan, M. Douglas; Finn, John E.

1997-01-01

The goal of this research was to develop a dynamic model which can predict the effect of humidity swings on activated carbon adsorption beds used to remove trace contaminants from the atmosphere in spacecraft. Specifically, the model was to be incorporated into a computer simulation to predict contaminant concentrations exiting the bed as a function of time after a humidity swing occurs. Predicted breakthrough curves were to be compared to experimentally measured results. In all respects the research was successful. The two major aspects of this research were the mathematical model and the experiments. Experiments were conducted by Mr. Appel using a fixed-bed apparatus at NASA-Ames Research Center during the summers of 1994 and 1995 and during the first 8 months of 1996. Mr. Appel conducted most of his mathematical modeling work at the University of Virginia. The simulation code was used to predict breakthrough curves using adsorption equilibrium correlations developed previously by M. D. LeVan's research group at the University of Virginia. These predictions were compared with the experimental measurements, and this led to improvements in both the simulation code and the apparatus.
Stress and Strain State Analysis of Defective Pipeline Portion

NASA Astrophysics Data System (ADS)

Burkov, P. V.; Burkova, S. P.; Knaub, S. A.

2015-09-01

The paper presents computer simulation results of the pipeline having defects in a welded joint. Autodesk Inventor software is used for simulation of the stress and strain state of the pipeline. Places of the possible failure and stress concentrators are predicted on the defective portion of the pipeline.

Interpreting Predictions from the SAPRC07 Mechanism Based on Regional and Continental Simulations

EPA Science Inventory

The SAPRC07T mechanism is implemented and evaluated in the CMAQ air quality model. The implementation is described and tested with simulations over the United States for two periods. The evaluation compares results against observations for ozone and particulate matter as well as ...
A Prediction Method of Binding Free Energy of Protein and Ligand

NASA Astrophysics Data System (ADS)

Yang, Kun; Wang, Xicheng

2010-05-01

Predicting the binding free energy is an important problem in bimolecular simulation. Such prediction would be great benefit in understanding protein functions, and may be useful for computational prediction of ligand binding strengths, e.g., in discovering pharmaceutical drugs. Free energy perturbation (FEP)/thermodynamics integration (TI) is a classical method to explicitly predict free energy. However, this method need plenty of time to collect datum, and that attempts to deal with some simple systems and small changes of molecular structures. Another one for estimating ligand binding affinities is linear interaction energy (LIE) method. This method employs averages of interaction potential energy terms from molecular dynamics simulations or other thermal conformational sampling techniques. Incorporation of systematic deviations from electrostatic linear response, derived from free energy perturbation studies, into the absolute binding free energy expression significantly enhances the accuracy of the approach. However, it also is time-consuming work. In this paper, a new prediction method based on steered molecular dynamics (SMD) with direction optimization is developed to compute binding free energy. Jarzynski's equality is used to derive the PMF or free-energy. The results for two numerical examples are presented, showing that the method has good accuracy and efficiency. The novel method can also simulate whole binding proceeding and give some important structural information about development of new drugs.
Prediction of Burst Pressure in Multistage Tube Hydroforming of Aerospace Alloys.

PubMed

Saboori, M; Gholipour, J; Champliaud, H; Wanjara, P; Gakwaya, A; Savoie, J

2016-08-01

Bursting, an irreversible failure in tube hydroforming (THF), results mainly from the local plastic instabilities that occur when the biaxial stresses imparted during the process exceed the forming limit strains of the material. To predict the burst pressure, Oyan's and Brozzo's decoupled ductile fracture criteria (DFC) were implemented as user material models in a dynamic nonlinear commercial 3D finite-element (FE) software, ls-dyna. THF of a round to V-shape was selected as a generic representative of an aerospace component for the FE simulations and experimental trials. To validate the simulation results, THF experiments up to bursting were carried out using Inconel 718 (IN 718) tubes with a thickness of 0.9 mm to measure the internal pressures during the process. When comparing the experimental and simulation results, the burst pressure predicated based on Oyane's decoupled damage criterion was found to agree better with the measured data for IN 718 than Brozzo's fracture criterion.
IB-LBM study on cell sorting by pinched flow fractionation.

