Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations

PubMed Central

Marino, Kristen A.; Filizola, Marta

2017-01-01

An increasing number of G protein-coupled receptor (GPCR) crystal structures provide important—albeit static—pictures of how small molecules or peptides interact with their receptors. These high-resolution structures represent a tremendous opportunity to apply molecular dynamics (MD) simulations to capture atomic-level dynamical information that is not easy to obtain experimentally. Understanding ligand binding and unbinding processes, as well as the related responses of the receptor, is crucial to the design of better drugs targeting GPCRs. Here, we discuss possible ways to study the dynamics involved in the binding of small molecules to GPCRs, using long timescale MD simulations or metadynamics-based approaches. PMID:29188572

Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations.

PubMed

Marino, Kristen A; Filizola, Marta

2018-01-01

An increasing number of G protein-coupled receptor (GPCR) crystal structures provide important-albeit static-pictures of how small molecules or peptides interact with their receptors. These high-resolution structures represent a tremendous opportunity to apply molecular dynamics (MD) simulations to capture atomic-level dynamical information that is not easy to obtain experimentally. Understanding ligand binding and unbinding processes, as well as the related responses of the receptor, is crucial to the design of better drugs targeting GPCRs. Here, we discuss possible ways to study the dynamics involved in the binding of small molecules to GPCRs, using long timescale MD simulations or metadynamics-based approaches.

Predictive role of computer simulation in assessing signaling pathways of crizotinib-treated A549 lung cancer cells.

PubMed

Xia, Pu; Mou, Fei-Fei; Wang, Li-Wei

2012-01-01

Non-small-cell lung cancer (NSCLC) is a leading cause of cancer deaths worldwide. Crizotinib has been approved by the U.S. Food and Drug Administration for the treatment of patients with advanced NSCLC. However, understanding of mechanisms of action is still limited. In our studies, we confirmed crizotinib-induced apoptosis in A549 lung cancer cells. In order to assess mechanisms, small molecular docking technology was used as a preliminary simulation of signaling pathways. Interesting, our results of experiments were consistent with the results of computer simulation. This indicates that small molecular docking technology should find wide use for its reliability and convenience.

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

PubMed

Lee, Cheng-Kuang; Pao, Chun-Wei

2016-08-17

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

Simulating the impact of medical savings accounts on small business.

PubMed Central

Goldman, D P; Buchanan, J L; Keeler, E B

2000-01-01

OBJECTIVE: To simulate whether allowing small businesses to offer employer-funded medical savings accounts (MSAs) would change the amount or type of insurance coverage. STUDY SETTING: Economic policy evaluation using a national probability sample of nonelderly non-institutionalized Americans from the 1993 Current Population Survey (CPS). STUDY DESIGN: We used a behavioral simulation model to predict the effect of MSAs on the insurance choices of employees of small businesses (and their families). The model predicts spending by each family in a FFS plan, an HMO plan, an MSA, and no insurance. These predictions allow us to compute community-rated premiums for each plan, but with firm-specific load fees. Within each firm, employees then evaluate each option, and the firm decides whether to offer insurance-and what type-based on these evaluations. If firms offer insurance, we consider two scenarios: (1) all workers elect coverage; and (2) workers can decline the coverage in return for a wage increase. PRINCIPAL FINDINGS: In the long run, under simulated conditions, tax-advantaged MSAs could attract 56 percent of all employees offered a plan by small businesses. However, the fraction of small-business employees offered insurance increases only from 41 percent to 43 percent when MSAs become an option. Many employees now signing up for a FFS plan would switch to MSAs if they were universally available. CONCLUSIONS: Our simulations suggest that MSAs will provide a limited impetus to businesses that do not currently cover insurance. However, MSAs could be desirable to workers in firms that already offer HMOs or standard FFS plans. As a result, expanding MSA availability could make it a major form of insurance for covered workers in small businesses. Overall welfare would increase slightly. PMID:10778824

Technology-enhanced simulation in emergency medicine: a systematic review and meta-analysis.

PubMed

Ilgen, Jonathan S; Sherbino, Jonathan; Cook, David A

2013-02-01

Technology-enhanced simulation is used frequently in emergency medicine (EM) training programs. Evidence for its effectiveness, however, remains unclear. The objective of this study was to evaluate the effectiveness of technology-enhanced simulation for training in EM and identify instructional design features associated with improved outcomes by conducting a systematic review. The authors systematically searched MEDLINE, EMBASE, CINAHL, ERIC, PsychINFO, Scopus, key journals, and previous review bibliographies through May 2011. Original research articles in any language were selected if they compared simulation to no intervention or another educational activity for the purposes of training EM health professionals (including student and practicing physicians, midlevel providers, nurses, and prehospital providers). Reviewers evaluated study quality and abstracted information on learners, instructional design (curricular integration, feedback, repetitive practice, mastery learning), and outcomes. From a collection of 10,903 articles, 85 eligible studies enrolling 6,099 EM learners were identified. Of these, 56 studies compared simulation to no intervention, 12 compared simulation with another form of instruction, and 19 compared two forms of simulation. Effect sizes were pooled using a random-effects model. Heterogeneity among these studies was large (I(2) ≥ 50%). Among studies comparing simulation to no intervention, pooled effect sizes were large (range = 1.13 to 1.48) for knowledge, time, and skills and small to moderate for behaviors with patients (0.62) and patient effects (0.43; all p < 0.02 except patient effects p = 0.12). Among comparisons between simulation and other forms of instruction, the pooled effect sizes were small (≤ 0.33) for knowledge, time, and process skills (all p > 0.1). Qualitative comparisons of different simulation curricula are limited, although feedback, mastery learning, and higher fidelity were associated with improved learning outcomes. Technology-enhanced simulation for EM learners is associated with moderate or large favorable effects in comparison with no intervention and generally small and nonsignificant benefits in comparison with other instruction. Future research should investigate the features that lead to effective simulation-based instructional design. © 2013 by the Society for Academic Emergency Medicine.

Density-based clustering of small peptide conformations sampled from a molecular dynamics simulation.

PubMed

Kim, Minkyoung; Choi, Seung-Hoon; Kim, Junhyoung; Choi, Kihang; Shin, Jae-Min; Kang, Sang-Kee; Choi, Yun-Jaie; Jung, Dong Hyun

2009-11-01

This study describes the application of a density-based algorithm to clustering small peptide conformations after a molecular dynamics simulation. We propose a clustering method for small peptide conformations that enables adjacent clusters to be separated more clearly on the basis of neighbor density. Neighbor density means the number of neighboring conformations, so if a conformation has too few neighboring conformations, then it is considered as noise or an outlier and is excluded from the list of cluster members. With this approach, we can easily identify clusters in which the members are densely crowded in the conformational space, and we can safely avoid misclustering individual clusters linked by noise or outliers. Consideration of neighbor density significantly improves the efficiency of clustering of small peptide conformations sampled from molecular dynamics simulations and can be used for predicting peptide structures.

A hybrid method for flood simulation in small catchments combining hydrodynamic and hydrological techniques

NASA Astrophysics Data System (ADS)

Bellos, Vasilis; Tsakiris, George

2016-09-01

The study presents a new hybrid method for the simulation of flood events in small catchments. It combines a physically-based two-dimensional hydrodynamic model and the hydrological unit hydrograph theory. Unit hydrographs are derived using the FLOW-R2D model which is based on the full form of two-dimensional Shallow Water Equations, solved by a modified McCormack numerical scheme. The method is tested at a small catchment in a suburb of Athens-Greece for a storm event which occurred in February 2013. The catchment is divided into three friction zones and unit hydrographs of 15 and 30 min are produced. The infiltration process is simulated by the empirical Kostiakov equation and the Green-Ampt model. The results from the implementation of the proposed hybrid method are compared with recorded data at the hydrometric station at the outlet of the catchment and the results derived from the fully hydrodynamic model FLOW-R2D. It is concluded that for the case studied, the proposed hybrid method produces results close to those of the fully hydrodynamic simulation at substantially shorter computational time. This finding, if further verified in a variety of case studies, can be useful in devising effective hybrid tools for the two-dimensional flood simulations, which are lead to accurate and considerably faster results than those achieved by the fully hydrodynamic simulations.

An Analytical Comparison of the Fidelity of "Large Motion" Versus "Small Motion" Flight Simulators in a Rotorcraft Side-Step Task

NASA Technical Reports Server (NTRS)

Hess, Ronald A.

1999-01-01

This paper presents an analytical and experimental methodology for studying flight simulator fidelity. The task was a rotorcraft bob-up/down maneuver in which vertical acceleration constituted the motion cue. The task considered here is aside-step maneuver that differs from the bob-up one important way: both roll and lateral acceleration cues are available to the pilot. It has been communicated to the author that in some Verticle Motion Simulator (VMS) studies, the lateral acceleration cue has been found to be the most important. It is of some interest to hypothesize how this motion cue associated with "outer-loop" lateral translation fits into the modeling procedure where only "inner-loop " motion cues were considered. This Note is an attempt at formulating such an hypothesis and analytically comparing a large-motion simulator, e.g., the VMS, with a small-motion simulator, e.g., a hexapod.

Results of Small-scale Solid Rocket Combustion Simulator testing at Marshall Space Flight Center

NASA Technical Reports Server (NTRS)

Goldberg, Benjamin E.; Cook, Jerry

1993-01-01

The Small-scale Solid Rocket Combustion Simulator (SSRCS) program was established at the Marshall Space Flight Center (MSFC), and used a government/industry team consisting of Hercules Aerospace Corporation, Aerotherm Corporation, United Technology Chemical Systems Division, Thiokol Corporation and MSFC personnel to study the feasibility of simulating the combustion species, temperatures and flow fields of a conventional solid rocket motor (SRM) with a versatile simulator system. The SSRCS design is based on hybrid rocket motor principles. The simulator uses a solid fuel and a gaseous oxidizer. Verification of the feasibility of a SSRCS system as a test bed was completed using flow field and system analyses, as well as empirical test data. A total of 27 hot firings of a subscale SSRCS motor were conducted at MSFC. Testing of the Small-scale SSRCS program was completed in October 1992. This paper, a compilation of reports from the above team members and additional analysis of the instrumentation results, will discuss the final results of the analyses and test programs.

Improvement of productivity in low volume production industry layout by using witness simulation software

NASA Astrophysics Data System (ADS)

Jaffrey, V.; Mohamed, N. M. Z. N.; Rose, A. N. M.

2017-10-01

In almost all manufacturing industry, increased productivity and better efficiency of the production line are the most important goals. Most factories especially small scale factory has less awareness of manufacturing system optimization and lack of knowledge about it and uses the traditional way of management. Problems that are commonly identified in the factory are a high idle time of labour and also small production. This study is done in a Small and Medium Enterprises (SME) low volume production company. Data collection and problems affecting productivity and efficiency are identified. In this study, Witness simulation software is being used to simulate the layout and the output is focusing on the improvement of layout in terms of productivity and efficiency. In this study, the layout is rearranged by reducing the travel time from a workstation to another workstation. Then, the improved layout is modelled and the machine and labour statistic of both, original and improved layout is taken. Productivity and efficiency are calculated for both layout and then being compared.

Integration of SimSET photon history generator in GATE for efficient Monte Carlo simulations of pinhole SPECT.

PubMed

Chen, Chia-Lin; Wang, Yuchuan; Lee, Jason J S; Tsui, Benjamin M W

2008-07-01

The authors developed and validated an efficient Monte Carlo simulation (MCS) workflow to facilitate small animal pinhole SPECT imaging research. This workflow seamlessly integrates two existing MCS tools: simulation system for emission tomography (SimSET) and GEANT4 application for emission tomography (GATE). Specifically, we retained the strength of GATE in describing complex collimator/detector configurations to meet the anticipated needs for studying advanced pinhole collimation (e.g., multipinhole) geometry, while inserting the fast SimSET photon history generator (PHG) to circumvent the relatively slow GEANT4 MCS code used by GATE in simulating photon interactions inside voxelized phantoms. For validation, data generated from this new SimSET-GATE workflow were compared with those from GATE-only simulations as well as experimental measurements obtained using a commercial small animal pinhole SPECT system. Our results showed excellent agreement (e.g., in system point response functions and energy spectra) between SimSET-GATE and GATE-only simulations, and, more importantly, a significant computational speedup (up to approximately 10-fold) provided by the new workflow. Satisfactory agreement between MCS results and experimental data were also observed. In conclusion, the authors have successfully integrated SimSET photon history generator in GATE for fast and realistic pinhole SPECT simulations, which can facilitate research in, for example, the development and application of quantitative pinhole and multipinhole SPECT for small animal imaging. This integrated simulation tool can also be adapted for studying other preclinical and clinical SPECT techniques.

Influence of collector heat capacity and internal conditions of heat exchanger on cool-down process of small gas liquefier

NASA Astrophysics Data System (ADS)

Saberimoghaddam, Ali; Bahri Rasht Abadi, Mohammad Mahdi

2018-01-01

Joule-Thomson cooling systems are commonly used in gas liquefaction. In small gas liquefiers, transient cool-down time is high. Selecting suitable conditions for cooling down process leads to decrease in time and cost. In the present work, transient thermal behavior of Joule-Thomson cooling system including counter current helically coiled tube in tube heat exchanger, expansion valve, and collector was studied using experimental tests and simulations. The experiments were performed using small gas liquefier and nitrogen gas as working fluid. The heat exchanger was thermally studied by experimental data obtained from a small gas liquefier. In addition, the simulations were performed using experimental data as variable boundary conditions. A comparison was done between presented and conventional methods. The effect of collector heat capacity and convection heat transfer coefficient inside the tubes on system performance was studied using temperature profiles along the heat exchanger.

Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and moleculardynamics simulations.

PubMed

Nakajima, Kaoru; Nakanishi, Shunto; Chval, Zdeněk; Lísal, Martin; Kimura, Kenji

2016-11-14

Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C 2 C 1 Im][Tf 2 N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C 2 C 1 Im][BF 4 ]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf 2 N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced than that predicted by the MD simulation. In the subsurface region, MD simulation shows a small depletion of [Tf 2 N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Nakajima, Kaoru; Nakanishi, Shunto; Chval, Zdeněk; Lísal, Martin; Kimura, Kenji

2016-11-01

Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced than that predicted by the MD simulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

Qualitative comparison of soil erosion, runoff and infiltration coefficients using small portable rainfall simulators in Germany, Spain and France

NASA Astrophysics Data System (ADS)

Rodrigo Comino, Jesús; Iserloh, Thomas; Morvan, Xavier; Malam Issa, Oumarou; Naisse, Christophe; Keesstra, Saskia; Cerdà, Artemi; Prosdocimi, Massimo; Arnáez, José; Lasanta, Teodoro; Concepción Ramos, María; José Marqués, María; Ruiz Colmenero, Marta; Bienes, Ramón; Damián Ruiz Sinoga, José; Seeger, Manuel; Ries, Johannes B.

2016-04-01

Small portable rainfall simulators are considered as a useful tool to analyze soil erosion processes in cultivated lands. European research groups of Spain (Valencia, Málaga, Lleida, Madrid and La Rioja), France (Reims) or Germany (Trier) have used different rainfall simulators (varying in drop size distribution and fall velocities, kinetic energy, plot forms and sizes, and field of application)to study soil loss, surface flow, runoff and infiltration coefficients in different experimental plots (Valencia, Montes de Málaga, Penedès, Campo Real and La Rioja in Spain, Champagne in France and Mosel-Ruwer valley in Germany). The measurements and experiments developed by these research teams give an overview of the variety in the methodologies with rainfall simulations in studying the problem of soil erosion and describing the erosion features in different climatic environments, management practices and soil types. The aim of this study is: i) to investigate where, how and why researchers from different wine-growing regions applied rainfall simulations with successful results as a tool to measure soil erosion processes; ii) to make a qualitative comparison about the general soil erosion processes in European terroirs; iii) to demonstrate the importance of the development a standard method for soil erosion processes in vineyards, using rainfall simulators; iv) and to analyze the key factors that should be taken into account to carry out rainfall simulations. The rainfall simulations in all cases allowed knowing the infiltration capacity and the susceptibility of the soil to be detached and to generate sediment loads to runoff. Despite using small plots, the experiments were useful to analyze the influence of soil cover to reduce soil erosion and to make comparison between different locations or the influence of different soil characteristics.

Solar Magnetic Carpet III: Coronal Modelling of Synthetic Magnetograms

NASA Astrophysics Data System (ADS)

Meyer, K. A.; Mackay, D. H.; van Ballegooijen, A. A.; Parnell, C. E.

2013-09-01

This article is the third in a series working towards the construction of a realistic, evolving, non-linear force-free coronal-field model for the solar magnetic carpet. Here, we present preliminary results of 3D time-dependent simulations of the small-scale coronal field of the magnetic carpet. Four simulations are considered, each with the same evolving photospheric boundary condition: a 48-hour time series of synthetic magnetograms produced from the model of Meyer et al. ( Solar Phys. 272, 29, 2011). Three simulations include a uniform, overlying coronal magnetic field of differing strength, the fourth simulation includes no overlying field. The build-up, storage, and dissipation of magnetic energy within the simulations is studied. In particular, we study their dependence upon the evolution of the photospheric magnetic field and the strength of the overlying coronal field. We also consider where energy is stored and dissipated within the coronal field. The free magnetic energy built up is found to be more than sufficient to power small-scale, transient phenomena such as nanoflares and X-ray bright points, with the bulk of the free energy found to be stored low down, between 0.5 - 0.8 Mm. The energy dissipated is currently found to be too small to account for the heating of the entire quiet-Sun corona. However, the form and location of energy-dissipation regions qualitatively agree with what is observed on small scales on the Sun. Future MHD modelling using the same synthetic magnetograms may lead to a higher energy release.

Gas-Grain Simulation Facility: Fundamental studies of particle formation and interactions. Volume 1: Executive summary and overview

NASA Technical Reports Server (NTRS)

Fogleman, Guy (Editor); Huntington, Judith L. (Editor); Schwartz, Deborah E. (Editor); Fonda, Mark L. (Editor)

1989-01-01

An overview of the Gas-Grain Simulation Facility (GGSF) project and its current status is provided. The proceedings of the Gas-Grain Simulation Facility Experiments Workshop are recorded. The goal of the workshop was to define experiments for the GGSF--a small particle microgravity research facility. The workshop addressed the opportunity for performing, in Earth orbit, a wide variety of experiments that involve single small particles (grains) or clouds of particles. The first volume includes the executive summary, overview, scientific justification, history, and planned development of the Facility.

Incorporation of Carrier Phase Global Positioning System Measurements into the Navigation Reference System for Improved Performance

DTIC Science & Technology

1993-12-01

5-6 5.6.1 Large Cycle Slip Simulation ............................. 5-7 5.6.2 Small Cycle Slip Simulation ........................... 5-9...Appendix J. Small Cycle Slip Simulation Results ............................. J-1 Bibliography ........................................................ BIB-I...when subjected to large and small cycle slips. Results of the simulations indicate that the PNRS can provide an improved navigation solution over

The impact of the observation nudging and nesting on the simulated meteorology and ozone concentrations from WRF-SMOKE-CMAQ during DISCOVER-AQ 2013 Texas campaign

NASA Astrophysics Data System (ADS)

Choi, Y.; Li, X.; Czader, B.