PubMed

Ma, Jingtao; Xu, Yuanqing; Tian, Fangbao; Tang, Xiaoying

2014-01-01

Separation of two categories of cells in pinched flow fractionation(PFF) device is simulated by employing IB-LBM. The separation performances at low Reynolds number (about 1) under different pinched segment widths, flow ratios, cell features, and distances between neighboring cells are studied and the results are compared with those predicted by the empirical formula. The simulation indicates that the diluent flow rate should approximate to or more than the flow rate of particle solution in order to get a relatively ideal separation performance. The discrepancy of outflow position between numerical simulation and the empirical prediction enlarges, when the cells become more flexible. Too short distance between two neighboring cells could lead to cell banding which would result in incomplete separation, and the relative position of two neighboring cells influences the banding of cells. The present study will probably provide some new applications of PFF, and make some suggestions on the design of PFF devices.
Simulations and experiments of aperiodic and multiplexed gratings in volume holographic imaging systems

PubMed Central

Luo, Yuan; Castro, Jose; Barton, Jennifer K.; Kostuk, Raymond K.; Barbastathis, George

2010-01-01

A new methodology describing the effects of aperiodic and multiplexed gratings in volume holographic imaging systems (VHIS) is presented. The aperiodic gratings are treated as an ensemble of localized planar gratings using coupled wave methods in conjunction with sequential and non-sequential ray-tracing techniques to accurately predict volumetric diffraction effects in VHIS. Our approach can be applied to aperiodic, multiplexed gratings and used to theoretically predict the performance of multiplexed volume holographic gratings within a volume hologram for VHIS. We present simulation and experimental results for the aperiodic and multiplexed imaging gratings formed in PQ-PMMA at 488nm and probed with a spherical wave at 633nm. Simulation results based on our approach that can be easily implemented in ray-tracing packages such as Zemax® are confirmed with experiments and show proof of consistency and usefulness of the proposed models. PMID:20940823
A weakly nonlinear theory for wave-vortex interactions in curved channel flow

NASA Technical Reports Server (NTRS)

Singer, Bart A.; Erlebacher, Gordon; Zang, Thomas A.

1992-01-01

A weakly nonlinear theory is developed to study the interaction of Tollmien-Schlichting (TS) waves and Dean vortices in curved channel flow. The predictions obtained from the theory agree well with results obtained from direct numerical simulations of curved channel flow, especially for low amplitude disturbances. Some discrepancies in the results of a previous theory with direct numerical simulations are resolved.
Role of Boundary Conditions in Monte Carlo Simulation of MEMS Devices

NASA Technical Reports Server (NTRS)

Nance, Robert P.; Hash, David B.; Hassan, H. A.

1997-01-01

A study is made of the issues surrounding prediction of microchannel flows using the direct simulation Monte Carlo method. This investigation includes the introduction and use of new inflow and outflow boundary conditions suitable for subsonic flows. A series of test simulations for a moderate-size microchannel indicates that a high degree of grid under-resolution in the streamwise direction may be tolerated without loss of accuracy. In addition, the results demonstrate the importance of physically correct boundary conditions, as well as possibilities for reducing the time associated with the transient phase of a simulation. These results imply that simulations of longer ducts may be more feasible than previously envisioned.
Simulation of wave interactions with MHD

NASA Astrophysics Data System (ADS)

Batchelor, D.; Alba, C.; Bateman, G.; Bernholdt, D.; Berry, L.; Bonoli, P.; Bramley, R.; Breslau, J.; Chance, M.; Chen, J.; Choi, M.; Elwasif, W.; Fu, G.; Harvey, R.; Jaeger, E.; Jardin, S.; Jenkins, T.; Keyes, D.; Klasky, S.; Kruger, S.; Ku, L.; Lynch, V.; McCune, D.; Ramos, J.; Schissel, D.; Schnack, D.; Wright, J.

2008-07-01

The broad scientific objectives of the SWIM (Simulation 01 Wave Interaction with MHD) project are twofold: (1) improve our understanding of interactions that both radio frequency (RF) wave and particle sources have on extended-MHD phenomena, and to substantially improve our capability for predicting and optimizing the performance of burning plasmas in devices such as ITER: and (2) develop an integrated computational system for treating multiphysics phenomena with the required flexibility and extensibility to serve as a prototype for the Fusion Simulation Project. The Integrated Plasma Simulator (IPS) has been implemented. Presented here are initial physics results on RP effects on MHD instabilities in tokamaks as well as simulation results for tokamak discharge evolution using the IPS.
Contributions of the stochastic shape wake model to predictions of aerodynamic loads and power under single wake conditions

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

Doubrawa, P.; Barthelmie, R. J.; Wang, H.