2014-12-01

Three WRF simulations for the DISCOVER-AQ 2013 Texas campaign period (30 days in September) are performed to characterize uncertainties in the simulated meteorological and chemical conditions. These simulations differ in domain setup, and in performing observation nudging in WRF runs. There are around 7% index of agreement (IOA) gain in temperature and 9-12% boost in U-WIND and V-WIND when the observational nudging is employed in the simulation. Further performance gain from nested domains over single domain is marginal. The CMAQ simulations based on above WRF setups showed that the ozone performance slightly improved in the simulation for which objective analysis (OA) is carried out. Further IOA gain, though quite limited, is achieved with nested domains. This study shows that the high ozone episodes during the analyzed time periods were associated with the uncertainties of the simulated cold front passage, chemical boundary condition and small-scale temporal wind fields. All runs missed the observed high ozone values which reached above 150 ppb in La Porte on September 25, the only day with hourly ozone over 120 ppb. The failure is likely due to model's inability to catch small-scale wind shifts in the industrial zone, despite better wind directions in the simulations with nudging and nested domains. This study also shows that overestimated background ozone from the southerly chemical boundary is a critical source for the model's general overpredictions of the ozone concentrations from CMAQ during September of 2013. These results of this study shed a light on the necessity of (1) capturing the small-scale winds such as the onsets of bay-breeze or sea-breeze and (2) implementing more accurate chemical boundary conditions to reduce the simulated high-biased ozone concentrations. One promising remedy for (1) is implementing hourly observation nudging instead of the standard one which is done every three hours.

Simulating hydrological processes of a typical small mountainous catchment in Tibetan Plateau

NASA Astrophysics Data System (ADS)

Xu, Y. P.; Bai, Z.; Fu, Q.; Pan, S.; Zhu, C.

2017-12-01

Water cycle of small watersheds with seasonal/permanent frozen soil and snow pack in Tibetan Plateau is seriously affected by climate change. The objective of this study is to find out how much and in what way the frozen soil and snow pack will influence the hydrology of small mountainous catchments in cold regions and how can the performance of simulation by a distributed hydrological model be improved. The Dong catchment, a small catchment located in Tibetan Plateau, is used as a case study. Two measurement stations are set up to collect basic meteorological and hydrological data for the modeling purpose. Annual and interannual variations of runoff indices are first analyzed based on historic data series. The sources of runoff in dry periods and wet periods are analyzed respectively. Then, a distributed hydrology soil vegetation model (DHSVM) is adopted to simulate the hydrological process of Dong catchment based on limited data set. Global sensitivity analysis is applied to help determine the important processes of the catchment. Based on sensitivity analysis results, the Epsilon-Dominance Non-Dominated Sorted Genetic Algorithm II (ɛ-NSGAII) is finally added into the hydrological model to calibrate the hydrological model in a multi-objective way and analyze the performance of DHSVM model. The performance of simulation is evaluated with several evaluation indices. The final results show that frozen soil and snow pack do play an important role in hydrological processes in cold mountainous region, in particular in dry periods without precipitation, while in wet periods precipitation is often the main source of runoff. The results also show that although the DHSVM hydrological model has the potential to model the hydrology well in small mountainous catchments with very limited data in Tibetan Plateau, the simulation of hydrology in dry periods is not very satisfactory due to the model's insufficiency in simulating seasonal frozen soil.

Effect of Self-Assembly of Fullerene Nano-Particles on Lipid Membrane

PubMed Central

Zhang, Saiqun; Mu, Yuguang; Zhang, John Z. H.; Xu, Weixin

2013-01-01

Carbon nanoparticles can penetrate the cell membrane and cause cytotoxicity. The diffusion feature and translocation free energy of fullerene through lipid membranes is well reported. However, the knowledge on self-assembly of fullerenes and resulting effects on lipid membrane is poorly addressed. In this work, the self-assembly of fullerene nanoparticles and the resulting influence on the dioleoylphosphtidylcholine (DOPC) model membrane were studied by using all-atom molecular dynamics simulations with explicit solvents. Our simulation results confirm that gathered small fullerene cluster can invade lipid membrane. Simulations show two pathways: 1) assembly process is completely finished before penetration; 2) assembly process coincides with penetration. Simulation results also demonstrate that in the membrane interior, fullerene clusters tend to stay at the position which is 1.0 nm away from the membrane center. In addition, the diverse microscopic stacking mode (i.e., equilateral triangle, tetrahedral pentahedral, trigonal bipyramid and octahedron) of these small fullerene clusters are well characterized. Thus our simulations provide a detailed high-resolution characterization of the microscopic structures of the small fullerene clusters. Further, we found the gathered small fullerene clusters have significant adverse disturbances to the local structure of the membrane, but no great influence on the global integrity of the lipid membrane, which suggests the prerequisite of high-content fullerene for cytotoxicity. PMID:24204827

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

Preliminary study for small animal preclinical hadrontherapy facility

NASA Astrophysics Data System (ADS)

Russo, G.; Pisciotta, P.; Cirrone, G. A. P.; Romano, F.; Cammarata, F.; Marchese, V.; Forte, G. I.; Lamia, D.; Minafra, L.; Bravatá, V.; Acquaviva, R.; Gilardi, M. C.; Cuttone, G.

2017-02-01

Aim of this work is the study of the preliminary steps to perform a particle treatment of cancer cells inoculated in small animals and to realize a preclinical hadrontherapy facility. A well-defined dosimetric protocol was developed to explicate the steps needed in order to perform a precise proton irradiation in small animals and achieve a highly conformal dose into the target. A precise homemade positioning and holding system for small animals was designed and developed at INFN-LNS in Catania (Italy), where an accurate Monte Carlo simulation was developed, using Geant4 code to simulate the treatment in order to choose the best animal position and perform accurately all the necessary dosimetric evaluations. The Geant4 application can also be used to realize dosimetric studies and its peculiarity consists in the possibility to introduce the real target composition in the simulation using the DICOM micro-CT image. This application was fully validated comparing the results with the experimental measurements. The latter ones were performed at the CATANA (Centro di AdroTerapia e Applicazioni Nucleari Avanzate) facility at INFN-LNS by irradiating both PMMA and water solid phantom. Dosimetric measurements were performed using previously calibrated EBT3 Gafchromic films as a detector and the results were compared with the Geant4 simulation ones. In particular, two different types of dosimetric studies were performed: the first one involved irradiation of a phantom made up of water solid slabs where a layer of EBT3 was alternated with two different slabs in a sandwich configuration, in order to validate the dosimetric distribution. The second one involved irradiation of a PMMA phantom made up of a half hemisphere and some PMMA slabs in order to simulate a subcutaneous tumour configuration, normally used in preclinical studies. In order to evaluate the accordance between experimental and simulation results, two different statistical tests were made: Kolmogorov test and gamma index test. This work represents the first step towards the realization of a preclinical hadrontherapy facility at INFN-LNS in Catania for the future in vivo studies.

MUTAGENICITY OF EMISSIONS FROM THE SIMULATED OPEN BURNING OF SCRAP RUBBER TIRES

EPA Science Inventory

The report describes a follow-up to a small-scale combustion study to collect, identify, and quantify products emitted during the simulated open combustion of scrap tires. The initial study found that total estimated emissions of semi-volatile organics ranged from 10 to 50 g/kg o...

Parsing partial molar volumes of small molecules: a molecular dynamics study.

PubMed

Patel, Nisha; Dubins, David N; Pomès, Régis; Chalikian, Tigran V

2011-04-28

We used molecular dynamics (MD) simulations in conjunction with the Kirkwood-Buff theory to compute the partial molar volumes for a number of small solutes of various chemical natures. We repeated our computations using modified pair potentials, first, in the absence of the Coulombic term and, second, in the absence of the Coulombic and the attractive Lennard-Jones terms. Comparison of our results with experimental data and the volumetric results of Monte Carlo simulation with hard sphere potentials and scaled particle theory-based computations led us to conclude that, for small solutes, the partial molar volume computed with the Lennard-Jones potential in the absence of the Coulombic term nearly coincides with the cavity volume. On the other hand, MD simulations carried out with the pair interaction potentials containing only the repulsive Lennard-Jones term produce unrealistically large partial molar volumes of solutes that are close to their excluded volumes. Our simulation results are in good agreement with the reported schemes for parsing partial molar volume data on small solutes. In particular, our determined interaction volumes() and the thickness of the thermal volume for individual compounds are in good agreement with empirical estimates. This work is the first computational study that supports and lends credence to the practical algorithms of parsing partial molar volume data that are currently in use for molecular interpretations of volumetric data.

Revisiting linear plasma waves for finite value of the plasma parameter

NASA Astrophysics Data System (ADS)

Grismayer, Thomas; Fahlen, Jay; Decyk, Viktor; Mori, Warren

2010-11-01

We investigate through theory and PIC simulations the Landau-damping of plasma waves with finite plasma parameter. We concentrate on the linear regime, γφB, where the waves are typically small and below the thermal noise. We simulate these condition using 1,2,3D electrostatic PIC codes (BEPS), noting that modern computers now allow us to simulate cases where (nλD^3 = [1e2;1e6]). We study these waves by using a subtraction technique in which two simulations are carried out. In the first, a small wave is initialized or driven, in the second no wave is excited. The results are subtracted to provide a clean signal that can be studied. As nλD^3 is decreased, the number of resonant electrons can be small for linear waves. We show how the damping changes as a result of having few resonant particles. We also find that for small nλD^3 fluctuations can cause the electrons to undergo collisions that eventually destroy the initial wave. A quantity of interest is the the life time of a particular mode which depends on the plasma parameter and the wave number. The life time is estimated and then compared with the numerical results. A surprising result is that even for large values of nλD^3 some non-Vlasov discreteness effects appear to be important.

A framework for multi-scale simulation of crystal growth in the presence of polymers.

PubMed

Mandal, Taraknath; Huang, Wenjun; Mecca, Jodi M; Getchell, Ashley; Porter, William W; Larson, Ronald G

2017-03-01

We present a multi-scale simulation method for modeling crystal growth in the presence of polymer excipients. The method includes a coarse-grained (CG) model for small molecules of known crystal structure whose force field is obtained using structural properties from atomistic simulations. This CG model is capable of stabilizing the molecular crystal structure and capturing the crystal growth from the melt for a wide range of small organic molecules, as demonstrated by application of our method to the molecules isoniazid, urea, sulfamethoxazole, prilocaine, oxcarbazepine, and phenytoin. This CG model can also be used to study the effect of additives, such as polymers, on the inhibition of crystal growth by polymers, as exemplified by our simulation of suppression of the rate of crystal growth of phenytoin, an active pharmaceutical ingredient (API), by a cellulose excipient, functionalized with acetate (Ac), hydroxy-propyl (Hp) and succinate (Su) groups. We show that the efficacy of the cellulosic polymers in slowing crystal growth of small molecules strongly depends on the functional group substitution on the cellulose backbone, with the acetate substituent group slowing crystal growth more than does the deprotonated succinate group, which we confirm by experimental drug supersaturation studies.

Cation-containing lipid membranes – experiment and md simulations

DOE PAGES

Kučerka, Norbert; Dushanov, Ermuhammas; Kholmurodov, Kholmirzo T.; ...

2017-11-27

Here, using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca 2+) or zinc (Zn 2+) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me2+:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.

Determining the Influence of Granule Size on Simulation Parameters and Residual Shear Stress Distribution in Tablets by Combining the Finite Element Method into the Design of Experiments.

PubMed

Hayashi, Yoshihiro; Kosugi, Atsushi; Miura, Takahiro; Takayama, Kozo; Onuki, Yoshinori

2018-01-01

The influence of granule size on simulation parameters and residual shear stress in tablets was determined by combining the finite element method (FEM) into the design of experiments (DoE). Lactose granules were prepared using a wet granulation method with a high-shear mixer and sorted into small and large granules using sieves. To simulate the tableting process using the FEM, parameters simulating each granule were optimized using a DoE and a response surface method (RSM). The compaction behavior of each granule simulated by FEM was in reasonable agreement with the experimental findings. Higher coefficients of friction between powder and die/punch (μ) and lower by internal friction angle (α y ) were generated in the case of small granules, respectively. RSM revealed that die wall force was affected by α y . On the other hand, the pressure transmissibility rate of punches value was affected not only by the α y value, but also by μ. The FEM revealed that the residual shear stress was greater for small granules than for large granules. These results suggest that the inner structure of a tablet comprising small granules was less homogeneous than that comprising large granules. To evaluate the contribution of the simulation parameters to residual stress, these parameters were assigned to the fractional factorial design and an ANOVA was applied. The result indicated that μ was the critical factor influencing residual shear stress. This study demonstrates the importance of combining simulation and statistical analysis to gain a deeper understanding of the tableting process.

Support for Simulation-Based Learning; The Effects of Model Progression and Assignments on Learning about Oscillatory Motion.

ERIC Educational Resources Information Center

Swaak, Janine; And Others

In this study, learners worked with a simulation of harmonic oscillation. Two supportive measures were introduced: model progression and assignments. In model progression, the model underlying the simulation is not offered in its full complexity from the start, but variables are gradually introduced. Assignments are small exercises that help the…

Combined PEST and Trial-Error approach to improve APEX calibration

USDA-ARS?s Scientific Manuscript database

The Agricultural Policy Environmental eXtender (APEX), a physically-based hydrologic model that simulates management impacts on the environment for small watersheds, requires improved understanding of the input parameters for improved simulations. However, most previously published studies used the ...

Gas-Grain Simulation Facility: Fundamental studies of particle formation and interactions. Volume 2: Abstracts, candidate experiments and feasibility study

NASA Technical Reports Server (NTRS)

Fogleman, Guy (Editor); Huntington, Judith L. (Editor); Schwartz, Deborah E. (Editor); Fonda, Mark L. (Editor)

1989-01-01

An overview of the Gas-Grain Simulation Facility (GGSF) project and its current status is provided. The proceedings of the Gas-Grain Simulation Facility Experiments Workshop are recorded. The goal of the workshop was to define experiments for the GGSF--a small particle microgravity research facility. The workshop addressed the opportunity for performing, in Earth orbit, a wide variety of experiments that involve single small particles (grains) or clouds of particles. Twenty experiments from the fields of exobiology, planetary science, astrophysics, atmospheric science, biology, physics, and chemistry were described at the workshop and are outlined in Volume 2. Each experiment description included specific scientific objectives, an outline of the experimental procedure, and the anticipated GGSF performance requirements. Since these experiments represent the types of studies that will ultimately be proposed for the facility, they will be used to define the general science requirements of the GGSF. Also included in the second volume is a physics feasibility study and abstracts of example Gas-Grain Simulation Facility experiments and related experiments in progress.

Research on the effects of urbanization on small stream flow quantity

DOT National Transportation Integrated Search

1978-12-01

This study is a preliminary investigation into the feasibility of using simple techniques to evaluate the effects of urbanization on flood flows in small streams. A number of regression techniques and computer simulation techniques were evaluated, an...

Investigating Test Equating Methods in Small Samples through Various Factors

ERIC Educational Resources Information Center

Asiret, Semih; Sünbül, Seçil Ömür

2016-01-01

In this study, equating methods for random group design using small samples through factors such as sample size, difference in difficulty between forms, and guessing parameter was aimed for comparison. Moreover, which method gives better results under which conditions was also investigated. In this study, 5,000 dichotomous simulated data…

Technology Tips: Sample Too Small? Probably Not!

ERIC Educational Resources Information Center

Strayer, Jeremy F.

2013-01-01

Statistical studies are referenced in the news every day, so frequently that people are sometimes skeptical of reported results. Often, no matter how large a sample size researchers use in their studies, people believe that the sample size is too small to make broad generalizations. The tasks presented in this article use simulations of repeated…

Perceptually relevant parameters for virtual listening simulation of small room acoustics

PubMed Central

Zahorik, Pavel

2009-01-01

Various physical aspects of room-acoustic simulation techniques have been extensively studied and refined, yet the perceptual attributes of the simulations have received relatively little attention. Here a method of evaluating the perceptual similarity between rooms is described and tested using 15 small-room simulations based on binaural room impulse responses (BRIRs) either measured from a real room or estimated using simple geometrical acoustic modeling techniques. Room size and surface absorption properties were varied, along with aspects of the virtual simulation including the use of individualized head-related transfer function (HRTF) measurements for spatial rendering. Although differences between BRIRs were evident in a variety of physical parameters, a multidimensional scaling analysis revealed that when at-the-ear signal levels were held constant, the rooms differed along just two perceptual dimensions: one related to reverberation time (T60) and one related to interaural coherence (IACC). Modeled rooms were found to differ from measured rooms in this perceptual space, but the differences were relatively small and should be easily correctable through adjustment of T60 and IACC in the model outputs. Results further suggest that spatial rendering using individualized HRTFs offers little benefit over nonindividualized HRTF rendering for room simulation applications where source direction is fixed. PMID:19640043

Effects of land cover change on evapotranspiration and streamflow of small catchments in the Upper Xingu River Basin, Central Brazi

NASA Astrophysics Data System (ADS)

Costa, M. H.; Dias, L. C. P.; Macedo, M.; Coe, M. T.; Neill, C.

2014-12-01

This study assess the influence of land cover changes on evapotranspiration and streamflow in small catchments in the Upper Xingu River Basin (Mato Grosso state, Brazil). Streamflow was measured in catchments with uniform land use for September 1, 2008 to August 31, 2010. We used models to simulate evapotranspiration and streamflow for the four most common land cover types found in the Upper Xingu: tropical forest, cerrado (savanna), pasture, and soybean croplands. We used INLAND to perform single point simulations considering tropical rainforest, cerrado and pasturelands, and AgroIBIS for croplands. Converting natural vegetation to agriculture substantially modifies evapotranspiration and streamflow in small catchments. Measured mean streamflow in soy catchments was about three times greater than that of forest catchments, while the mean annual amplitude of flow in soy catchments was more than twice that of forest catchments. Simulated mean annual evapotranspiration was 39% lower in agricultural ecosystems (pasture and soybean cropland) than in natural ecosystems (tropical rainforest and cerrado). Observed and simulated mean annual streamflows in agricultural ecosystems were more than 100% higher than in natural ecosystems. The accuracy of the simulations is improved by using field-measured soil hydraulic properties. The inclusion of local measurements of key soil parameters is likely to improve hydrological simulations in other tropical regions.

Effects of land cover change on evapotranspiration and streamflow of small catchments in the Upper Xingu River Basin, Central Brazi

NASA Astrophysics Data System (ADS)

Costa, M. H.; Dias, L. C. P.; Macedo, M.; Coe, M. T.; Neill, C.

2015-12-01

This study assess the influence of land cover changes on evapotranspiration and streamflow in small catchments in the Upper Xingu River Basin (Mato Grosso state, Brazil). Streamflow was measured in catchments with uniform land use for September 1, 2008 to August 31, 2010. We used models to simulate evapotranspiration and streamflow for the four most common land cover types found in the Upper Xingu: tropical forest, cerrado (savanna), pasture, and soybean croplands. We used INLAND to perform single point simulations considering tropical rainforest, cerrado and pasturelands, and AgroIBIS for croplands. Converting natural vegetation to agriculture substantially modifies evapotranspiration and streamflow in small catchments. Measured mean streamflow in soy catchments was about three times greater than that of forest catchments, while the mean annual amplitude of flow in soy catchments was more than twice that of forest catchments. Simulated mean annual evapotranspiration was 39% lower in agricultural ecosystems (pasture and soybean cropland) than in natural ecosystems (tropical rainforest and cerrado). Observed and simulated mean annual streamflows in agricultural ecosystems were more than 100% higher than in natural ecosystems. The accuracy of the simulations is improved by using field-measured soil hydraulic properties. The inclusion of local measurements of key soil parameters is likely to improve hydrological simulations in other tropical regions.

DEVELOP A CONCENTRATED SOLAR POWER-BASED THERMAL COOLING SYSTEM VIA SIMULATION AND EXPERIMENTAL STUDIES

EPA Science Inventory

A small scale CSP-based cooling system prototype (300W cooling capacity) and the system performance simulation tool will be developed as a proof of concept. Practical issues will be identified to improve our design.

Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application.

PubMed

Boldon, Lauren; Laliberte, Fallon; Liu, Li

2015-01-01

In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics' equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

Hybrid statistics-simulations based method for atom-counting from ADF STEM images.

PubMed

De Wael, Annelies; De Backer, Annick; Jones, Lewys; Nellist, Peter D; Van Aert, Sandra

2017-06-01

A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. Copyright © 2017 Elsevier B.V. All rights reserved.

Numerical simulation of small-scale thermal convection in the atmosphere

NASA Technical Reports Server (NTRS)

Somerville, R. C. J.

1973-01-01

A Boussinesq system is integrated numerically in three dimensions and time in a study of nonhydrostatic convection in the atmosphere. Simulation of cloud convection is achieved by the inclusion of parametrized effects of latent heat and small-scale turbulence. The results are compared with the cell structure observed in Rayleigh-Benard laboratory conversion experiments in air. At a Rayleigh number of 4000, the numerical model adequately simulates the experimentally observed evolution, including some prominent transients of a flow from a randomly perturbed initial conductive state into the final state of steady large-amplitude two-dimensional rolls. At Rayleigh number 9000, the model reproduces the experimentally observed unsteady equilibrium of vertically coherent oscillatory waves superimposed on rolls.

Instability of Poiseuille flow at extreme Mach numbers: linear analysis and simulations.

PubMed

Xie, Zhimin; Girimaji, Sharath S

2014-04-01

We develop the perturbation equations to describe instability evolution in Poiseuille flow at the limit of very high Mach numbers. At this limit the equation governing the flow is the pressure-released Navier-Stokes equation. The ensuing semianalytical solution is compared against simulations performed using the gas-kinetic method (GKM), resulting in excellent agreement. A similar comparison between analytical and computational results of small perturbation growth is performed at the incompressible (zero Mach number) limit, again leading to excellent agreement. The study accomplishes two important goals: it (i) contrasts the small perturbation evolution in Poiseuille flows at extreme Mach numbers and (ii) provides important verification of the GKM simulation scheme.

Parallel Simulation of Unsteady Turbulent Flames

NASA Technical Reports Server (NTRS)

Menon, Suresh

1996-01-01

Time-accurate simulation of turbulent flames in high Reynolds number flows is a challenging task since both fluid dynamics and combustion must be modeled accurately. To numerically simulate this phenomenon, very large computer resources (both time and memory) are required. Although current vector supercomputers are capable of providing adequate resources for simulations of this nature, the high cost and their limited availability, makes practical use of such machines less than satisfactory. At the same time, the explicit time integration algorithms used in unsteady flow simulations often possess a very high degree of parallelism, making them very amenable to efficient implementation on large-scale parallel computers. Under these circumstances, distributed memory parallel computers offer an excellent near-term solution for greatly increased computational speed and memory, at a cost that may render the unsteady simulations of the type discussed above more feasible and affordable.This paper discusses the study of unsteady turbulent flames using a simulation algorithm that is capable of retaining high parallel efficiency on distributed memory parallel architectures. Numerical studies are carried out using large-eddy simulation (LES). In LES, the scales larger than the grid are computed using a time- and space-accurate scheme, while the unresolved small scales are modeled using eddy viscosity based subgrid models. This is acceptable for the moment/energy closure since the small scales primarily provide a dissipative mechanism for the energy transferred from the large scales. However, for combustion to occur, the species must first undergo mixing at the small scales and then come into molecular contact. Therefore, global models cannot be used. Recently, a new model for turbulent combustion was developed, in which the combustion is modeled, within the subgrid (small-scales) using a methodology that simulates the mixing and the molecular transport and the chemical kinetics within each LES grid cell. Finite-rate kinetics can be included without any closure and this approach actually provides a means to predict the turbulent rates and the turbulent flame speed. The subgrid combustion model requires resolution of the local time scales associated with small-scale mixing, molecular diffusion and chemical kinetics and, therefore, within each grid cell, a significant amount of computations must be carried out before the large-scale (LES resolved) effects are incorporated. Therefore, this approach is uniquely suited for parallel processing and has been implemented on various systems such as: Intel Paragon, IBM SP-2, Cray T3D and SGI Power Challenge (PC) using the system independent Message Passing Interface (MPI) compiler. In this paper, timing data on these machines is reported along with some characteristic results.

Enhanced Sampling of Molecular Dynamics Simulations of a Polyalanine Octapeptide: Effects of the Periodic Boundary Conditions on Peptide Conformation.

PubMed

Kasahara, Kota; Sakuraba, Shun; Fukuda, Ikuo

2018-03-08

We investigate the problem of artifacts caused by the periodic boundary conditions (PBC) used in molecular simulation studies. Despite the long history of simulations with PBCs, the existence of measurable artifacts originating from PBCs applied to inherently nonperiodic physical systems remains controversial. Specifically, these artifacts appear as differences between simulations of the same system but with different simulation-cell sizes. Earlier studies have implied that, even in the simple case of a small model peptide in water, sampling inefficiency is a major obstacle to understanding these artifacts. In this study, we have resolved the sampling issue using the replica exchange molecular dynamics (REMD) enhanced-sampling method to explore PBC artifacts. Explicitly solvated zwitterionic polyalanine octapeptides with three different cubic-cells, having dimensions of L = 30, 40, and 50 Å, were investigated to elucidate the differences with 64 replica × 500 ns REMD simulations using the AMBER parm99SB force field. The differences among them were not large overall, and the results for the L = 30 and 40 Å simulations in the conformational free energy landscape were found to be very similar at room temperature. However, a small but statistically significant difference was seen for L = 50 Å. We observed that extended conformations were slightly overstabilized in the smaller systems. The origin of these artifacts is discussed by comparison to an electrostatic calculation method without PBCs.

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

ERIC Educational Resources Information Center

Scott, Fraser J.

2014-01-01

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

The Oxidation of Iron: Experiment, Simulation, and Analysis in Introductory Chemistry

ERIC Educational Resources Information Center

Schubert, Frederic E.

2015-01-01

In this exercise, an actual chemical reaction, oxidation of iron in air, is studied along with a related analogue simulation of that reaction. The rusting of steel wool is carried out as a class effort. The parallel simulation is performed by students working in small groups. The analogue for the reacting gas is a countable set of discrete marble…

Towards European-scale convection-resolving climate simulations with GPUs: a study with COSMO 4.19

NASA Astrophysics Data System (ADS)

Leutwyler, David; Fuhrer, Oliver; Lapillonne, Xavier; Lüthi, Daniel; Schär, Christoph

2016-09-01

The representation of moist convection in climate models represents a major challenge, due to the small scales involved. Using horizontal grid spacings of O(1km), convection-resolving weather and climate models allows one to explicitly resolve deep convection. However, due to their extremely demanding computational requirements, they have so far been limited to short simulations and/or small computational domains. Innovations in supercomputing have led to new hybrid node designs, mixing conventional multi-core hardware and accelerators such as graphics processing units (GPUs). One of the first atmospheric models that has been fully ported to these architectures is the COSMO (Consortium for Small-scale Modeling) model.Here we present the convection-resolving COSMO model on continental scales using a version of the model capable of using GPU accelerators. The verification of a week-long simulation containing winter storm Kyrill shows that, for this case, convection-parameterizing simulations and convection-resolving simulations agree well. Furthermore, we demonstrate the applicability of the approach to longer simulations by conducting a 3-month-long simulation of the summer season 2006. Its results corroborate the findings found on smaller domains such as more credible representation of the diurnal cycle of precipitation in convection-resolving models and a tendency to produce more intensive hourly precipitation events. Both simulations also show how the approach allows for the representation of interactions between synoptic-scale and meso-scale atmospheric circulations at scales ranging from 1000 to 10 km. This includes the formation of sharp cold frontal structures, convection embedded in fronts and small eddies, or the formation and organization of propagating cold pools. Finally, we assess the performance gain from using heterogeneous hardware equipped with GPUs relative to multi-core hardware. With the COSMO model, we now use a weather and climate model that has all the necessary modules required for real-case convection-resolving regional climate simulations on GPUs.

Student Recognition of Visual Affordances: Supporting Use of Physics Simulations in Whole Class and Small Group Settings

ERIC Educational Resources Information Center

Stephens, A. Lynn

2012-01-01

The purpose of this study is to investigate student interactions with simulations, and teacher support of those interactions, within naturalistic high school physics classroom settings. This study focuses on data from two lesson sequences that were conducted in several physics classrooms. The lesson sequences were conducted in a whole class…

Tidal interaction of small satellite galaxies with spiral primaries

NASA Technical Reports Server (NTRS)

Byrd, Gene G.

1988-01-01

The interaction of the disks of spiral galaxies and small companions is discussed. The gravitational drag effects of the disk on small satellites are of particular interest. Studies of the Andromeda Galaxy and its satellites, M32 and NGC 205, reveal the usefulness of few-body test-particle simulations in explaining many features of spiral galaxies and their satellites.

CHARACTERIZATION OF EMISSIONS FROM THE SIMULATED OPEN BURNING OF SCRAP TIRES

EPA Science Inventory

The report gives results of a small-scale combustion study, designed to collect, identify, and quantify products emitted during the simulated open burning of scrap tires. Fixed combustion gas, volatile and semi-volatile organic, particulate, and airborne metals data were collecte...

A Spiking Neural Simulator Integrating Event-Driven and Time-Driven Computation Schemes Using Parallel CPU-GPU Co-Processing: A Case Study.

PubMed

Naveros, Francisco; Luque, Niceto R; Garrido, Jesús A; Carrillo, Richard R; Anguita, Mancia; Ros, Eduardo

2015-07-01

Time-driven simulation methods in traditional CPU architectures perform well and precisely when simulating small-scale spiking neural networks. Nevertheless, they still have drawbacks when simulating large-scale systems. Conversely, event-driven simulation methods in CPUs and time-driven simulation methods in graphic processing units (GPUs) can outperform CPU time-driven methods under certain conditions. With this performance improvement in mind, we have developed an event-and-time-driven spiking neural network simulator suitable for a hybrid CPU-GPU platform. Our neural simulator is able to efficiently simulate bio-inspired spiking neural networks consisting of different neural models, which can be distributed heterogeneously in both small layers and large layers or subsystems. For the sake of efficiency, the low-activity parts of the neural network can be simulated in CPU using event-driven methods while the high-activity subsystems can be simulated in either CPU (a few neurons) or GPU (thousands or millions of neurons) using time-driven methods. In this brief, we have undertaken a comparative study of these different simulation methods. For benchmarking the different simulation methods and platforms, we have used a cerebellar-inspired neural-network model consisting of a very dense granular layer and a Purkinje layer with a smaller number of cells (according to biological ratios). Thus, this cerebellar-like network includes a dense diverging neural layer (increasing the dimensionality of its internal representation and sparse coding) and a converging neural layer (integration) similar to many other biologically inspired and also artificial neural networks.

A framework to simulate small shallow inland water bodies in semi-arid regions

NASA Astrophysics Data System (ADS)

Abbasi, Ali; Ohene Annor, Frank; van de Giesen, Nick

2017-12-01

In this study, a framework for simulating the flow field and heat transfer processes in small shallow inland water bodies has been developed. As the dynamics and thermal structure of these water bodies are crucial in studying the quality of stored water , and in assessing the heat fluxes from their surfaces as well, the heat transfer and temperature simulations were modeled. The proposed model is able to simulate the full 3-D water flow and heat transfer in the water body by applying complex and time varying boundary conditions. In this model, the continuity, momentum and temperature equations together with the turbulence equations, which comprise the buoyancy effect, have been solved. This model is built on the Reynolds Averaged Navier Stokes (RANS) equations with the widely used Boussinesq approach to solve the turbulence issues of the flow field. Micrometeorological data were obtained from an Automatic Weather Station (AWS) installed on the site and combined with field bathymetric measurements for the model. In the framework developed, a simple, applicable and generalizable approach is proposed for preparing the geometry of small shallow water bodies using coarsely measured bathymetry. All parts of the framework are based on open-source tools, which is essential for developing countries.

Piloted simulation study of a balloon-assisted deployment of an aircraft at high altitude

NASA Technical Reports Server (NTRS)

Murray, James; Moes, Timothy; Norlin, Ken; Bauer, Jeffrey; Geenen, Robert; Moulton, Bryan; Hoang, Stephen

1992-01-01

A piloted simulation was used to study the feasibility of a balloon assisted deployment of a research aircraft at high altitude. In the simulation study, an unmanned, modified sailplane was carried to 110,000 ft with a high altitude balloon and released in a nose down attitude. A remote pilot controlled the aircraft through a pullout and then executed a zoom climb to a trimmed, 1 g flight condition. A small parachute was used to limit the Mach number during the pullout to avoid adverse transonic effects. The use of small rocket motor was studied for increasing the maximum attainable altitude. Aerodynamic modifications to the basic sailplane included applying supercritical airfoil gloves over the existing wing and tail surfaces. The aerodynamic model of the simulated aircraft was based on low Reynolds number wind tunnel tests and computational techniques, and included large Mach number and Reynolds number effects at high altitude. Parametric variations were performed to study the effects of launch altitude, gross weight, Mach number limit, and parachute size on the maximum attainable stabilized altitude. A test altitude of approx. 95,000 ft was attained, and altitudes in excess of 100,000 ft was attained.

Quantifying substructures in Hubble Frontier Field clusters: comparison with ΛCDM simulations

DOE PAGES

Mohammed, Irshad; Saha, Prasenjit; Williams, Liliya L. R.; ...

2016-04-13

The Hubble Frontier Fields (HFF) are six clusters of galaxies, all showing indications of recent mergers, which have recently been observed for lensed images. As such they are the natural laboratories to study the merging history of galaxy clusters. In this work, we explore the 2D power spectrum of the mass distributionmore » $$P_{\\rm M}(k)$$ as a measure of substructure. We compare $$P_{\\rm M}(k)$$ of these clusters (obtained using strong gravitational lensing) to that of $$\\Lambda$$CDM simulated clusters of similar mass. In order to compute lensing $$P_{\\rm M}(k)$$, we produced free-form lensing mass reconstructions of HFF clusters, without any light traces mass (LTM) assumption. Moreover, the inferred power at small scales tends to be larger if (i)~the cluster is at lower redshift, and/or (ii)~there are deeper observations and hence more lensed images. In contrast, lens reconstructions assuming LTM show higher power at small scales even with fewer lensed images; it appears the small scale power in the LTM reconstructions is dominated by light information, rather than the lensing data. The average lensing derived $$P_{\\rm M}(k)$$ shows lower power at small scales as compared to that of simulated clusters at redshift zero, both dark-matter only and hydrodynamical. The possible reasons are: (i)~the available strong lensing data are limited in their effective spatial resolution on the mass distribution, (ii)~HFF clusters have yet to build the small scale power they would have at $$z\\sim 0$$, or (iii)~simulations are somehow overestimating the small scale power.« less

IAPSA 2 small-scale system specification

NASA Technical Reports Server (NTRS)

Cohen, Gerald C.; Torkelson, Thomas C.

1990-01-01

The details of a hardware implementation of a representative small scale flight critical system is described using Advanced Information Processing System (AIPS) building block components and simulated sensor/actuator interfaces. The system was used to study application performance and reliability issues during both normal and faulted operation.

3D electrostatic gyrokinetic electron and fully kinetic ion simulation of lower-hybrid drift instability of Harris current sheet

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

Wang, Zhenyu; Lin, Yu; Wang, Xueyi

The eigenmode stability properties of three-dimensional lower-hybrid-drift-instabilities (LHDI) in a Harris current sheet with a small but finite guide magnetic field have been systematically studied by employing the gyrokinetic electron and fully kinetic ion (GeFi) particle-in-cell (PIC) simulation model with a realistic ion-to-electron mass ratio m i/m e. In contrast to the fully kinetic PIC simulation scheme, the fast electron cyclotron motion and plasma oscillations are systematically removed in the GeFi model, and hence one can employ the realistic m i/m e. The GeFi simulations are benchmarked against and show excellent agreement with both the fully kinetic PIC simulation and the analytical eigenmode theory. Our studies indicate that, for small wavenumbers, ky, along the current direction, the most unstable eigenmodes are peaked at the location wheremore » $$\\vec{k}$$• $$\\vec{B}$$ =0, consistent with previous analytical and simulation studies. Here, $$\\vec{B}$$ is the equilibrium magnetic field and $$\\vec{k}$$ is the wavevector perpendicular to the nonuniformity direction. As ky increases, however, the most unstable eigenmodes are found to be peaked at $$\\vec{k}$$ •$$\\vec{B}$$ ≠0. Additionally, the simulation results indicate that varying m i/m e, the current sheet width, and the guide magnetic field can affect the stability of LHDI. Simulations with the varying mass ratio confirm the lower hybrid frequency and wave number scalings.« less

3D electrostatic gyrokinetic electron and fully kinetic ion simulation of lower-hybrid drift instability of Harris current sheet

DOE PAGES

Wang, Zhenyu; Lin, Yu; Wang, Xueyi; ...

2016-07-07

The eigenmode stability properties of three-dimensional lower-hybrid-drift-instabilities (LHDI) in a Harris current sheet with a small but finite guide magnetic field have been systematically studied by employing the gyrokinetic electron and fully kinetic ion (GeFi) particle-in-cell (PIC) simulation model with a realistic ion-to-electron mass ratio m i/m e. In contrast to the fully kinetic PIC simulation scheme, the fast electron cyclotron motion and plasma oscillations are systematically removed in the GeFi model, and hence one can employ the realistic m i/m e. The GeFi simulations are benchmarked against and show excellent agreement with both the fully kinetic PIC simulation and the analytical eigenmode theory. Our studies indicate that, for small wavenumbers, ky, along the current direction, the most unstable eigenmodes are peaked at the location wheremore » $$\\vec{k}$$• $$\\vec{B}$$ =0, consistent with previous analytical and simulation studies. Here, $$\\vec{B}$$ is the equilibrium magnetic field and $$\\vec{k}$$ is the wavevector perpendicular to the nonuniformity direction. As ky increases, however, the most unstable eigenmodes are found to be peaked at $$\\vec{k}$$ •$$\\vec{B}$$ ≠0. Additionally, the simulation results indicate that varying m i/m e, the current sheet width, and the guide magnetic field can affect the stability of LHDI. Simulations with the varying mass ratio confirm the lower hybrid frequency and wave number scalings.« less

Research on Multi Hydrological Models Applicability and Modelling Data Uncertainty Analysis for Flash Flood Simulation in Hilly Area

NASA Astrophysics Data System (ADS)

Ye, L.; Wu, J.; Wang, L.; Song, T.; Ji, R.

2017-12-01

Flooding in small-scale watershed in hilly area is characterized by short time periods and rapid rise and recession due to the complex underlying surfaces, various climate type and strong effect of human activities. It is almost impossible for a single hydrological model to describe the variation of flooding in both time and space accurately for all the catchments in hilly area because the hydrological characteristics can vary significantly among different catchments. In this study, we compare the performance of 5 hydrological models with varying degrees of complexity for simulation of flash flood for 14 small-scale watershed in China in order to find the relationship between the applicability of the hydrological models and the catchments characteristics. Meanwhile, given the fact that the hydrological data is sparse in hilly area, the effect of precipitation data, DEM resolution and their interference on the uncertainty of flood simulation is also illustrated. In general, the results showed that the distributed hydrological model (HEC-HMS in this study) performed better than the lumped hydrological models. Xinajiang and API models had good simulation for the humid catchments when long-term and continuous rainfall data is provided. Dahuofang model can simulate the flood peak well while the runoff generation module is relatively poor. In addition, the effect of diverse modelling data on the simulations is not simply superposed, and there is a complex interaction effect among different modelling data. Overall, both the catchment hydrological characteristics and modelling data situation should be taken into consideration in order to choose the suitable hydrological model for flood simulation for small-scale catchment in hilly area.