The contribution of wake meandering and shape asymmetry to load and power estimates is quantified by comparing aeroelastic simulations initialized with different inflow conditions: an axisymmetric base wake, an unsteady stochastic shape wake, and a large-eddy simulation with rotating actuator-line turbine representation. Time series of blade-root and tower base bending moments are analyzed. We find that meandering has a large contribution to the fluctuation of the loads. Moreover, considering the wake edge intermittence via the stochastic shape model improves the simulation of load and power fluctuations and of the fatigue damage equivalent loads. Furthermore, these results indicate that the stochasticmore » shape wake simulator is a valuable addition to simplified wake models when seeking to obtain higher-fidelity computationally inexpensive predictions of loads and power.« less
Contributions of the stochastic shape wake model to predictions of aerodynamic loads and power under single wake conditions

DOE PAGES

Doubrawa, P.; Barthelmie, R. J.; Wang, H.; ...

2016-10-03

The contribution of wake meandering and shape asymmetry to load and power estimates is quantified by comparing aeroelastic simulations initialized with different inflow conditions: an axisymmetric base wake, an unsteady stochastic shape wake, and a large-eddy simulation with rotating actuator-line turbine representation. Time series of blade-root and tower base bending moments are analyzed. We find that meandering has a large contribution to the fluctuation of the loads. Moreover, considering the wake edge intermittence via the stochastic shape model improves the simulation of load and power fluctuations and of the fatigue damage equivalent loads. Furthermore, these results indicate that the stochasticmore » shape wake simulator is a valuable addition to simplified wake models when seeking to obtain higher-fidelity computationally inexpensive predictions of loads and power.« less
The Use of Particle/Substrate Material Models in Simulation of Cold-Gas Dynamic-Spray Process

NASA Astrophysics Data System (ADS)

Rahmati, Saeed; Ghaei, Abbas

2014-02-01

Cold spray is a coating deposition method in which the solid particles are accelerated to the substrate using a low temperature supersonic gas flow. Many numerical studies have been carried out in the literature in order to study this process in more depth. Despite the inability of Johnson-Cook plasticity model in prediction of material behavior at high strain rates, it is the model that has been frequently used in simulation of cold spray. Therefore, this research was devoted to compare the performance of different material models in the simulation of cold spray process. Six different material models, appropriate for high strain-rate plasticity, were employed in finite element simulation of cold spray process for copper. The results showed that the material model had a considerable effect on the predicted deformed shapes.
Coupled in silico platform: Computational fluid dynamics (CFD) and physiologically-based pharmacokinetic (PBPK) modelling.

PubMed

Vulović, Aleksandra; Šušteršič, Tijana; Cvijić, Sandra; Ibrić, Svetlana; Filipović, Nenad

2018-02-15

One of the critical components of the respiratory drug delivery is the manner in which the inhaled aerosol is deposited in respiratory tract compartments. Depending on formulation properties, device characteristics and breathing pattern, only a certain fraction of the dose will reach the target site in the lungs, while the rest of the drug will deposit in the inhalation device or in the mouth-throat region. The aim of this study was to link the Computational fluid dynamics (CFD) with physiologically-based pharmacokinetic (PBPK) modelling in order to predict aerolisolization of different dry powder formulations, and estimate concomitant in vivo deposition and absorption of amiloride hydrochloride. Drug physicochemical properties were experimentally determined and used as inputs for the CFD simulations of particle flow in the generated 3D geometric model of Aerolizer® dry powder inhaler (DPI). CFD simulations were used to simulate air flow through Aerolizer® inhaler and Discrete Phase Method (DPM) was used to simulate aerosol particles deposition within the fluid domain. The simulated values for the percent emitted dose were comparable to the values obtained using Andersen cascade impactor (ACI). However, CFD predictions indicated that aerosolized DPI have smaller particle size and narrower size distribution than assumed based on ACI measurements. Comparison with the literature in vivo data revealed that the constructed drug-specific PBPK model was able to capture amiloride absorption pattern following oral and inhalation administration. The PBPK simulation results, based on the CFD generated particle distribution data as input, illustrated the influence of formulation properties on the expected drug plasma concentration profiles. The model also predicted the influence of potential changes in physiological parameters on the extent of inhaled amiloride absorption. Overall, this study demonstrated the potential of the combined CFD-PBPK approach to model inhaled drug bioperformance, and suggested that CFD generated results might serve as input for the prediction of drug deposition pattern in vivo. Copyright © 2017 Elsevier B.V. All rights reserved.
Prognostic Prediction of Tracer Dispersion for the Diablo Canyon Experiments on August 31, September 2, and September 4, 1986

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

Molenkamp, C.R.