Fatigue Tests with Random Flight Simulation Loading

NASA Technical Reports Server (NTRS)

Schijve, J.

1972-01-01

Crack propagation was studied in a full-scale wing structure under different simulated flight conditions. Omission of low-amplitude gust cycles had a small effect on the crack rate. Truncation of the infrequently occurring high-amplitude gust cycles to a lower level had a noticeably accelerating effect on crack growth. The application of fail-safe load (100 percent limit load) effectively stopped subsequent crack growth under resumed flight-simulation loading. In another flight-simulation test series on sheet specimens, the variables studied are the design stress level and the cyclic frequency of the random gust loading. Inflight mean stresses vary from 5.5 to 10.0 kg/sq mm. The effect of the stress level is larger for the 2024 alloy than for the 7075 alloy. Three frequencies were employed: namely, 10 cps, 1 cps, and 0.1 cps. The frequency effect was small. The advantages and limitations of flight-simulation tests are compared with those of alternative test procedures such as constant-amplitude tests, program tests, and random-load tests. Various testing purposes are considered. The variables of flight-simulation tests are listed and their effects are discussed. A proposal is made for performing systematic flight-simulation tests in such a way that the compiled data may be used as a source of reference.

Development of Electrothermal Pulsed Plasma Thrusters for Osaka-Institute-of-Technology Electric-Rocket-Engine onboard Small Space Ship

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

Ishii, Yushuke; Yamamoto, Tsuyoshi; Yamada, Minetsugu

2008-12-31

The Project of Osaka-Institute-of-Technology Electric-Rocket-Engine onboard Small Space Ship (PROITERES) was started at Osaka Institute of Technology. In PROITERES, a 10-kg small satellite with electrothermal pulsed plasma thrusters (PPTs), named JOSHO, will be launched in 2010. The main mission is powered flight of small satellite by electric thruster itself. Electrothermal PPTs were studied with both experiments and numerical simulations. An electrothermal PPT with a side-fed propellant feeding mechanism achieved a total impulse of 3.6 Ns with a repetitive 10000-shot operation. An unsteady numerical simulation showed the existence of considerable amount of ablation delaying to the discharge. However, it was alsomore » shown that this phenomenon should not be regarded as the 'late time ablation' for electrothermal PPTs.« less

The Study of Small Groups and Microevolution: A Project for Physical Anthropology.

ERIC Educational Resources Information Center

Rice, Patricia C.

1985-01-01

Describes a hands-on project in which anthropology students play the role of professional physical anthropologist in collecting and analyzing data on a small group of contemporary humans. Use of simulated data to represent ancestral populations results in an analysis of microevolution. (KH)

SU-E-T-101: Determination and Comparison of Correction Factors Obtained for TLDs in Small Field Lung Heterogenous Phantom Using Acuros XB and EGSnrc

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

Soh, R; Lee, J; Harianto, F

Purpose: To determine and compare the correction factors obtained for TLDs in 2 × 2cm{sup 2} small field in lung heterogenous phantom using Acuros XB (AXB) and EGSnrc. Methods: This study will simulate the correction factors due to the perturbation of TLD-100 chips (Harshaw/Thermoscientific, 3 × 3 × 0.9mm{sup 3}, 2.64g/cm{sup 3}) in small field lung medium for Stereotactic Body Radiation Therapy (SBRT). A physical lung phantom was simulated by a 14cm thick composite cork phantom (0.27g/cm{sup 3}, HU:-743 ± 11) sandwiched between 4cm thick Plastic Water (CIRS,Norfolk). Composite cork has been shown to be a good lung substitute materialmore » for dosimetric studies. 6MV photon beam from Varian Clinac iX (Varian Medical Systems, Palo Alto, CA) with field size 2 × 2cm{sup 2} was simulated. Depth dose profiles were obtained from the Eclipse treatment planning system Acuros XB (AXB) and independently from DOSxyznrc, EGSnrc. Correction factors was calculated by the ratio of unperturbed to perturbed dose. Since AXB has limitations in simulating actual material compositions, EGSnrc will also simulate the AXB-based material composition for comparison to the actual lung phantom. Results: TLD-100, with its finite size and relatively high density, causes significant perturbation in 2 × 2cm{sup 2} small field in a low lung density phantom. Correction factors calculated by both EGSnrc and AXB was found to be as low as 0.9. It is expected that the correction factor obtained by EGSnrc wlll be more accurate as it is able to simulate the actual phantom material compositions. AXB have a limited material library, therefore it only approximates the composition of TLD, Composite cork and Plastic water, contributing to uncertainties in TLD correction factors. Conclusion: It is expected that the correction factors obtained by EGSnrc will be more accurate. Studies will be done to investigate the correction factors for higher energies where perturbation may be more pronounced.« less

OVERALL MASS TRANSFER COEFFICIENT FOR POLLUTANT EMISSIONS FROM SMALL WATER POOLS UNDER SIMULATED INDOOR ENVIRONMENTAL CONDITIONS

EPA Science Inventory

Small chamber tests were conducted to experimentally determine the overall mass transfer coefficient for pollutant emissions from still water under simulated indoor-residential or occupational-environmental conditions. Fourteen tests were conducted in small environmental chambers...

NASA's Marshall Space Flight Center Recent Studies and Technology Developments in the Area of SSA/Orbital Debris

NASA Technical Reports Server (NTRS)

Wiegmann, Bruce M.; Hovater, Mary; Kos, Larry

2012-01-01

NASA/MSFC has been investigating the various aspects of the growing orbital debris problem since early 2009. Data shows that debris ranging in size from 5 mm to 10 cm presents the greatest threat to operational spacecraft today. Therefore, MSFC has focused its efforts on small orbital debris. Using off-the-shelf analysis packages, like the ESA MASTER software, analysts at MSFC have begun to characterize the small debris environment in LEO to support several spacecraft concept studies and hardware test programs addressing the characterization, mitigation, and ultimate removal, if necessary, of small debris. The Small Orbital Debris Active Removal (SODAR) architectural study investigated the overall effectiveness of removing small orbital debris from LEO using a low power, space-based laser. The Small Orbital Debris Detection, Acquisition, and Tracking (SODDAT) conceptual technology demonstration spacecraft was developed to address the challenges of in-situ small orbital debris environment classification including debris observability and instrument requirements for small debris observation. Work is underway at MSFC in the areas of hardware and testing. By combining off the shelf digital video technology, telescope lenses, and advanced video image FPGA processing, MSFC is building a breadboard of a space based, passive orbital tracking camera that can detect and track faint objects (including small debris, satellites, rocket bodies, and NEOs) at ranges of tens to hundreds of kilometers and speeds in excess of 15 km/sec,. MSFC is also sponsoring the development of a one-of-a-kind Dynamic Star Field Simulator with a high resolution large monochrome display and a custom collimator capable of projecting realistic star images with simple orbital debris spots (down to star magnitude 11-12) into a passive orbital detection and tracking system with simulated real-time angular motions of the vehicle mounted sensor. The dynamic star field simulator can be expanded for multiple sensors (including advanced star trackers), real-time vehicle pointing inputs, and more complex orbital debris images. This system is also adaptable to other sensor optics, missions, and installed sensor testing.

Determining erosion relevant soil characteristics with a small-scale rainfall simulator

NASA Astrophysics Data System (ADS)

Schindewolf, M.; Schmidt, J.

2009-04-01

The use of soil erosion models is of great importance in soil and water conservation. Routine application of these models on the regional scale is not at least limited by the high parameter demands. Although the EROSION 3D simulation model is operating with a comparable low number of parameters, some of the model input variables could only be determined by rainfall simulation experiments. The existing data base of EROSION 3D was created in the mid 90s based on large-scale rainfall simulation experiments on 22x2m sized experimental plots. Up to now this data base does not cover all soil and field conditions adequately. Therefore a new campaign of experiments would be essential to produce additional information especially with respect to the effects of new soil management practices (e.g. long time conservation tillage, non tillage). The rainfall simulator used in the actual campaign consists of 30 identic modules, which are equipped with oscillating rainfall nozzles. Veejet 80/100 (Spraying Systems Co., Wheaton, IL) are used in order to ensure best possible comparability to natural rainfalls with respect to raindrop size distribution and momentum transfer. Central objectives of the small-scale rainfall simulator are - effectively application - provision of comparable results to large-scale rainfall simulation experiments. A crucial problem in using the small scale simulator is the restriction on rather small volume rates of surface runoff. Under this conditions soil detachment is governed by raindrop impact. Thus impact of surface runoff on particle detachment cannot be reproduced adequately by a small-scale rainfall simulator With this problem in mind this paper presents an enhanced small-scale simulator which allows a virtual multiplication of the plot length by feeding additional sediment loaded water to the plot from upstream. Thus is possible to overcome the plot length limited to 3m while reproducing nearly similar flow conditions as in rainfall experiments on standard plots. The simulator is extensively applied to plots of different soil types, crop types and management systems. The comparison with existing data sets obtained by large-scale rainfall simulations show that results can adequately be reproduced by the applied combination of small-scale rainfall simulator and sediment loaded water influx.

Performance and evaluation of small construction safety training simulations.

PubMed

Wojcik, S M; Kidd, P S; Parshall, M B; Struttmann, T W

2003-06-01

Back- and fall-related injuries occur frequently in construction and are costly in terms of workers' compensation claims and lost productivity. Interventions are needed that address the susceptibility to these injuries. The purpose of this study was to develop and test a safety training intervention for small construction companies (

Training the elderly in pedestrian safety: Transfer effect between two virtual reality simulation devices.

PubMed

Maillot, Pauline; Dommes, Aurélie; Dang, Nguyen-Thong; Vienne, Fabrice

2017-02-01

A virtual-reality training program has been developed to help older pedestrians make safer street-crossing decisions in two-way traffic situations. The aim was to develop a small-scale affordable and transportable simulation device that allowed transferring effects to a full-scale device involving actual walking. 20 younger adults and 40 older participants first participated in a pre-test phase to assess their street crossings using both full-scale and small-scale simulation devices. Then, a trained older group (20 participants) completed two 1.5-h training sessions with the small-scale device, whereas an older control group received no training (19 participants). Thereafter, the 39 older trained and untrained participants took part in a 1.5-h post-test phase again with both devices. Pre-test phase results suggested significant differences between both devices in the group of older participants only. Unlike younger participants, older participants accepted more often to cross and had more collisions on the small-scale simulation device than on the full-scale one. Post-test phase results showed that training older participants on the small-scale device allowed a significant global decrease in the percentage of accepted crossings and collisions on both simulation devices. But specific improvements regarding the way participants took into account the speed of approaching cars and vehicles in the far lane were notable only on the full-scale simulation device. The findings suggest that the small-scale simulation device triggers a greater number of unsafe decisions compared to a full-scale one that allows actual crossings. But findings reveal that such a small-scale simulation device could be a good means to improve the safety of street-crossing decisions and behaviors among older pedestrians, suggesting a transfer of learning effect between the two simulation devices, from training people with a miniature device to measuring their specific progress with a full-scale one. Copyright © 2016 Elsevier Ltd. All rights reserved.

SIMULATED IMPACTS OF SMALL-SCALE SPATIAL DISTRIBUTION OF IMPERVIOUS AREA ON RUNOFF RESPONSE OF FIELD-SCALE CATCHMENTS

EPA Science Inventory

Impervious surface is known to negatively affect catchment hydrology through both its extent and spatial distribution. In this study, we empirically quantify via model simulations the impacts of different configurations of impervious surface on watershed response to rainfall. An ...

Agricultural Policy Environmental eXtender simulation of three adjacent row-crop watersheds in the claypan region

USDA-ARS?s Scientific Manuscript database

The Agricultural Policy Environmental Extender (APEX) model can simulate crop yields, and pollutant loadings in whole farms or small watersheds with variety of management practices. The study objectives were to identify sensitive parameters and parameterize, calibrate and validate the APEX model fo...

APEX simulation of runoff and total phosphorous for three adjacent row-crop watersheds with claypan soils

USDA-ARS?s Scientific Manuscript database

The Agricultural Policy Environmental Extender (APEX) model can simulate crop yields, runoff, and the transport of sediment and nutrients in small watersheds that have combinations of farm level landscapes, cropping systems and/or management practices. The objectives of the study were to parameteri...

Software Engineering for Scientific Computer Simulations

NASA Astrophysics Data System (ADS)

Post, Douglass E.; Henderson, Dale B.; Kendall, Richard P.; Whitney, Earl M.

2004-11-01

Computer simulation is becoming a very powerful tool for analyzing and predicting the performance of fusion experiments. Simulation efforts are evolving from including only a few effects to many effects, from small teams with a few people to large teams, and from workstations and small processor count parallel computers to massively parallel platforms. Successfully making this transition requires attention to software engineering issues. We report on the conclusions drawn from a number of case studies of large scale scientific computing projects within DOE, academia and the DoD. The major lessons learned include attention to sound project management including setting reasonable and achievable requirements, building a good code team, enforcing customer focus, carrying out verification and validation and selecting the optimum computational mathematics approaches.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, Timur

1987-01-01

A realistic potential energy function comprising angle dependent terms was employed to describe the potential surface of the N+O2 system. The potential energy parameters were obtained from high level ab-initio results using a nonlinear fitting procedure. It was shown that the potential function is able to reproduce a large number of points on the potential surface with a small rms deviation. A literature survey was conducted to analyze exclusively the status of current small cluster research. This survey turned out to be quite useful in understanding and finding out the existing relationship between theoretical as well as experimental investigative techniques employed by different researchers. Additionally, the importance of the role played by computer simulation in small cluster research, was documented.

Wall Shear Stress Distribution in a Patient-Specific Cerebral Aneurysm Model using Reduced Order Modeling

NASA Astrophysics Data System (ADS)

Han, Suyue; Chang, Gary Han; Schirmer, Clemens; Modarres-Sadeghi, Yahya

2016-11-01

We construct a reduced-order model (ROM) to study the Wall Shear Stress (WSS) distributions in image-based patient-specific aneurysms models. The magnitude of WSS has been shown to be a critical factor in growth and rupture of human aneurysms. We start the process by running a training case using Computational Fluid Dynamics (CFD) simulation with time-varying flow parameters, such that these parameters cover the range of parameters of interest. The method of snapshot Proper Orthogonal Decomposition (POD) is utilized to construct the reduced-order bases using the training CFD simulation. The resulting ROM enables us to study the flow patterns and the WSS distributions over a range of system parameters computationally very efficiently with a relatively small number of modes. This enables comprehensive analysis of the model system across a range of physiological conditions without the need to re-compute the simulation for small changes in the system parameters.

The evaluation of 6 and 18 MeV electron beams for small animal irradiation

NASA Astrophysics Data System (ADS)

Chao, T. C.; Chen, A. M.; Tu, S. J.; Tung, C. J.; Hong, J. H.; Lee, C. C.

2009-10-01

A small animal irradiator is critical for providing optimal radiation dose distributions for pre-clinical animal studies. This paper focuses on the evaluation of using 6 or 18 MeV electron beams as small animal irradiators. Compared with all other prototypes which use photons to irradiate small animals, an electron irradiator has many advantages in its shallow dose distribution. Two major approaches including simulation and measurement were used to evaluate the feasibility of applying electron beams in animal irradiation. These simulations and measurements were taken in three different fields (a 6 cm × 6 cm square field, and 4 mm and 30 mm diameter circular fields) and with two different energies (6 MeV and 18 MeV). A PTW Semiflex chamber in a PTW-MP3 water tank, a PTW Markus chamber type 23343, a PTW diamond detector type 60003 and KODAK XV films were used to measure PDDs, lateral beam profiles and output factors for either optimizing parameters of Monte Carlo simulation or to verify Monte Carlo simulation in small fields. Results show good agreement for comparisons of percentage depth doses (<=2.5% for 6 MeV e; <=1.8% for 18 MeV e) and profiles (FWHM <= 0.5 mm) between simulations and measurements on the 6 cm field. Greater deviation can be observed in the 4 mm field, which is mainly caused by the partial volume effects of the detectors. The FWHM of the profiles for the 18 MeV electron beam is 32.6 mm in the 30 mm field, and 4.7 mm in the 4 mm field at d90. It will take 1-13 min to complete one irradiation of 5-10 Gy. In addition, two different digital phantoms were also constructed, including a homogeneous cylindrical water phantom and a CT-based heterogeneous mouse phantom, and were implemented into Monte Carlo to simulate dose distribution with different electron irradiations.

An Innovative and Successful Simulation Day.

PubMed

Bowling, Ann M; Eismann, Michelle

This article discusses the development of a creative and innovative plan to incorporate independent activities, including skill reviews and scenarios, into a single eight-hour day, using small student groups to enhance the learning process for pediatric nursing students. The simulation day consists of skills activities and pediatric simulation scenarios using the human patient simulator. Using small student groups in simulation captures the students' attention and enhances motivation to learn. The simulation day is a work in progress; appropriate changes are continually being made to improve the simulation experience for students.

Aerodynamic performance of a small vertical axis wind turbine using an overset grid method

NASA Astrophysics Data System (ADS)

Bangga, Galih; Solichin, Mochammad; Daman, Aida; Sa'adiyah, Devy; Dessoky, Amgad; Lutz, Thorsten

2017-08-01

The present paper aims to asses the aerodynamic performance of a small vertical axis wind turbine operating at a small wind speed of 5 m/s for 6 different tip speed ratios (λ=2-7). The turbine consists of two blades constructed using the NACA 0015 airfoil. The study is carried out using computational fluid dynamics (CFD) methods employing an overset grid approach. The (URANS) SST k - ω is used as the turbulence model. For the preliminary study, simulations of the NACA 0015 under static conditions for a broad range of angle of attack and a rotating two-bladed VAWT are carried out. The results are compared with available measurement data and a good agreement is obtained. The simulations demonstrate that the maximum power coefficient attained is 0.45 for λ=4. The aerodynamic loads hysteresis are presented showing that the dynamic stall effect decreases with λ.

Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application

PubMed Central

Boldon, Lauren; Laliberte, Fallon; Liu, Li

2015-01-01

In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics’ equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques. PMID:25721341

Survival outcomes after radiation therapy for stage III non-small-cell lung cancer after adoption of computed tomography-based simulation.

PubMed

Chen, Aileen B; Neville, Bridget A; Sher, David J; Chen, Kun; Schrag, Deborah

2011-06-10

Technical studies suggest that computed tomography (CT) -based simulation improves the therapeutic ratio for thoracic radiation therapy (TRT), although few studies have evaluated its use or impact on outcomes. We used the Surveillance, Epidemiology and End Results (SEER) -Medicare linked data to identify CT-based simulation for TRT among Medicare beneficiaries diagnosed with stage III non-small-cell lung cancer (NSCLC) between 2000 and 2005. Demographic and clinical factors associated with use of CT simulation were identified, and the impact of CT simulation on survival was analyzed by using Cox models and propensity score analysis. The proportion of patients treated with TRT who had CT simulation increased from 2.4% in 1994 to 34.0% in 2000 to 77.6% in 2005. Of the 5,540 patients treated with TRT from 2000 to 2005, 60.1% had CT simulation. Geographic variation was seen in rates of CT simulation, with lower rates in rural areas and in the South and West compared with those in the Northeast and Midwest. Patients treated with chemotherapy were more likely to have CT simulation (65.2% v 51.2%; adjusted odds ratio, 1.67; 95% CI, 1.48 to 1.88; P < .01), although there was no significant association between use of surgery and CT simulation. Controlling for demographic and clinical characteristics, CT simulation was associated with lower risk of death (adjusted hazard ratio, 0.77; 95% CI, 0.73 to 0.82; P < .01) compared with conventional simulation. CT-based simulation has been widely, although not uniformly, adopted for the treatment of stage III NSCLC and is associated with higher survival among patients receiving TRT.

Computational examination of utility scale wind turbine wake interactions

DOE PAGES

Okosun, Tyamo; Zhou, Chenn Q.

2015-07-14

We performed numerical simulations of small, utility scale wind turbine groupings to determine how wakes generated by upstream turbines affect the performance of the small turbine group as a whole. Specifically, various wind turbine arrangements were simulated to better understand how turbine location influences small group wake interactions. The minimization of power losses due to wake interactions certainly plays a significant role in the optimization of wind farms. Since wind turbines extract kinetic energy from the wind, the air passing through a wind turbine decreases in velocity, and turbines downstream of the initial turbine experience flows of lower energy, resultingmore » in reduced power output. Our study proposes two arrangements of turbines that could generate more power by exploiting the momentum of the wind to increase velocity at downstream turbines, while maintaining low wake interactions at the same time. Furthermore, simulations using Computational Fluid Dynamics are used to obtain results much more quickly than methods requiring wind tunnel models or a large scale experimental test.« less

The Reactivation of Motion influences Size Categorization in a Visuo-Haptic Illusion.

PubMed

Rey, Amandine E; Dabic, Stephanie; Versace, Remy; Navarro, Jordan

2016-09-01

People simulate themselves moving when they view a picture, read a sentence, or simulate a situation that involves motion. The simulation of motion has often been studied in conceptual tasks such as language comprehension. However, most of these studies investigated the direct influence of motion simulation on tasks inducing motion. This article investigates whether a mo- tion induced by the reactivation of a dynamic picture can influence a task that did not require motion processing. In a first phase, a dynamic picture and a static picture were systematically presented with a vibrotactile stimulus (high or low frequency). The second phase of the experiment used a priming paradigm in which a vibrotactile stimulus was presented alone and followed by pictures of objects. Participants had to categorize objects as large or small relative to their typical size (simulated size). Results showed that when the target object was preceded by the vibrotactile stimulus previously associated with the dynamic picture, participants perceived all the objects as larger and categorized them more quickly when the objects were typically "large" and more slowly when the objects were typically "small." In light of embodied cognition theories, this bias in participants' perception is assumed to be caused by an induced forward motion. generated by the reactivated dynamic picture, which affects simulation of the size of the objects.

Using Small UAS for Mission Simulation, Science Validation, and Definition

NASA Astrophysics Data System (ADS)

Abakians, H.; Donnellan, A.; Chapman, B. D.; Williford, K. H.; Francis, R.; Ehlmann, B. L.; Smith, A. T.

2017-12-01

Small Unmanned Aerial Systems (sUAS) are increasingly being used across JPL and NASA for science data collection, mission simulation, and mission validation. They can also be used as proof of concept for development of autonomous capabilities for Earth and planetary exploration. sUAS are useful for reconstruction of topography and imagery for a variety of applications ranging from fault zone morphology, Mars analog studies, geologic mapping, photometry, and estimation of vegetation structure. Imagery, particularly multispectral imagery can be used for identifying materials such as fault lithology or vegetation type. Reflectance maps can be produced for wetland or other studies. Topography and imagery observations are useful in radar studies such as from UAVSAR or the future NISAR mission to validate 3D motions and to provide imagery in areas of disruption where the radar measurements decorrelate. Small UAS are inexpensive to operate, reconfigurable, and agile, making them a powerful platform for validating mission science measurements, and also for providing surrogate data for existing or future missions.

Effect of simulated transport stress on the rat small intestine: A morphological and gene expression study.

PubMed

Wan, Changrong; Yin, Peng; Xu, Xiaolong; Liu, Mingjiang; He, Shasha; Song, Shixiu; Liu, Fenghua; Xu, Jianqin

2014-04-01

The present study investigated the effects of simulated transport stress on morphology and gene expression in the small intestine of laboratory rats. Sprague Dawley rats were subjected to 35°C and 0.1×g on a constant temperature shaker for physiological, biochemical, morphological and microarray analysis before and after treatment. The treatment induced obvious stress responses with significant decreases in body weight (P<0.01), increases in rectal temperature, serum corticosterone (CORT), serum glucose (GLU), creatine kinase (CK) and lactate dehydrogenase (LDH) levels (P<0.01), as well as expression of Hsp27/70/90 mRNA (P<0.05; P<0.01). The rat jejunum was severely damaged and apoptotic after mimicking transport stress, which may mainly be related to cell death, oxidation reduction and hormone imbalance determined by microarray analysis. The bioinformatics analysis from the present study would provide insight into the potential mechanisms underlying transport stress-induced injury in the rat small intestine. Copyright © 2014 Elsevier Ltd. All rights reserved.

Monte Carlo simulations of the dose from imaging with GE eXplore 120 micro-CT using GATE

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

Bretin, Florian; Bahri, Mohamed Ali; Luxen, André

Purpose: Small animals are increasingly used as translational models in preclinical imaging studies involving microCT, during which the subjects can be exposed to large amounts of radiation. While the radiation levels are generally sublethal, studies have shown that low-level radiation can change physiological parameters in mice. In order to rule out any influence of radiation on the outcome of such experiments, or resulting deterministic effects in the subjects, the levels of radiation involved need to be addressed. The aim of this study was to investigate the radiation dose delivered by the GE eXplore 120 microCT non-invasively using Monte Carlo simulationsmore » in GATE and to compare results to previously obtained experimental values. Methods: Tungsten X-ray spectra were simulated at 70, 80, and 97 kVp using an analytical tool and their half-value layers were simulated for spectra validation against experimentally measured values of the physical X-ray tube. A Monte Carlo model of the microCT system was set up and four protocols that are regularly applied to live animal scanning were implemented. The computed tomography dose index (CTDI) inside a PMMA phantom was derived and multiple field of view acquisitions were simulated using the PMMA phantom, a representative mouse and rat. Results: Simulated half-value layers agreed with experimentally obtained results within a 7% error window. The CTDI ranged from 20 to 56 mGy and closely matched experimental values. Derived organ doses in mice reached 459 mGy in bones and up to 200 mGy in soft tissue organs using the highest energy protocol. Dose levels in rats were lower due to the increased mass of the animal compared to mice. The uncertainty of all dose simulations was below 14%. Conclusions: Monte Carlo simulations proved a valuable tool to investigate the 3D dose distribution in animals from microCT. Small animals, especially mice (due to their small volume), receive large amounts of radiation from the GE eXplore 120 microCT, which might alter physiological parameters in a longitudinal study setup.« less

NASA Simulation Shows Ocean Turbulence in the North Atlantic

NASA Image and Video Library

2018-02-21

This image shows a simulated snapshot of ocean turbulence in the North Atlantic Ocean in March 2012, from a groundbreaking super-high-resolution global ocean simulation (approximately 1.2 miles, or 2 kilometers, horizontal resolution) developed at JPL (http://wwwcvs.mitgcm.org/viewvc/MITgcm/MITgcm_contrib/llc_hires/llc_4320/). The colors represent the magnitude of surface relative vorticity, a measure of the spin of fluid parcels. The image emphasizes fast-rotating, small-scale (defined here as 6.2 to 31-mile, or 10 to 50 kilometer, range) turbulence, especially during the winter. High levels of relative vorticity caused by small-scale turbulence are believed to strongly transport heat and carbon vertically in the ocean. The image appears in a study (Su et al. 2018), entitled "Ocean submesoscales as a key component of the global heat budget," published recently in Nature Communications. The study suggests that upper-ocean small-scale turbulence transports heat upward in the ocean at a level five times larger than larger-scale heat transport by ocean eddies, significantly affecting the exchange of heat between the ocean interior and atmosphere. Such interactions have a crucial impact on the Earth's climate. A movie is available at https://photojournal.jpl.nasa.gov/catalog/PIA22256

Addressing small sample size bias in multiple-biomarker trials: Inclusion of biomarker-negative patients and Firth correction.

PubMed

Habermehl, Christina; Benner, Axel; Kopp-Schneider, Annette

2018-03-01

In recent years, numerous approaches for biomarker-based clinical trials have been developed. One of these developments are multiple-biomarker trials, which aim to investigate multiple biomarkers simultaneously in independent subtrials. For low-prevalence biomarkers, small sample sizes within the subtrials have to be expected, as well as many biomarker-negative patients at the screening stage. The small sample sizes may make it unfeasible to analyze the subtrials individually. This imposes the need to develop new approaches for the analysis of such trials. With an expected large group of biomarker-negative patients, it seems reasonable to explore options to benefit from including them in such trials. We consider advantages and disadvantages of the inclusion of biomarker-negative patients in a multiple-biomarker trial with a survival endpoint. We discuss design options that include biomarker-negative patients in the study and address the issue of small sample size bias in such trials. We carry out a simulation study for a design where biomarker-negative patients are kept in the study and are treated with standard of care. We compare three different analysis approaches based on the Cox model to examine if the inclusion of biomarker-negative patients can provide a benefit with respect to bias and variance of the treatment effect estimates. We apply the Firth correction to reduce the small sample size bias. The results of the simulation study suggest that for small sample situations, the Firth correction should be applied to adjust for the small sample size bias. Additional to the Firth penalty, the inclusion of biomarker-negative patients in the analysis can lead to further but small improvements in bias and standard deviation of the estimates. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of output factor for 6 MV small photon beam: comparison between Monte Carlo simulation technique and microDiamond detector

NASA Astrophysics Data System (ADS)

Krongkietlearts, K.; Tangboonduangjit, P.; Paisangittisakul, N.

2016-03-01

In order to improve the life's quality for a cancer patient, the radiation techniques are constantly evolving. Especially, the two modern techniques which are intensity modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT) are quite promising. They comprise of many small beam sizes (beamlets) with various intensities to achieve the intended radiation dose to the tumor and minimal dose to the nearby normal tissue. The study investigates whether the microDiamond detector (PTW manufacturer), a synthetic single crystal diamond detector, is suitable for small field output factor measurement. The results were compared with those measured by the stereotactic field detector (SFD) and the Monte Carlo simulation (EGSnrc/BEAMnrc/DOSXYZ). The calibration of Monte Carlo simulation was done using the percentage depth dose and dose profile measured by the photon field detector (PFD) of the 10×10 cm2 field size with 100 cm SSD. Comparison of the values obtained from the calculations and measurements are consistent, no more than 1% difference. The output factors obtained from the microDiamond detector have been compared with those of SFD and Monte Carlo simulation, the results demonstrate the percentage difference of less than 2%.

Quantitative computer simulations of extraterrestrial processing operations

NASA Technical Reports Server (NTRS)

Vincent, T. L.; Nikravesh, P. E.

1989-01-01

The automation of a small, solid propellant mixer was studied. Temperature control is under investigation. A numerical simulation of the system is under development and will be tested using different control options. Control system hardware is currently being put into place. The construction of mathematical models and simulation techniques for understanding various engineering processes is also studied. Computer graphics packages were utilized for better visualization of the simulation results. The mechanical mixing of propellants is examined. Simulation of the mixing process is being done to study how one can control for chaotic behavior to meet specified mixing requirements. An experimental mixing chamber is also being built. It will allow visual tracking of particles under mixing. The experimental unit will be used to test ideas from chaos theory, as well as to verify simulation results. This project has applications to extraterrestrial propellant quality and reliability.

The nonlinear Galerkin method: A multi-scale method applied to the simulation of homogeneous turbulent flows

NASA Technical Reports Server (NTRS)

Debussche, A.; Dubois, T.; Temam, R.

1993-01-01

Using results of Direct Numerical Simulation (DNS) in the case of two-dimensional homogeneous isotropic flows, the behavior of the small and large scales of Kolmogorov like flows at moderate Reynolds numbers are first analyzed in detail. Several estimates on the time variations of the small eddies and the nonlinear interaction terms were derived; those terms play the role of the Reynolds stress tensor in the case of LES. Since the time step of a numerical scheme is determined as a function of the energy-containing eddies of the flow, the variations of the small scales and of the nonlinear interaction terms over one iteration can become negligible by comparison with the accuracy of the computation. Based on this remark, a multilevel scheme which treats differently the small and the large eddies was proposed. Using mathematical developments, estimates of all the parameters involved in the algorithm, which then becomes a completely self-adaptive procedure were derived. Finally, realistic simulations of (Kolmorov like) flows over several eddy-turnover times were performed. The results are analyzed in detail and a parametric study of the nonlinear Galerkin method is performed.

Scale issues in soil hydrology related to measurement and simulation: A case study in Colorado

USDA-ARS?s Scientific Manuscript database

State variables, such as soil water content (SWC), are typically measured or inferred at very small scales while being simulated at larger scales relevant to spatial management or hillslope areas. Thus there is an implicit spatial disparity that is often ignored. Surface runoff, on the other hand, ...

Process and Learning Outcomes from Remotely-Operated, Simulated, and Hands-on Student Laboratories

ERIC Educational Resources Information Center

Corter, James E.; Esche, Sven K.; Chassapis, Constantin; Ma, Jing; Nickerson, Jeffrey V.

2011-01-01

A large-scale, multi-year, randomized study compared learning activities and outcomes for hands-on, remotely-operated, and simulation-based educational laboratories in an undergraduate engineering course. Students (N = 458) worked in small-group lab teams to perform two experiments involving stress on a cantilever beam. Each team conducted the…

Exploring the Lived Experiences of Participants in Simulation-Based Learning Activities

ERIC Educational Resources Information Center

Beard, Rachael

2013-01-01

There is currently a small body of research on the experiences of participants, both facilitators and learners, during simulated mock codes (cardiac arrest) in the healthcare setting. This study was based on a practitioner's concerns that mock codes are facilitated differently among educators, mock codes are not aligned with andragogy theory of…

Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation.

PubMed

Heck, Alexander; Woiczikowski, P Benjamin; Kubař, Tomáš; Giese, Bernd; Elstner, Marcus; Steinbrecher, Thomas B

2012-02-23

Charge transfer within and between biomolecules remains a highly active field of biophysics. Due to the complexities of real systems, model compounds are a useful alternative to study the mechanistic fundamentals of charge transfer. In recent years, such model experiments have been underpinned by molecular simulation methods as well. In this work, we study electron hole transfer in helical model peptides by means of molecular dynamics simulations. A theoretical framework to extract Marcus parameters of charge transfer from simulations is presented. We find that the peptides form stable helical structures with sequence dependent small deviations from ideal PPII helices. We identify direct exposure of charged side chains to solvent as a cause of high reorganization energies, significantly larger than typical for electron transfer in proteins. This, together with small direct couplings, makes long-range superexchange electron transport in this system very slow. In good agreement with experiment, direct transfer between the terminal amino acid side chains can be dicounted in favor of a two-step hopping process if appropriate bridging groups exist. © 2012 American Chemical Society

SMR Re-Scaling and Modeling for Load Following Studies

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

Hoover, K.; Wu, Q.; Bragg-Sitton, S.

2016-11-01

This study investigates the creation of a new set of scaling parameters for the Oregon State University Multi-Application Small Light Water Reactor (MASLWR) scaled thermal hydraulic test facility. As part of a study being undertaken by Idaho National Lab involving nuclear reactor load following characteristics, full power operations need to be simulated, and therefore properly scaled. Presented here is the scaling analysis and plans for RELAP5-3D simulation.

Towards improved parameterization of a macroscale hydrologic model in a discontinuous permafrost boreal forest ecosystem

DOE PAGES

Endalamaw, Abraham; Bolton, W. Robert; Young-Robertson, Jessica M.; ...

2017-09-14

Modeling hydrological processes in the Alaskan sub-arctic is challenging because of the extreme spatial heterogeneity in soil properties and vegetation communities. Nevertheless, modeling and predicting hydrological processes is critical in this region due to its vulnerability to the effects of climate change. Coarse-spatial-resolution datasets used in land surface modeling pose a new challenge in simulating the spatially distributed and basin-integrated processes since these datasets do not adequately represent the small-scale hydrological, thermal, and ecological heterogeneity. The goal of this study is to improve the prediction capacity of mesoscale to large-scale hydrological models by introducing a small-scale parameterization scheme, which bettermore » represents the spatial heterogeneity of soil properties and vegetation cover in the Alaskan sub-arctic. The small-scale parameterization schemes are derived from observations and a sub-grid parameterization method in the two contrasting sub-basins of the Caribou Poker Creek Research Watershed (CPCRW) in Interior Alaska: one nearly permafrost-free (LowP) sub-basin and one permafrost-dominated (HighP) sub-basin. The sub-grid parameterization method used in the small-scale parameterization scheme is derived from the watershed topography. We found that observed soil thermal and hydraulic properties – including the distribution of permafrost and vegetation cover heterogeneity – are better represented in the sub-grid parameterization method than the coarse-resolution datasets. Parameters derived from the coarse-resolution datasets and from the sub-grid parameterization method are implemented into the variable infiltration capacity (VIC) mesoscale hydrological model to simulate runoff, evapotranspiration (ET), and soil moisture in the two sub-basins of the CPCRW. Simulated hydrographs based on the small-scale parameterization capture most of the peak and low flows, with similar accuracy in both sub-basins, compared to simulated hydrographs based on the coarse-resolution datasets. On average, the small-scale parameterization scheme improves the total runoff simulation by up to 50 % in the LowP sub-basin and by up to 10 % in the HighP sub-basin from the large-scale parameterization. This study shows that the proposed sub-grid parameterization method can be used to improve the performance of mesoscale hydrological models in the Alaskan sub-arctic watersheds.« less

Towards improved parameterization of a macroscale hydrologic model in a discontinuous permafrost boreal forest ecosystem

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

Endalamaw, Abraham; Bolton, W. Robert; Young-Robertson, Jessica M.

Modeling hydrological processes in the Alaskan sub-arctic is challenging because of the extreme spatial heterogeneity in soil properties and vegetation communities. Nevertheless, modeling and predicting hydrological processes is critical in this region due to its vulnerability to the effects of climate change. Coarse-spatial-resolution datasets used in land surface modeling pose a new challenge in simulating the spatially distributed and basin-integrated processes since these datasets do not adequately represent the small-scale hydrological, thermal, and ecological heterogeneity. The goal of this study is to improve the prediction capacity of mesoscale to large-scale hydrological models by introducing a small-scale parameterization scheme, which bettermore » represents the spatial heterogeneity of soil properties and vegetation cover in the Alaskan sub-arctic. The small-scale parameterization schemes are derived from observations and a sub-grid parameterization method in the two contrasting sub-basins of the Caribou Poker Creek Research Watershed (CPCRW) in Interior Alaska: one nearly permafrost-free (LowP) sub-basin and one permafrost-dominated (HighP) sub-basin. The sub-grid parameterization method used in the small-scale parameterization scheme is derived from the watershed topography. We found that observed soil thermal and hydraulic properties – including the distribution of permafrost and vegetation cover heterogeneity – are better represented in the sub-grid parameterization method than the coarse-resolution datasets. Parameters derived from the coarse-resolution datasets and from the sub-grid parameterization method are implemented into the variable infiltration capacity (VIC) mesoscale hydrological model to simulate runoff, evapotranspiration (ET), and soil moisture in the two sub-basins of the CPCRW. Simulated hydrographs based on the small-scale parameterization capture most of the peak and low flows, with similar accuracy in both sub-basins, compared to simulated hydrographs based on the coarse-resolution datasets. On average, the small-scale parameterization scheme improves the total runoff simulation by up to 50 % in the LowP sub-basin and by up to 10 % in the HighP sub-basin from the large-scale parameterization. This study shows that the proposed sub-grid parameterization method can be used to improve the performance of mesoscale hydrological models in the Alaskan sub-arctic watersheds.« less

Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation

NASA Astrophysics Data System (ADS)

Hudson, Brian D.; George, Ashley R.; Ford, Martyn G.; Livingstone, David J.