1999-11-29

COAMPS/LODI simulations of the tracer experiments at Diablo Canyon on August 31, September 2, and September 4, 1986 had mixed results. Simulated tracer concentrations on August 31 differed significantly from the measured concentrations. The model transported SF{sub 6} too far south and did not predict transport of SF{sub 6} north along highway 101 or into See Canyon. Early in the day the model rapidly transported SF{sub 6} away from the release point while observations suggested the tracer stayed close to Diablo Canyon for 1-2 hours. For September 2, simulations agreed very well with the measurements. The model accurately predicted themore » change of wind direction from north northwest to east northeast at the release point. It also predicted the advection of tracer over Mot-r-0 Bay and through the Los Osos Valley toward San Luis Obispo in excellent agreement with the observations. On September 4, the calculated transport of SF{sub 6} from Diablo Canyon had defects similar to those on August 31, a trajectory too far south and limited intrusion of tracer north along highway 101. Conversely, simulations of the Freon release from Los Osos Cemetery on September 4 corresponded well with observations. Since the simulations used only global meteorological data and no local winds for input, even the limited success of COAMPS/LODI is a favorable result. COAMPS's inability to generate southerly winds through the highway 101 corridor on August 31 and September 4 is a symptom of its underestimate of the sea breeze. The weak sea breeze correlates with a small diurnal range of air temperature possibly associated with underestimates of surface solar heating and/or overestimates of surface wetness. Improvement of COAMPS/LODI simulations requires development of new data assimilation techniques to use the local surface and low altitude wind and temperature measurements. Also, quantitative methods are needed to assess the accuracy of the models.« less
Energy broadening in electron beams: A comparison of existing theories and Monte Carlo simulation

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

Jansen, G.H.; Groves, T.R.; Stickel, W.

1985-01-01

Different theories on the Boersch effect are applied to a simple beam geometry with one crossover in drift space.The results are compared with each other, with Monte Carlo simulations, and with the experiment. The most complete and accurate theory is given by van Leeuwen and Jansen. This theory predicts energy spreads within 10% of the Monte Carlo results for operating conditions usually given in systems with thermionic emission sources. No comprehensive theory, however, of energy broadening in electron guns has yet been presented. Nevertheless, the theory of van Leeuwen and Jansen was found to predict the experimental values by trendmore » and within a factor of 2.« less
Kinetic theory-based numerical modeling and analysis of bi-disperse segregated mixture fluidized bed

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

Konan, N. A.; Huckaby, E. D.

We discuss a series of continuum Euler-Euler simulations of an initially mixed bi-disperse fluidized bed which segregates under certain operating conditions. The simulations use the multi-phase kinetic theory-based description of the momentum and energy exchanges between the phases by Simonin’s Group [see e.g. Gourdel, Simonin and Brunier (1999). Proceedings of 6th International Conference on Circulating Fluidized Beds, Germany, pp. 205-210]. The discussion and analysis of the results focus on the fluid-particle momentum exchange (i.e. drag). Simulations using mono- and poly-disperse fluid-particle drag correlations are analyzed for the Geldart D-type size bi-disperse gas-solid experiments performed by Goldschmidt et al. [Powder Tech.,more » pp. 135-159 (2003)]. The poly-disperse gas-particle drag correlations account for the local particle size distribution by using an effective mixture diameter when calculating the Reynolds number and then correcting the resulting force coefficient. Simulation results show very good predictions of the segregation index for bidisperse beds with the mono-disperse drag correlations contrary to the poly-disperse drag correlations for which the segregation rate is systematically under-predicted. The statistical analysis of the results shows a clear separation in the distribution of the gas-particle mean relaxation times of the small and large particles with simulations using the mono-disperse drag. In contrast, the poly-disperse drag simulations have a significant overlap and also a smaller difference in the mean particle relaxation times. This results in the small and large particles in the bed to respond to the gas similarly without enough relative time lag. The results suggest that the difference in the particle response time induce flow dynamics favorable to a force imbalance which results in the segregation.« less
Kinetic theory-based numerical modeling and analysis of bi-disperse segregated mixture fluidized bed

DOE PAGES

Konan, N. A.; Huckaby, E. D.