1992-04-01

Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.

Dynamic system simulation of small satellite projects

NASA Astrophysics Data System (ADS)

Raif, Matthias; Walter, Ulrich; Bouwmeester, Jasper

2010-11-01

A prerequisite to accomplish a system simulation is to have a system model holding all necessary project information in a centralized repository that can be accessed and edited by all parties involved. At the Institute of Astronautics of the Technische Universitaet Muenchen a modular approach for modeling and dynamic simulation of satellite systems has been developed called dynamic system simulation (DySyS). DySyS is based on the platform independent description language SysML to model a small satellite project with respect to the system composition and dynamic behavior. A library of specific building blocks and possible relations between these blocks have been developed. From this library a system model of the satellite of interest can be created. A mapping into a C++ simulation allows the creation of an executable system model with which simulations are performed to observe the dynamic behavior of the satellite. In this paper DySyS is used to model and simulate the dynamic behavior of small satellites, because small satellite projects can act as a precursor to demonstrate the feasibility of a system model since they are less complex compared to a large scale satellite project.

Formation and characterization of simulated small droplet icing clouds

NASA Technical Reports Server (NTRS)

Ingebo, R. D.

1986-01-01

Two pneumatic two-fluid atomizers operating at high liquid and gas pressures produced water sprays that simulated small droplet clouds for use in studying icing effects on aircraft performance. To measure median volume diameter, MVD or D sub v.5, of small droplet water sprays, a scattered-light scanning instrument was developed. Drop size data agreed fairly well with calculated values at water and nitrogen pressures of 60 and 20 psig, respectively, and at water and nitrogen pressures of 250 and 100 psig, respectively, but not very well at intermediate values of water and nitrogen pressure. MVD data were correlated with D sub 0, W sub N, and W sub w, i.e., orifice diameter, nitrogen, and water flowrate, respectively, to give the expression for MVD in microns.

Cohesion of Mm- to Cm-Sized Asteroid Simulant Grains: An Experimental Study

NASA Astrophysics Data System (ADS)

Brisset, Julie; Colwell, Joshua E.; Dove, Adrienne; Jarmak, Stephanie; Anderson, Seamus

2017-10-01

The regolith covering the surfaces of asteroids and planetary satellites is very different from terrestrial soil particles and subject to environmental conditions very different from what is found on Earth. The loose, unconsolidated granular material has angular-shaped grains and a broad size distribution. On small and airless bodies (<10 km), the solar wind leads to a depletion of fine grains (<100µm) on the surface. Ground observations of the two asteroids currently targeted by spacecraft, Ryugu (Hayabusa-2) and Bennu (OSIRIS-REx), indicate that their surfaces could be covered in mm- to cm-sized regolith grains. As these small bodies have surface gravity levels below 10-5g, g being the Earth surface gravity, the cohesion behavior of the regolith grains will dictate the asteroid’s surface morphology and its response to impact or spacecraft contact.Previous laboratory experiments on low-velocity impacts into regolith simulant with grain sizes <250 µm have revealed a transition of the grain behavior from a gravity-dominated regime to a cohesion-dominated regime when the local gravity level reaches values below 10-3g. This is in good agreement with analytical and simulation studies for these grain sizes. From the expected grain sizes at the surfaces of Ryugu and Bennu, we have now focused on larger grain sizes ranging from mm to cm. We have carried out a series of experiments to study the cohesion behavior of such larger grains of asteroid regolith simulant. The simulant used was CI Orgueil of Deep Space Industries. Experiments included laboratory tabletop avalanching, compression and shear force measurements, as well as low-velocity impacts under microgravity.Our goal is to determine if the grain size distribution has an influence on the cohesion behavior of the regolith and if we can validate numerical simulation results with experimental measurements. We will discuss the implications of our results for sample return or landing missions to small bodies such as asteroids or Martian moons.

Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines.

PubMed

Zhang, Xinyuan; Zheng, Nan; Rosania, Gus R

2008-09-01

Cell-based molecular transport simulations are being developed to facilitate exploratory cheminformatic analysis of virtual libraries of small drug-like molecules. For this purpose, mathematical models of single cells are built from equations capturing the transport of small molecules across membranes. In turn, physicochemical properties of small molecules can be used as input to simulate intracellular drug distribution, through time. Here, with mathematical equations and biological parameters adjusted so as to mimic a leukocyte in the blood, simulations were performed to analyze steady state, relative accumulation of small molecules in lysosomes, mitochondria, and cytosol of this target cell, in the presence of a homogenous extracellular drug concentration. Similarly, with equations and parameters set to mimic an intestinal epithelial cell, simulations were also performed to analyze steady state, relative distribution and transcellular permeability in this non-target cell, in the presence of an apical-to-basolateral concentration gradient. With a test set of ninety-nine monobasic amines gathered from the scientific literature, simulation results helped analyze relationships between the chemical diversity of these molecules and their intracellular distributions.

Minding Your Own Small Business. Simulation Game 1.

ERIC Educational Resources Information Center

Athena Corp., Bethesda, MD.

Designed as an integral part of a one-semester course in small business ownership and management for high school students, this first of two simulation games is intended to be introduced after the students have received a general introduction to the principles of small business ownership and management. The game is divided into two…

Design simulations for a small emittance 2.7-cell photo-cathode rf-gun in jector

NASA Astrophysics Data System (ADS)

Yongzhang, Huang

1997-05-01

In order to produce the electron bunch with small emittance which is the key issue in the so-called SASE studies, the design studies on a two-and-half cell photocathode rf-gun has been conducted. The rf gun injector is optimized by using the code of Par mela. As a main result, the optimum is found to be a 2.7-cell cavity. The geometry and the coupling scheme of the requested cavity is studied in more detail with the codes of Mafia and Superfish. The beam iris of each cells is enlarged in order to wide n the mode separations. For the purpose of cancelling the influence of the coupling iris upon the field symmetry, the so-called symmetrical double-side input coupler is studied. The coupler will be assembled to the second cell and the critical matchin g has been achieved in the Mafia-T3 simulation. With this cavity, the final normalized rms emittance reaches the value of 0.81πmm-mrad at a charge of 1nC in the Parmela simulation.

GATE Simulations of Small Animal SPECT for Determination of Scatter Fraction as a Function of Object Size

NASA Astrophysics Data System (ADS)

Konik, Arda; Madsen, Mark T.; Sunderland, John J.

2012-10-01

In human emission tomography, combined PET/CT and SPECT/CT cameras provide accurate attenuation maps for sophisticated scatter and attenuation corrections. Having proven their potential, these scanners are being adapted for small animal imaging using similar correction approaches. However, attenuation and scatter effects in small animal imaging are substantially less than in human imaging. Hence, the value of sophisticated corrections is not obvious for small animal imaging considering the additional cost and complexity of these methods. In this study, using GATE Monte Carlo package, we simulated the Inveon small animal SPECT (single pinhole collimator) scanner to find the scatter fractions of various sizes of the NEMA-mouse (diameter: 2-5.5 cm , length: 7 cm), NEMA-rat (diameter: 3-5.5 cm, length: 15 cm) and MOBY (diameter: 2.1-5.5 cm, length: 3.5-9.1 cm) phantoms. The simulations were performed for three radionuclides commonly used in small animal SPECT studies:99mTc (140 keV), 111In (171 keV 90% and 245 keV 94%) and 125I (effective 27.5 keV). For the MOBY phantoms, the total Compton scatter fractions ranged (over the range of phantom sizes) from 4-10% for 99mTc (126-154 keV), 7-16% for 111In (154-188 keV), 3-7% for 111In (220-270 keV) and 17-30% for 125I (15-45 keV) including the scatter contributions from the tungsten collimator, lead shield and air (inside and outside the camera heads). For the NEMA-rat phantoms, the scatter fractions ranged from 10-15% (99mTc), 17-23% 111In: 154-188 keV), 8-12% (111In: 220-270 keV) and 32-40% (125I). Our results suggest that energy window methods based on solely emission data are sufficient for all mouse and most rat studies for 99mTc and 111In. However, more sophisticated methods may be needed for 125I.

Instrumented Architectural Simulation System

NASA Technical Reports Server (NTRS)

Delagi, B. A.; Saraiya, N.; Nishimura, S.; Byrd, G.

1987-01-01

Simulation of systems at an architectural level can offer an effective way to study critical design choices if (1) the performance of the simulator is adequate to examine designs executing significant code bodies, not just toy problems or small application fragements, (2) the details of the simulation include the critical details of the design, (3) the view of the design presented by the simulator instrumentation leads to useful insights on the problems with the design, and (4) there is enough flexibility in the simulation system so that the asking of unplanned questions is not suppressed by the weight of the mechanics involved in making changes either in the design or its measurement. A simulation system with these goals is described together with the approach to its implementation. Its application to the study of a particular class of multiprocessor hardware system architectures is illustrated.

Estimating the Error of an Analog Quantum Simulator by Additional Measurements

NASA Astrophysics Data System (ADS)

Schwenk, Iris; Zanker, Sebastian; Reiner, Jan-Michael; Leppäkangas, Juha; Marthaler, Michael

2017-12-01

We study an analog quantum simulator coupled to a reservoir with a known spectral density. The reservoir perturbs the quantum simulation by causing decoherence. The simulator is used to measure an operator average, which cannot be calculated using any classical means. Since we cannot predict the result, it is difficult to estimate the effect of the environment. Especially, it is difficult to resolve whether the perturbation is small or if the actual result of the simulation is in fact very different from the ideal system we intend to study. Here, we show that in specific systems a measurement of additional correlators can be used to verify the reliability of the quantum simulation. The procedure only requires additional measurements on the quantum simulator itself. We demonstrate the method theoretically in the case of a single spin connected to a bosonic environment.

Monte-Carlo simulations of a coarse-grained model for α-oligothiophenes

NASA Astrophysics Data System (ADS)

Almutairi, Amani; Luettmer-Strathmann, Jutta

The interfacial layer of an organic semiconductor in contact with a metal electrode has important effects on the performance of thin-film devices. However, the structure of this layer is not easy to model. Oligothiophenes are small, π-conjugated molecules with applications in organic electronics that also serve as small-molecule models for polythiophenes. α-hexithiophene (6T) is a six-ring molecule, whose adsorption on noble metal surfaces has been studied extensively (see, e.g., Ref.). In this work, we develop a coarse-grained model for α-oligothiophenes. We describe the molecules as linear chains of bonded, discotic particles with Gay-Berne potential interactions between non-bonded ellipsoids. We perform Monte Carlo simulations to study the structure of isolated and adsorbed molecules

Bridging the condensation-collision size gap: a direct numerical simulation of continuous droplet growth in turbulent clouds

NASA Astrophysics Data System (ADS)

Chen, Sisi; Yau, Man-Kong; Bartello, Peter; Xue, Lulin

2018-05-01

In most previous direct numerical simulation (DNS) studies on droplet growth in turbulence, condensational growth and collisional growth were treated separately. Studies in recent decades have postulated that small-scale turbulence may accelerate droplet collisions when droplets are still small when condensational growth is effective. This implies that both processes should be considered simultaneously to unveil the full history of droplet growth and rain formation. This paper introduces the first direct numerical simulation approach to explicitly study the continuous droplet growth by condensation and collisions inside an adiabatic ascending cloud parcel. Results from the condensation-only, collision-only, and condensation-collision experiments are compared to examine the contribution to the broadening of droplet size distribution (DSD) by the individual process and by the combined processes. Simulations of different turbulent intensities are conducted to investigate the impact of turbulence on each process and on the condensation-induced collisions. The results show that the condensational process promotes the collisions in a turbulent environment and reduces the collisions when in still air, indicating a positive impact of condensation on turbulent collisions. This work suggests the necessity of including both processes simultaneously when studying droplet-turbulence interaction to quantify the turbulence effect on the evolution of cloud droplet spectrum and rain formation.

Use of the 1991 ASCOT field study data in a mesoscale model employing a four-dimensional data assimilation technique

NASA Astrophysics Data System (ADS)

Fast, Jerome D.; Osteen, B. Lance

In this study, a four-dimensional data assimilation technique based on Newtonian relaxation is incorporated into the Colorado State University (CSU) Regional Atmospheric Modeling System (RAMS) and evaluated using data taken from one experiment of the US Department of Energy's (DOE) 1991 Atmospheric Studies in COmplex Terrain (ASCOT) field study along the front range of the Rockies in Colorado. The main objective of this study is to determine the ability of the model to predict small-scale circulations influenced by terrain, such as drainage flows, and assess the impact of data assimilation on the numerical results. In contrast to previous studies in which the smallest horizontal grid spacing was 10 km and 8 km, data assimilation is applied in this study to domains with a horizontal grid spacing as small as 1 km. The prognostic forecasts made by RAMS are evaluated by comparing simulations that employ static initial conditions, with simulations that incorporate continuous data assimilation, and data assimilation for a fixed period of time (dynamic initialization). This paper will also elaborate on the application and limitation of the Newtonian relaxation technique in limited-area mesoscale models with a relatively small grid spacing.

The influence of Monte Carlo source parameters on detector design and dose perturbation in small field dosimetry

NASA Astrophysics Data System (ADS)

Charles, P. H.; Crowe, S. B.; Kairn, T.; Knight, R.; Hill, B.; Kenny, J.; Langton, C. M.; Trapp, J. V.

2014-03-01

To obtain accurate Monte Carlo simulations of small radiation fields, it is important model the initial source parameters (electron energy and spot size) accurately. However recent studies have shown that small field dosimetry correction factors are insensitive to these parameters. The aim of this work is to extend this concept to test if these parameters affect dose perturbations in general, which is important for detector design and calculating perturbation correction factors. The EGSnrc C++ user code cavity was used for all simulations. Varying amounts of air between 0 and 2 mm were deliberately introduced upstream to a diode and the dose perturbation caused by the air was quantified. These simulations were then repeated using a range of initial electron energies (5.5 to 7.0 MeV) and electron spot sizes (0.7 to 2.2 FWHM). The resultant dose perturbations were large. For example 2 mm of air caused a dose reduction of up to 31% when simulated with a 6 mm field size. However these values did not vary by more than 2 % when simulated across the full range of source parameters tested. If a detector is modified by the introduction of air, one can be confident that the response of the detector will be the same across all similar linear accelerators and the Monte Carlo modelling of each machine is not required.

Scatter characterization and correction for simultaneous multiple small-animal PET imaging.

PubMed

Prasad, Rameshwar; Zaidi, Habib

2014-04-01

The rapid growth and usage of small-animal positron emission tomography (PET) in molecular imaging research has led to increased demand on PET scanner's time. One potential solution to increase throughput is to scan multiple rodents simultaneously. However, this is achieved at the expense of deterioration of image quality and loss of quantitative accuracy owing to enhanced effects of photon attenuation and Compton scattering. The purpose of this work is, first, to characterize the magnitude and spatial distribution of the scatter component in small-animal PET imaging when scanning single and multiple rodents simultaneously and, second, to assess the relevance and evaluate the performance of scatter correction under similar conditions. The LabPET™-8 scanner was modelled as realistically as possible using Geant4 Application for Tomographic Emission Monte Carlo simulation platform. Monte Carlo simulations allow the separation of unscattered and scattered coincidences and as such enable detailed assessment of the scatter component and its origin. Simple shape-based and more realistic voxel-based phantoms were used to simulate single and multiple PET imaging studies. The modelled scatter component using the single-scatter simulation technique was compared to Monte Carlo simulation results. PET images were also corrected for attenuation and the combined effect of attenuation and scatter on single and multiple small-animal PET imaging evaluated in terms of image quality and quantitative accuracy. A good agreement was observed between calculated and Monte Carlo simulated scatter profiles for single- and multiple-subject imaging. In the LabPET™-8 scanner, the detector covering material (kovar) contributed the maximum amount of scatter events while the scatter contribution due to lead shielding is negligible. The out-of field-of-view (FOV) scatter fraction (SF) is 1.70, 0.76, and 0.11% for lower energy thresholds of 250, 350, and 400 keV, respectively. The increase in SF ranged between 25 and 64% when imaging multiple subjects (three to five) of different size simultaneously in comparison to imaging a single subject. The spill-over ratio (SOR) increases with increasing the number of subjects in the FOV. Scatter correction improved the SOR for both water and air cold compartments of single and multiple imaging studies. The recovery coefficients for different body parts of the mouse whole-body and rat whole-body anatomical models were improved for multiple imaging studies following scatter correction. The magnitude and spatial distribution of the scatter component in small-animal PET imaging of single and multiple subjects simultaneously were characterized, and its impact was evaluated in different situations. Scatter correction improves PET image quality and quantitative accuracy for single rat and simultaneous multiple mice and rat imaging studies, whereas its impact is insignificant in single mouse imaging.

An application of sedimentation simulation in Tahe oilfield

NASA Astrophysics Data System (ADS)

Tingting, He; Lei, Zhao; Xin, Tan; Dongxu, He

2017-12-01

The braided river delta develops in Triassic low oil formation in the block 9 of Tahe oilfield, but its sedimentation evolution process is unclear. By using sedimentation simulation technology, sedimentation process and distribution of braided river delta are studied based on the geological parameters including sequence stratigraphic division, initial sedimentation environment, relative lake level change and accommodation change, source supply and sedimentary transport pattern. The simulation result shows that the error rate between strata thickness of simulation and actual strata thickness is small, and the single well analysis result of simulation is highly consistent with the actual analysis, which can prove that the model is reliable. The study area belongs to braided river delta retrogradation evolution process, which provides favorable basis for fine reservoir description and prediction.

Accuracy in contouring of small and low contrast lesions: Comparison between diagnostic quality computed tomography scanner and computed tomography simulation scanner-A phantom study

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

Ho, Yick Wing, E-mail: mpr@hksh.com; Wong, Wing Kei Rebecca; Yu, Siu Ki

2012-01-01

To evaluate the accuracy in detection of small and low-contrast regions using a high-definition diagnostic computed tomography (CT) scanner compared with a radiotherapy CT simulation scanner. A custom-made phantom with cylindrical holes of diameters ranging from 2-9 mm was filled with 9 different concentrations of contrast solution. The phantom was scanned using a 16-slice multidetector CT simulation scanner (LightSpeed RT16, General Electric Healthcare, Milwaukee, WI) and a 64-slice high-definition diagnostic CT scanner (Discovery CT750 HD, General Electric Healthcare). The low-contrast regions of interest (ROIs) were delineated automatically upon their full width at half maximum of the CT number profile inmore » Hounsfield units on a treatment planning workstation. Two conformal indexes, CI{sub in}, and CI{sub out}, were calculated to represent the percentage errors of underestimation and overestimation in the automated contours compared with their actual sizes. Summarizing the conformal indexes of different sizes and contrast concentration, the means of CI{sub in} and CI{sub out} for the CT simulation scanner were 33.7% and 60.9%, respectively, and 10.5% and 41.5% were found for the diagnostic CT scanner. The mean differences between the 2 scanners' CI{sub in} and CI{sub out} were shown to be significant with p < 0.001. A descending trend of the index values was observed as the ROI size increases for both scanners, which indicates an improved accuracy when the ROI size increases, whereas no observable trend was found in the contouring accuracy with respect to the contrast levels in this study. Images acquired by the diagnostic CT scanner allow higher accuracy on size estimation compared with the CT simulation scanner in this study. We recommend using a diagnostic CT scanner to scan patients with small lesions (<1 cm in diameter) for radiotherapy treatment planning, especially for those pending for stereotactic radiosurgery in which accurate delineation of small-sized, low-contrast regions is important for dose calculation.« less

Calculating expected DNA remnants from ancient founding events in human population genetics

PubMed Central

Stacey, Andrew; Sheffield, Nathan C; Crandall, Keith A

2008-01-01

Background Recent advancements in sequencing and computational technologies have led to rapid generation and analysis of high quality genetic data. Such genetic data have achieved wide acceptance in studies of historic human population origins and admixture. However, in studies relating to small, recent admixture events, genetic factors such as historic population sizes, genetic drift, and mutation can have pronounced effects on data reliability and utility. To address these issues we conducted genetic simulations targeting influential genetic parameters in admixed populations. Results We performed a series of simulations, adjusting variable values to assess the affect of these genetic parameters on current human population studies and what these studies infer about past population structure. Final mean allele frequencies varied from 0.0005 to over 0.50, depending on the parameters. Conclusion The results of the simulations illustrate that, while genetic data may be sensitive and powerful in large genetic studies, caution must be used when applying genetic information to small, recent admixture events. For some parameter sets, genetic data will not be adequate to detect historic admixture. In such cases, studies should consider anthropologic, archeological, and linguistic data where possible. PMID:18928554

Probing the emitter site of Renilla luciferase using small organic molecules; an attempt to understand the molecular architecture of the emitter site.