2017-06-21

We discuss a series of continuum Euler-Euler simulations of an initially mixed bi-disperse fluidized bed which segregates under certain operating conditions. The simulations use the multi-phase kinetic theory-based description of the momentum and energy exchanges between the phases by Simonin’s Group [see e.g. Gourdel, Simonin and Brunier (1999). Proceedings of 6th International Conference on Circulating Fluidized Beds, Germany, pp. 205-210]. The discussion and analysis of the results focus on the fluid-particle momentum exchange (i.e. drag). Simulations using mono- and poly-disperse fluid-particle drag correlations are analyzed for the Geldart D-type size bi-disperse gas-solid experiments performed by Goldschmidt et al. [Powder Tech.,more » pp. 135-159 (2003)]. The poly-disperse gas-particle drag correlations account for the local particle size distribution by using an effective mixture diameter when calculating the Reynolds number and then correcting the resulting force coefficient. Simulation results show very good predictions of the segregation index for bidisperse beds with the mono-disperse drag correlations contrary to the poly-disperse drag correlations for which the segregation rate is systematically under-predicted. The statistical analysis of the results shows a clear separation in the distribution of the gas-particle mean relaxation times of the small and large particles with simulations using the mono-disperse drag. In contrast, the poly-disperse drag simulations have a significant overlap and also a smaller difference in the mean particle relaxation times. This results in the small and large particles in the bed to respond to the gas similarly without enough relative time lag. The results suggest that the difference in the particle response time induce flow dynamics favorable to a force imbalance which results in the segregation.« less
Prediction of Forming Limit Diagram for Seamed Tube Hydroforming Based on Thickness Gradient Criterion

NASA Astrophysics Data System (ADS)

Chen, Xianfeng; Lin, Zhongqin; Yu, Zhongqi; Chen, Xinping; Li, Shuhui

2011-08-01

This study establishes the forming limit diagram (FLD) for QSTE340 seamed tube hydroforming by finite element method (FEM) simulation. FLD is commonly obtained from experiment, theoretical calculation and FEM simulation. But for tube hydroforming, both of the experimental and theoretical means are restricted in the application due to the equipment costs and the lack of authoritative theoretical knowledge. In this paper, a novel approach of predicting forming limit using thickness gradient criterion (TGC) is presented for seamed tube hydroforming. Firstly, tube bulge tests and uniaxial tensile tests are performed to obtain the stress-strain curve for tube three parts. Then one FE model for a classical tube free hydroforming and another FE model for a novel experimental apparatus by applying the lateral compression force and the internal pressure are constructed. After that, the forming limit strain is calculated based on TGC in the FEM simulation. Good agreement between the simulation and experimental results is indicated. By combining the TGC and FEM, an alternative way of predicting forming limit with enough accuracy and convenience is provided.
Evaluation of decadal hindcasts by application of a satellite simulator for SSM/I & SSMIS

NASA Astrophysics Data System (ADS)

Spangehl, T.; Schroeder, M.; Glowienka-Hense, R.; Hense, A.; Bodas-Salcedo, A.; Hollmann, R.

2017-12-01

A satellite simulator for the Special Sensor Microwave Imager (SSM/I) and for the Special Sensor Microwave Imager and Sounder (SSMIS) is developed and applied to decadal hindcast simulations performed within the MiKlip project (http://fona-miklip.de, funded by the Federal Ministry of Education and Research in Germany). The aim is to evaluate the climatological and predictive skill of the hindcasts focusing on water cycle components. Classical evaluation approaches commonly focus on geophysical parameters such as temperature, precipitation or wind speed using observational datasets and reanalysis as reference. The employment of the satellite simulator enables an evaluation in the instrument's parameter and thereby reduces uncertainties on the reference side. The simulators are developed utilizing the CFMIP Observation Simulator Package (COSP, http://cfmip.metoffice.com/COSP.html). On the reference side the SSM/I & SSMIS Fundamental Climate Data Record (FCDR) provided by the CM SAF (DOI: 10.5676/EUM_SAF_CM/FCDR_MWI/V003) is used which constitutes a quality controlled, recalibrated and intercalibrated record of brightness temperatures for the period from 1978 to 2015. Simulated brightness temperatures for selected channels which are sensitive to either water vapor content (22 GHz) or hydrometeor content (85 GHz, vertical minus horizontal polarization) as an indicator for precipitation are used. For lead year 1 analysis of variance (ANOVA) reveals potential predictability for large parts of the tropical ocean areas for both water vapor and precipitation related channels. Furthermore, the Conditional Ranked Probability Skill Score (CRPSS) indicates predictive skill for large parts of the tropical/sub-tropical Pacific, parts of the tropical/sub-tropical Atlantic and the equatorial Indian Ocean. For lead years 2-3 ANOVA still indicates potential predictability for equatorial ocean areas. Moreover, CRPSS indicates predictive skill for parts of the tropical/subtropical ocean areas. These results suggest that the hindcasts show skill even beyond lead year 1 when comparing against climatology as a reference forecast.
Prediction of Aerodynamic Coefficient using Genetic Algorithm Optimized Neural Network for Sparse Data

NASA Technical Reports Server (NTRS)

Rajkumar, T.; Bardina, Jorge; Clancy, Daniel (Technical Monitor)

2002-01-01

Wind tunnels use scale models to characterize aerodynamic coefficients, Wind tunnel testing can be slow and costly due to high personnel overhead and intensive power utilization. Although manual curve fitting can be done, it is highly efficient to use a neural network to define the complex relationship between variables. Numerical simulation of complex vehicles on the wide range of conditions required for flight simulation requires static and dynamic data. Static data at low Mach numbers and angles of attack may be obtained with simpler Euler codes. Static data of stalled vehicles where zones of flow separation are usually present at higher angles of attack require Navier-Stokes simulations which are costly due to the large processing time required to attain convergence. Preliminary dynamic data may be obtained with simpler methods based on correlations and vortex methods; however, accurate prediction of the dynamic coefficients requires complex and costly numerical simulations. A reliable and fast method of predicting complex aerodynamic coefficients for flight simulation I'S presented using a neural network. The training data for the neural network are derived from numerical simulations and wind-tunnel experiments. The aerodynamic coefficients are modeled as functions of the flow characteristics and the control surfaces of the vehicle. The basic coefficients of lift, drag and pitching moment are expressed as functions of angles of attack and Mach number. The modeled and training aerodynamic coefficients show good agreement. This method shows excellent potential for rapid development of aerodynamic models for flight simulation. Genetic Algorithms (GA) are used to optimize a previously built Artificial Neural Network (ANN) that reliably predicts aerodynamic coefficients. Results indicate that the GA provided an efficient method of optimizing the ANN model to predict aerodynamic coefficients. The reliability of the ANN using the GA includes prediction of aerodynamic coefficients to an accuracy of 110% . In our problem, we would like to get an optimized neural network architecture and minimum data set. This has been accomplished within 500 training cycles of a neural network. After removing training pairs (outliers), the GA has produced much better results. The neural network constructed is a feed forward neural network with a back propagation learning mechanism. The main goal has been to free the network design process from constraints of human biases, and to discover better forms of neural network architectures. The automation of the network architecture search by genetic algorithms seems to have been the best way to achieve this goal.
Effect of higher harmonic control on helicopter rotor blade-vortex interaction noise: Prediction and initial validation

NASA Technical Reports Server (NTRS)

Beaumier, P.; Prieur, J.; Rahier, G.; Spiegel, P.; Demargne, A.; Tung, C.; Gallman, J. M.; Yu, Y. H.; Kube, R.; Vanderwall, B. G.

1995-01-01

The paper presents a status of theoretical tools of AFDD, DLR, NASA and ONERA for prediction of the effect of HHC on helicopter main rotor BVI noise. Aeroacoustic predictions from the four research centers, concerning a wind tunnel simulation of a typical descent flight case without and with HHC are presented and compared. The results include blade deformation, geometry of interacting vortices, sectional loads and noise. Acoustic predictions are compared to experimental data. An analysis of the results provides a first insight of the mechanisms by which HHC may affect BVI noise.

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