PubMed

Salehi, Farajollah; Emamzadeh, Rahman; Nazari, Mahboobeh; Rasa, Seyed Mohammad Mahdi

2016-12-01

Renilla luciferase is a sensitive enzyme and has wide applications in biotechnology such as drug screening. Previous studies have tried to show the catalytic residues, nevertheless, the accurate architecture and molecular behavior of its emitter site remains uncharacterized. In this study, the activity of Renilla luciferase, in the presence of two small organic molecules including dimethyl sulfoxide (DMSO) and isopropanol was considered and the structure was studied by circular dichroism (CD) and fluorescence spectroscopy. Moreover, the interaction of small organic molecules with the Renilla luciferase was studied using molecular dynamics simulations. Kinetics studies showed that at low concentration of DMSO (16.6-66mM) and isopropanol (19.3-76mM) the K m changed and a competitive inhibition pattern was observed. Moreover, spectroscopy studies reveled that the changes of activity of Renilla luciferase in the presence of low concentrations of small organic molecules was not associated with structural collapse or severe changes in the enzyme conformation. Molecular dynamics simulations indicated that DMSO and isopropanol, as probing molecules, were both able to bind to the emitter site and remained with the residues of the emitter site. Based on the probing data, the architecture of the emitter site in the "non-binding" model was proposed. Copyright © 2016 Elsevier B.V. All rights reserved.

Commons Dilemma Choices in Small vs. Large Groups.

ERIC Educational Resources Information Center

Powers, Richard B.; Boyle, William

The purpose of the Commons Game is to teach students how social traps work; that is, that short-term individual gain tends to dominate long-term collective gain. Simulations of Commons Dilemma have grown considerably in the last decade; however, the research has used small face-to-face groups to study behavior in the Commons. To compare the…

The use of computer simulations in whole-class versus small-group settings

NASA Astrophysics Data System (ADS)

Smetana, Lara Kathleen

This study explored the use of computer simulations in a whole-class as compared to small-group setting. Specific consideration was given to the nature and impact of classroom conversations and interactions when computer simulations were incorporated into a high school chemistry course. This investigation fills a need for qualitative research that focuses on the social dimensions of actual classrooms. Participants included a novice chemistry teacher experienced in the use of educational technologies and two honors chemistry classes. The study was conducted in a rural school in the south-Atlantic United States at the end of the fall 2007 semester. The study took place during one instructional unit on atomic structure. Data collection allowed for triangulation of evidence from a variety of sources approximately 24 hours of video- and audio-taped classroom observations, supplemented with the researcher's field notes and analytic journal; miscellaneous classroom artifacts such as class notes, worksheets, and assignments; open-ended pre- and post-assessments; student exit interviews; teacher entrance, exit and informal interviews. Four web-based simulations were used, three of which were from the ExploreLearning collection. Assessments were analyzed using descriptive statistics and classroom observations, artifacts and interviews were analyzed using Erickson's (1986) guidelines for analytic induction. Conversational analysis was guided by methods outlined by Erickson (1982). Findings indicated (a) the teacher effectively incorporated simulations in both settings (b) students in both groups significantly improved their understanding of the chemistry concepts (c) there was no statistically significant difference between groups' achievement (d) there was more frequent exploratory talk in the whole-class group (e) there were more frequent and meaningful teacher-student interactions in the whole-class group (f) additional learning experiences not measured on the assessment resulted from conversations and interactions in the whole-class setting (g) the potential benefits of exploratory talk in the whole-class setting were not fully realized. These findings suggest that both whole-class and small-group settings are appropriate for using computer simulations in science. The effective incorporation of simulations into whole-class instruction may provide a solution to the dilemma of technology penetration versus integration in today's classrooms.

GATE simulation of a new design of pinhole SPECT system for small animal brain imaging

NASA Astrophysics Data System (ADS)

Uzun Ozsahin, D.; Bläckberg, L.; El Fakhri, G.; Sabet, H.

2017-01-01

Small animal SPECT imaging has gained an increased interest over the past decade since it is an excellent tool for developing new drugs and tracers. Therefore, there is a huge effort on the development of cost-effective SPECT detectors with high capabilities. The aim of this study is to simulate the performance characteristics of new designs for a cost effective, stationary SPECT system dedicated to small animal imaging with a focus on mice brain. The conceptual design of this SPECT system platform, Stationary Small Animal SSA-SPECT, is to use many pixelated CsI:TI detector modules with 0.4 mm × 0.4 mm pixels in order to achieve excellent intrinsic detector resolution where each module is backed by a single pinhole collimator with 0.3 mm hole diameter. In this work, we present the simulation results of four variations of the SSA-SPECT platform where the number of detector modules and FOV size is varied while keeping the detector size and collimator hole size constant. Using the NEMA NU-4 protocol, we performed spatial resolution, sensitivity, image quality simulations followed by a Derenzo-like phantom evaluation. The results suggest that all four SSA-SPECT systems can provide better than 0.063% system sensitivity and < 1.5 mm FWHM spatial resolution without resolution recovery or other correction techniques. Specifically, SSA-SPECT-1 showed a system sensitivity of 0.09% in combination with 1.1 mm FWHM spatial resolution.

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic-Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

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

Babarao, Ravichandar; Dai, Sheng; Jiang, Deen

2011-01-01

When all cages are assumed to be accessible, popular force fields such as universal force field (UFF) and DREIDING dramatically overpredicted gas adsorption capacity in two widely studied zeolitic-imidazolate frameworks (ZIFs), ZIF-68 and -69. Instead of adjusting the force-field parameters to match the experiments, herein we show that when the pore topology and accessibility are correctly taken into account, simulations with the standard force fields agree very well with the experiments. Careful inspection shows that ZIF-68 and -69 have two one-dimensional channels, which are not interaccessible to gases. The small channel consists of alternating small (HPR) and medium (GME) cages,more » while the large channel comprises the large (KNO) cages. Our analysis indicates that the small channel is not accessible to gases such as CO{sub 2}. So when the cages in the small channel are intentionally blocked in our simulation, the predicted adsorption capacities of CO{sub 2}, CH{sub 4} and N{sub 2} at room temperature from standard force-field parameters for the framework show excellent agreement with the experimental results. In the case of H{sub 2}, all cages are accessible, so simulation results without cage-blocking show excellent agreement with experiment. Due to the promising potential of ZIFs in gas storage and separation, our work here shows that pore topology and accessibility should be carefully examined to understand how gases adsorb in ZIFs.« less

Simulation of homogeneous condensation of small polyatomic systems in high pressure supersonic nozzle flows using Bhatnagar-Gross-Krook model

NASA Astrophysics Data System (ADS)

Kumar, Rakesh; Levin, Deborah A.

2011-03-01

In the present work, we have simulated the homogeneous condensation of carbon dioxide and ethanol using the Bhatnagar-Gross-Krook based approach. In an earlier work of Gallagher-Rogers et al. [J. Thermophys. Heat Transfer 22, 695 (2008)], it was found that it was not possible to simulate condensation experiments of Wegener et al. [Phys. Fluids 15, 1869 (1972)] using the direct simulation Monte Carlo method. Therefore, in this work, we have used the statistical Bhatnagar-Gross-Krook approach, which was found to be numerically more efficient than direct simulation Monte Carlo method in our previous studies [Kumar et al., AIAA J. 48, 1531 (2010)], to model homogeneous condensation of two small polyatomic systems, carbon dioxide and ethanol. A new weighting scheme is developed in the Bhatnagar-Gross-Krook framework to reduce the computational load associated with the study of homogeneous condensation flows. The solutions obtained by the use of the new scheme are compared with those obtained by the baseline Bhatnagar-Gross-Krook condensation model (without the species weighting scheme) for the condensing flow of carbon dioxide in the stagnation pressure range of 1-5 bars. Use of the new weighting scheme in the present work makes the simulation of homogeneous condensation of ethanol possible. We obtain good agreement between our simulated predictions for homogeneous condensation of ethanol and experiments in terms of the point of condensation onset and the distribution of mass fraction of ethanol condensed along the nozzle centerline.

Glucose oxidase from Penicillium amagasakiense: characterization of the transition state of its denaturation from molecular dynamics simulations.

PubMed

Todde, Guido; Hovmöller, Sven; Laaksonen, Aatto; Mocci, Francesca

2014-10-01

Glucose oxidase (GOx) is a flavoenzyme having applications in food and medical industries. However, GOx, as many other enzymes when extracted from the cells, has relatively short operational lifetimes. Several recent studies (both experimental and theoretical), carried out on small proteins (or small fractions of large proteins), show that a detailed knowledge of how the breakdown process starts and proceeds on molecular level could be of significant help to artificially improve the stability of fragile proteins. We have performed extended molecular dynamics (MD) simulations to study the denaturation of GOx (a protein dimer containing nearly 1200 amino acids) to identify weak points in its structure and in this way gather information to later make it more stable, for example, by mutations. A denaturation of a protein can be simulated by increasing the temperature far above physiological temperature. We have performed a series of MD simulations at different temperatures (300, 400, 500, and 600 K). The exit from the protein's native state has been successfully identified with the clustering method and supported by other methods used to analyze the simulation data. A common set of amino acids is regularly found to initiate the denaturation, suggesting a moiety where the enzyme could be strengthened by a suitable amino acid based modification. © 2014 Wiley Periodicals, Inc.

Monte Carlo Simulation of a 12 MeV Cargo Container Inspection System

NASA Astrophysics Data System (ADS)

Ozcan, Ibrahim; Chandler, Katherine; Spaulding, Randy; Farfan, Eduardo

2007-05-01

After the terrorist events of 9/11, border security has become one of the most important issues in national security due to the large number of cargo containers entering the country. Screening of all cargo containers for nuclear materials should be performed during border inspections. The technical aspects of inspecting cargo containers using electron accelerators have been studied previously. However, the radiological protection aspects involved in these studies have not been fully considered. This screening process may accidentally harm operators, workers, and bystanders; as well as stowaways hiding inside the containers. In this research project, external doses were estimated at various locations near the inspection system. A 12-MeV linear accelerator (LINAC) was used in the experiment. The relationship between the various locations and doses were determined in this simulation. The simulation was performed using MCNPX. To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.NWS07.B2.8

Performance evaluation for pinhole collimators of small gamma camera by MTF and NNPS analysis: Monte Carlo simulation study

NASA Astrophysics Data System (ADS)

Jeon, Hosang; Kim, Hyunduk; Cha, Bo Kyung; Kim, Jong Yul; Cho, Gyuseong; Chung, Yong Hyun; Yun, Jong-Il

2009-06-01

Presently, the gamma camera system is widely used in various medical diagnostic, industrial and environmental fields. Hence, the quantitative and effective evaluation of its imaging performance is essential for design and quality assurance. The National Electrical Manufacturers Association (NEMA) standards for gamma camera evaluation are insufficient to perform sensitive evaluation. In this study, modulation transfer function (MTF) and normalized noise power spectrum (NNPS) will be suggested to evaluate the performance of small gamma camera with changeable pinhole collimators using Monte Carlo simulation. We simulated the system with a cylinder and a disk source, and seven different pinhole collimators from 1- to 4-mm-diameter pinhole with lead. The MTF and NNPS data were obtained from output images and were compared with full-width at half-maximum (FWHM), sensitivity and differential uniformity. In the result, we found that MTF and NNPS are effective and novel standards to evaluate imaging performance of gamma cameras instead of conventional NEMA standards.

Modeling of stochastic motion of bacteria propelled spherical microbeads

NASA Astrophysics Data System (ADS)

Arabagi, Veaceslav; Behkam, Bahareh; Cheung, Eugene; Sitti, Metin

2011-06-01

This work proposes a stochastic dynamic model of bacteria propelled spherical microbeads as potential swimming microrobotic bodies. Small numbers of S. marcescens bacteria are attached with their bodies to surfaces of spherical microbeads. Average-behavior stochastic models that are normally adopted when studying such biological systems are generally not effective for cases in which a small number of agents are interacting in a complex manner, hence a stochastic model is proposed to simulate the behavior of 8-41 bacteria assembled on a curved surface. Flexibility of the flagellar hook is studied via comparing simulated and experimental results for scenarios of increasing bead size and the number of attached bacteria on a bead. Although requiring more experimental data to yield an exact, certain flagellar hook stiffness value, the examined results favor a stiffer flagella. The stochastic model is intended to be used as a design and simulation tool for future potential targeted drug delivery and disease diagnosis applications of bacteria propelled microrobots.

B-scan technique for localization and characterization of fatigue cracks around fastener holes in multi-layered structures

NASA Astrophysics Data System (ADS)

Hopkins, Deborah; Datuin, Marvin; Aldrin, John; Warchol, Mark; Warchol, Lyudmila; Forsyth, David

2018-04-01

The work presented here aims to develop and transition angled-beam shear-wave inspection techniques for crack localization at fastener sites in multi-layer aircraft structures. This requires moving beyond detection to achieve reliable crack location and size, thereby providing invaluable information for maintenance actions and service-life management. The technique presented is based on imaging cracks in "True" B-scans (depth view projected in the sheets along the beam path). The crack traces that contribute to localization in the True B-scans depend on small, diffracted signals from the crack edges and tips that are visible in simulations and experimental data acquired with sufficient gain. The most recent work shows that cracks rotated toward and away from the central ultrasonic beam also yield crack traces in True B-scans that allow localization in simulations, even for large obtuse angles where experimental and simulation results show very small or no indications in the C-scans. Similarly, for two sheets joined by sealant, simulations show that cracks in the second sheet can be located in True B-scans for all locations studied: cracks that intersect the front or back wall of the second sheet, as well as relatively small mid-bore cracks. These results are consistent with previous model verification and sensitivity studies that demonstrate crack localization in True B-scans for a single sheet and cracks perpendicular to the ultrasonic beam.

Boundary between stable and unstable regimes of accretion. Ordered and chaotic unstable regimes

NASA Astrophysics Data System (ADS)

Blinova, A. A.; Romanova, M. M.; Lovelace, R. V. E.

2016-07-01

We present a new study of the Rayleigh-Taylor unstable regime of accretion on to rotating magnetized stars in a set of high grid resolution three-dimensional magnetohydrodynamic simulations performed in low-viscosity discs. We find that the boundary between the stable and unstable regimes is determined almost entirely by the fastness parameter ωs = Ω⋆/ΩK(rm), where Ω⋆ is the angular velocity of the star and ΩK(rm) is the angular velocity of the Keplerian disc at the disc-magnetosphere boundary r = rm. We found that accretion is unstable if ωs ≲ 0.6. Accretion through instabilities is present in stars with different magnetospheric sizes. However, only in stars with relatively small magnetospheres, rm/R⋆ ≲ 7, do the unstable tongues produce chaotic hotspots on the stellar surface and irregular light curves. At even smaller values of the fastness parameter, ωs ≲ 0.45, multiple irregular tongues merge, forming one or two ordered unstable tongues that rotate with the angular frequency of the inner disc. This transition occurs in stars with even smaller magnetospheres, rm/R⋆ ≲ 4.2. Most of our simulations were performed at a small tilt of the dipole magnetosphere, Θ = 5°, and a small viscosity parameter α = 0.02. Test simulations at higher α values show that many more cases become unstable, and the light curves become even more irregular. Test simulations at larger tilts of the dipole Θ show that instability is present, however, accretion in two funnel streams dominates if Θ ≳ 15°. The results of these simulations can be applied to accreting magnetized stars with relatively small magnetospheres: Classical T Tauri stars, accreting millisecond X-ray pulsars, and cataclysmic variables.

Radar cross-section measurements and simulation of a tethered satellite. The small expendable deployer system end-mass payload

NASA Technical Reports Server (NTRS)

Cravey, Robin L.; Fralick, Dion T.; Vedeler, Erik

1995-01-01

The first Small Expendable Deployer System (SEDS-1), a tethered satellite system, was developed by NASA and launched March 29, 1993 as a secondary payload on a United State Air Force (USAF) Delta-2 launch vehicle. The SEDS-1 successfully deployed an instrumented end-mass payload (EMP) on a 20-km nonconducting tether from the second stage of the Delta 2. This paper describes the effort of NASA Langley Research Center's Antenna and Microwave Research Branch to provide assistance to the SEDS Investigators Working Group (IWG) in determining EMP dynamics by analyzing the mission radar skin track data. The radar cross section measurements taken and simulations done for this study are described and comparisons of the measured data with the simulated data for the EMP at 6 GHz are presented.

A galaxy formation cookbook: Recipes and utensils

NASA Astrophysics Data System (ADS)

Katz, Neal Steven

Numerical simulations of hierarchial galaxy formation including gas dynamics are presented. These simulations are conducted using a general-purpose program for evolving self-gravitating systems in three dimensions. The gravitational forces are calculated using a hierarchial tree algorithm while the gas dynamic properties are determined using smoothed particle hydrodynamics. Since in this method the complete thermodynamic state of the gas is known everywhere, dissipational effects can be included by allowing the gas to cool radiatively, using standard cooling curves, and star formation can be prescribed in a physical manner. The simulations model the collapse of isolated constant density perturbations, made of dark and baryonic matter in a 10 to 1 ratio, initially in solid rotation and in Hubble flow. Small scale power is added using the Zel'dovich approximation assuming a power law slope of either -2.5 or 0. The simulations are successful in making systems that resemble spirals and ellipticals. Of the parameters that are investigated - the small scale power amplitude, the initial angular momentum, and the star formation rate - it is the amplitude of the small scale power that is most important in determining the final Hubble type. Systems form through the merger of sub-clumps. The systems with larger small scale power have clumps with higher central densities. Higher density clumps retain their identities longer than lower density clumps and are able to lose more angular momentum. These systems form ellipticals. Spirals form when these clumps are not very distinct and little angular momentum transport occurs. Since the Hubble type is determined by how much small scale power is present when compared to the height of the galaxy-sized peak, the density-morphology relation is easily explained. The formation and equilibrium characteristics of systems formed through dissipationless collapse using similar initial conditions are also studied.

Turbulence- and particle-resolved modeling of self-formed channels

NASA Astrophysics Data System (ADS)

Schmeeckle, M. W.

2016-12-01

A numerical model is presented that combines a large eddy simulation (LES) of turbulent water motion and a discrete element method (DEM) simulation of all sediment particles forming a small alluvial river. All simulations are begun with a relatively narrow and deep channel and a constant body force is applied to the fluid. At very small applied force at the critical shear stress for sediment motion the channel becomes wider and shallower. Transport on the banks becomes very small with larger transport at the center of the channel. However, even the very small bank transport resulted in continued net downslope motion and channel widening; bedload diffusion from higher transport areas of the channel is not sufficient to counteract downslope transport. This simulation will be extended over much longer times to determine whether an equilibrium straight channel with transport is possible without varying the water discharge. Simulations at slightly higher fluid forcing results in the development of alternate bars. Particle size segregation occurs in all simulations at multiple scales. At the smallest scale, turbulent structures induce small scale depressions; larger particles preferentially move to lower elevations of the depressions. Sloping beds at banks and bars also increase size segregation. However, bar translation mixes segregated sediments. Granular modeling of river channels appears to be a fruitful method for testing and developing continuum ideas of channel pattern formation and size segregation.

Turbulence-and particle-resolved modeling of self-formed channels

NASA Astrophysics Data System (ADS)

Schmeeckle, M. W.

2017-12-01

A numerical model is presented that combines a large eddy simulation (LES) of turbulent water motion and a discrete element method (DEM) simulation of all sediment particles forming a small alluvial river. All simulations are begun with a relatively narrow and deep channel and a constant body force is applied to the fluid. At very small applied force at the critical shear stress for sediment motion the channel becomes wider and shallower. Transport on the banks becomes very small with larger transport at the center of the channel. However, even the very small bank transport resulted in continued net downslope motion and channel widening; bedload diffusion from higher transport areas of the channel is not sufficient to counteract downslope transport. This simulation will be extended over much longer times to determine whether an equilibrium straight channel with transport is possible without varying the water discharge. Simulations at slightly higher fluid forcing results in the development of alternate bars. Particle size segregation occurs in all simulations at multiple scales. At the smallest scale, turbulent structures induce small scale depressions; larger particles preferentially move to lower elevations of the depressions. Sloping beds at banks and bars also increase size segregation. However, bar translation mixes segregated sediments. Granular modeling of river channels appears to be a fruitful method for testing and developing continuum ideas of channel pattern formation and size segregation.

Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations.

PubMed

Salvalaglio, Matteo; Tiwary, Pratyush; Maggioni, Giovanni Maria; Mazzotti, Marco; Parrinello, Michele

2016-12-07

Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic supersaturation conditions condensation occurs on time scales that far exceed what can be reached with conventional molecular dynamics methods. Another known problem in this context is the distortion of the free energy profile associated to nucleation due to the small, finite size of typical simulation boxes. In this work the problem of time scale is addressed with a recently developed enhanced sampling method while contextually correcting for finite size effects. We demonstrate our approach by studying the condensation of argon, and showing that characteristic nucleation times of the order of magnitude of hours can be reliably calculated. Nucleation rates spanning a range of 10 orders of magnitude are computed at moderate supersaturation levels, thus bridging the gap between what standard molecular dynamics simulations can do and real physical systems.

Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations

NASA Astrophysics Data System (ADS)

Salvalaglio, Matteo; Tiwary, Pratyush; Maggioni, Giovanni Maria; Mazzotti, Marco; Parrinello, Michele

2016-12-01

Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic supersaturation conditions condensation occurs on time scales that far exceed what can be reached with conventional molecular dynamics methods. Another known problem in this context is the distortion of the free energy profile associated to nucleation due to the small, finite size of typical simulation boxes. In this work the problem of time scale is addressed with a recently developed enhanced sampling method while contextually correcting for finite size effects. We demonstrate our approach by studying the condensation of argon, and showing that characteristic nucleation times of the order of magnitude of hours can be reliably calculated. Nucleation rates spanning a range of 10 orders of magnitude are computed at moderate supersaturation levels, thus bridging the gap between what standard molecular dynamics simulations can do and real physical systems.

Fabrication and evaluation of novel rabbit model cardiovascular simulator with 3D printer

NASA Astrophysics Data System (ADS)

Jang, Min; Lee, Min-Woo; Seo, See-Yoon; Shin, Sang-Hoon

2017-03-01

Simulators allow researchers to study the hemodynamics of the cardiovascular system in a reproducible way without using complicated equations. Previous simulators focused on heart functions. However, a detailed model of the vessels is required to replicate the pulse wave of the arterial system. A computer simulation was used to simplify the arterial branch because producing every small artery is neither possible nor necessary. A 3D-printed zig was used to make a hand-made arterial tree. The simulator that was developed was evaluated by comparing its results to in-vivo data, in terms of the hemodynamic parameters (waveform, augmentation index, impedance, etc.) that were measured at three points: the ascending aorta, the thoracic aorta, and the brachiocephalic artery. The results from the simulator showed good agreement with the in-vivo data. Therefore, this simulator can be used as a research tool for the cardiovascular study of animal models, specifically rabbits.

Exploratory modeling and simulation to support development of motesanib in Asian patients with non-small cell lung cancer based on MONET1 study results.

PubMed

Claret, L; Bruno, R; Lu, J-F; Sun, Y-N; Hsu, C-P

2014-04-01

The motesanib phase III MONET1 study failed to show improvement in overall survival (OS) in non-small cell lung cancer, but a subpopulation of Asian patients had a favorable outcome. We performed exploratory modeling and simulations based on MONET1 data to support further development of motesanib in Asian patients. A model-based estimate of time to tumor growth was the best of tested tumor size response metrics in a multivariate OS model (P < 0.00001) to capture treatment effect (hazard ratio, HR) in Asian patients. Significant independent prognostic factors for OS were baseline tumor size (P < 0.0001), smoking history (P < 0.0001), and ethnicity (P < 0.00001). The model successfully predicted OS distributions and HR in the full population and in Asian patients. Simulations indicated that a phase III study in 500 Asian patients would exceed 80% power to confirm superior efficacy of motesanib combination therapy (expected HR: 0.74), suggesting that motesanib combination therapy may benefit Asian patients.

Orszag Tang vortex - Kinetic study of a turbulent plasma

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

Parashar, T. N.; Servidio, S.; Shay, M. A.

Kinetic evolution of the Orszag-Tang vortex is studied using collisionless hybrid simulations based on particle in cell ions and fluid electrons. In magnetohydrodynamics (MHD) this configuration leads rapidly to broadband turbulence. An earlier study estimated the dissipation in the system. A comparison of MHD and hybrid simulations showed similar behavior at large scales but substantial differences at small scales. The hybrid magnetic energy spectrum shows a break at the scale where Hall term in the Ohm's law becomes important. The protons heat perpendicularly and most of the energy is dissipated through magnetic interactions. Here, the space time structure of themore » system is studied using frequency-wavenumber (k-omega) decomposition. No clear resonances appear, ruling out the cyclotron resonances as a likely candidate for the perpendicular heating. The only distinguishable wave modes present, which constitute a small percentage of total energy, are magnetosonic modes.« less

Output factor determination based on Monte Carlo simulation for small cone field in 10-MV photon beam.

PubMed

Fukata, Kyohei; Sugimoto, Satoru; Kurokawa, Chie; Saito, Akito; Inoue, Tatsuya; Sasai, Keisuke

2018-06-01

The difficulty of measuring output factor (OPF) in a small field has been frequently discussed in recent publications. This study is aimed to determine the OPF in a small field using 10-MV photon beam and stereotactic conical collimator (cone). The OPF was measured by two diode detectors (SFD, EDGE detector) and one micro-ion chamber (PinPoint 3D chamber) in a water phantom. A Monte Carlo simulation using simplified detector model was performed to obtain the correction factor for the detector measurements. About 12% OPF difference was observed in the measurement at the smallest field (7.5 mm diameter) for EDGE detector and PinPoint 3D chamber. By applying the Monte Carlo-based correction factor to the measurement, the maximum discrepancy among the three detectors was reduced to within 3%. The results indicate that determination of OPF in a small field should be carefully performed. Especially, detector choice and appropriate correction factor application are very important in this regard.

Study on Gap Flow Field Simulation in Small Hole Machining of Ultrasonic Assisted EDM

NASA Astrophysics Data System (ADS)

Liu, Yu; Chang, Hao; Zhang, Wenchao; Ma, Fujian; Sha, Zhihua; Zhang, Shengfang

2017-12-01

When machining a small hole with high aspect ratio in EDM, it is hard for the flushing liquid entering the bottom gap and the debris could hardly be removed, which results in the accumulation of debris and affects the machining efficiency and machining accuracy. The assisted ultrasonic vibration can improve the removal of debris in the gap. Based on dynamics simulation software Fluent, a 3D model of debris movement in the gap flow field of EDM small hole machining assisted with side flushing and ultrasonic vibration is established in this paper. When depth to ratio is 3, the laws of different amplitudes and frequencies on debris distribution and removal are quantitatively analysed. The research results show that periodic ultrasonic vibration can promote the movement of debris, which is beneficial to the removal of debris in the machining gap. Compared to traditional small hole machining in EDM, the debris in the machining gap is greatly reduced, which ensures the stability of machining process and improves the machining efficiency.

Design of Power System Architectures for Small Spacecraft Systems

NASA Technical Reports Server (NTRS)

Momoh, James A.; Subramonian, Rama; Dias, Lakshman G.

1996-01-01

The objective of this research is to perform a trade study on several candidate power system architectures for small spacecrafts to be used in NASA's new millennium program. Three initial candidate architectures have been proposed by NASA and two other candidate architectures have been proposed by Howard University. Howard University is currently conducting the necessary analysis, synthesis, and simulation needed to perform the trade studies and arrive at the optimal power system architecture. Statistical, sensitivity and tolerant studies has been performed on the systems. It is concluded from present studies that certain components such as the series regulators, buck-boost converters and power converters can be minimized while retaining the desired functionality of the overall architecture. This in conjunction with battery scalability studies and system efficiency studies have enabled us to develop more economic architectures. Future studies will include artificial neural networks and fuzzy logic to analyze the performance of the systems. Fault simulation studies and fault diagnosis studies using EMTP and artificial neural networks will also be conducted.

Using Reconstructed POD Modes as Turbulent Inflow for LES Wind Turbine Simulations

NASA Astrophysics Data System (ADS)

Nielson, Jordan; Bhaganagar, Kiran; Juttijudata, Vejapong; Sirisup, Sirod

2016-11-01

Currently, in order to get realistic atmospheric effects of turbulence, wind turbine LES simulations require computationally expensive precursor simulations. At times, the precursor simulation is more computationally expensive than the wind turbine simulation. The precursor simulations are important because they capture turbulence in the atmosphere and as stated above, turbulence impacts the power production estimation. On the other hand, POD analysis has been shown to be capable of capturing turbulent structures. The current study was performed to determine the plausibility of using lower dimension models from POD analysis of LES simulations as turbulent inflow to wind turbine LES simulations. The study will aid the wind energy community by lowering the computational cost of full scale wind turbine LES simulations, while maintaining a high level of turbulent information and being able to quickly apply the turbulent inflow to multi turbine wind farms. This will be done by comparing a pure LES precursor wind turbine simulation with simulations that use reduced POD mod inflow conditions. The study shows the feasibility of using lower dimension models as turbulent inflow of LES wind turbine simulations. Overall the power production estimation and velocity field of the wind turbine wake are well captured with small errors.

Microstructure-sensitive small fatigue crack growth assessment. Effect of strain ratio multiaxial strain state and geometric discontinuities

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

Castelluccio, Gustavo M.; McDowell, David L.

Fatigue crack initiation in the high cycle fatigue regime is strongly influenced by microstructural features. Research efforts have usually focused on predicting fatigue resistance against crack incubation without considering the early fatigue crack growth after encountering the first grain boundary. However, a significant fraction of the variability of the total fatigue life can be attributed to growth of small cracks as they encounter the first few grain boundaries, rather than crack formation within the first grain. Our paper builds on the framework previously developed by the authors to assess microstructure-sensitive small fatigue crack formation and early growth under complex loadingmore » conditions. Moreover, the scheme employs finite element simulations that explicitly render grains and crystallographic directions along with simulation of microstructurally small fatigue crack growth from grain to grain. The methodology employs a crystal plasticity algorithm in ABAQUS that was previously calibrated to study fatigue crack initiation in RR1000 Ni-base superalloy. Our work present simulations with non-zero applied mean strains and geometric discontinuities that were not previously considered for calibration. Results exhibit trends similar to those found in experiments for multiple metallic materials, conveying a consistent physical description of fatigue damage phenomena.« less

Microstructure-sensitive small fatigue crack growth assessment. Effect of strain ratio multiaxial strain state and geometric discontinuities

DOE PAGES

Castelluccio, Gustavo M.; McDowell, David L.

2015-09-16

Fatigue crack initiation in the high cycle fatigue regime is strongly influenced by microstructural features. Research efforts have usually focused on predicting fatigue resistance against crack incubation without considering the early fatigue crack growth after encountering the first grain boundary. However, a significant fraction of the variability of the total fatigue life can be attributed to growth of small cracks as they encounter the first few grain boundaries, rather than crack formation within the first grain. Our paper builds on the framework previously developed by the authors to assess microstructure-sensitive small fatigue crack formation and early growth under complex loadingmore » conditions. Moreover, the scheme employs finite element simulations that explicitly render grains and crystallographic directions along with simulation of microstructurally small fatigue crack growth from grain to grain. The methodology employs a crystal plasticity algorithm in ABAQUS that was previously calibrated to study fatigue crack initiation in RR1000 Ni-base superalloy. Our work present simulations with non-zero applied mean strains and geometric discontinuities that were not previously considered for calibration. Results exhibit trends similar to those found in experiments for multiple metallic materials, conveying a consistent physical description of fatigue damage phenomena.« less

Evolution of egoism on semi-directed and undirected Barabási-Albert networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2015-05-01

Through Monte Carlo simulations, we study the evolution of the four strategies: Ethnocentric, altruistic, egoistic and cosmopolitan in one community of individuals. Interactions and reproduction among computational agents are simulated on undirected and semi-directed Barabási-Albert (BA) networks. We study the Hammond-Axelrod (HA) model on undirected and semi-directed BA networks for the asexual reproduction case. With a small modification in the traditional HA model, our simulations showed that egoism wins, differently from other results found in the literature where ethnocentric strategy is common. Here, mechanisms such as reciprocity are absent.

Innovative simulation strategies in education.

PubMed

Aebersold, Michelle; Tschannen, Dana; Bathish, Melissa

2012-01-01

The use of simulation in the undergraduate nursing curriculum is gaining popularity and is becoming a foundation of many nursing programs. The purpose of this paper is to highlight a new simulation teaching strategy, virtual reality (VR) simulation, which capitalizes on the technological skills of the new generation student. This small-scale pilot study focused on improving interpersonal skills in senior level nursing students using VR simulation. In this study, a repeated-measure design was used to evaluate the effectiveness of VR simulation on improving student's performance over a series of two VR scenarios. Using the Emergency Medicine Crisis Resource Management (EMCRM) tool, student performance was evaluated. Overall, the total EMCRM score improved but not significantly. The subscale areas of communication (P = .047, 95% CI: - 1.06, -.007) and professional behavior (P = .003, 95% CI: - 1.12, -.303) did show a significant improvement between the two scenario exposures. Findings from this study show the potential for virtual reality simulations to have an impact on nursing student performance.

Exploring Biomolecular Recognition by Modeling and Simulation

NASA Astrophysics Data System (ADS)

Wade, Rebecca

2007-12-01

Biomolecular recognition is complex. The balance between the different molecular properties that contribute to molecular recognition, such as shape, electrostatics, dynamics and entropy, varies from case to case. This, along with the extent of experimental characterization, influences the choice of appropriate computational approaches to study biomolecular interactions. I will present computational studies in which we aim to make concerted use of bioinformatics, biochemical network modeling and molecular simulation techniques to study protein-protein and protein-small molecule interactions and to facilitate computer-aided drug design.

There is room for selection in a small local pig breed when using optimum contribution selection: a simulation study.

PubMed

Gourdine, J L; Sørensen, A C; Rydhmer, L

2012-01-01

Selection progress must be carefully balanced against the conservation of genetic variation in small populations of local breeds. Well-defined breeding programs with specified selection traits are rare in local pig breeds. Given the small population size, the focus is often on the management of genetic diversity. However, in local breeds, optimum contribution selection can be applied to control the rate of inbreeding and to avoid reduced performance in traits with high market value. The aim of this study was to assess the extent to which a breeding program aiming for improved product quality in a small local breed would be feasible. We used stochastic simulations to compare 25 scenarios. The scenarios differed in size of population, selection intensity of boars, type of selection (random selection, truncation selection based on BLUP breeding values, or optimum contribution selection based on BLUP breeding values), and heritability of the selection trait. It was assumed that the local breed is used in an extensive system for a high-meat-quality market. The simulations showed that in the smallest population (300 female reproducers), inbreeding increased by 0.8% when selection was performed at random. With optimum contribution selection, genetic progress can be achieved that is almost as great as that with truncation selection based on BLUP breeding values (0.2 to 0.5 vs. 0.3 to 0.5 genetic SD, P < 0.05), but at a considerably decreased rate of inbreeding (0.7 to 1.2 vs. 2.3 to 5.7%, P < 0.01). This confirmation of the potential utilization of OCS even in small populations is important in the context of sustainable management and the use of animal genetic resources.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Simulation-based power calculation for designing interrupted time series analyses of health policy interventions.

PubMed

Zhang, Fang; Wagner, Anita K; Ross-Degnan, Dennis

2011-11-01

Interrupted time series is a strong quasi-experimental research design to evaluate the impacts of health policy interventions. Using simulation methods, we estimated the power requirements for interrupted time series studies under various scenarios. Simulations were conducted to estimate the power of segmented autoregressive (AR) error models when autocorrelation ranged from -0.9 to 0.9 and effect size was 0.5, 1.0, and 2.0, investigating balanced and unbalanced numbers of time periods before and after an intervention. Simple scenarios of autoregressive conditional heteroskedasticity (ARCH) models were also explored. For AR models, power increased when sample size or effect size increased, and tended to decrease when autocorrelation increased. Compared with a balanced number of study periods before and after an intervention, designs with unbalanced numbers of periods had less power, although that was not the case for ARCH models. The power to detect effect size 1.0 appeared to be reasonable for many practical applications with a moderate or large number of time points in the study equally divided around the intervention. Investigators should be cautious when the expected effect size is small or the number of time points is small. We recommend conducting various simulations before investigation. Copyright © 2011 Elsevier Inc. All rights reserved.

Mechanism Research on Melting Loss of Coppery Tuyere Small Sleeve in Blast Furnace

NASA Astrophysics Data System (ADS)

Chai, Yi-Fan; Zhang, Jian-Liang; Ning, Xiao-Jun; Wei, Guang-Yun; Chen, Yu-Ting

2016-01-01

The tuyere small sleeve in blast furnace works under poor conditions. The abnormal damage of it will severely affect the performance of the blast furnace, thus it should be replaced during the damping down period. So it is of great significance that we study and reduce the burnout of tuyere small sleeve. Melting loss is one case of its burnout. This paper studied the reasons of tuyere small sleeve's melting loss, through computational simulation and microscopic analysis of the melting section. The research shows that the temperature of coppery tuyere small sleeve is well distributed when there is no limescale in the lumen, and the temperature increases with the thickness of limescale. In addition, the interruption of circulating water does great harm to the tuyere small sleeve. The melting loss of tuyere small sleeve is caused by iron-slag erosion, with the occurrence of the melt metallurgical bonding and diffusion metallurgical combination.

A high fidelity real-time simulation of a small turboshaft engine

NASA Technical Reports Server (NTRS)

Ballin, Mark G.

1988-01-01

A high-fidelity component-type model and real-time digital simulation of the General Electric T700-GE-700 turboshaft engine were developed for use with current generation real-time blade-element rotor helicopter simulations. A control system model based on the specification fuel control system used in the UH-60A Black Hawk helicopter is also presented. The modeling assumptions and real-time digital implementation methods particular to the simulation of small turboshaft engines are described. The validity of the simulation is demonstrated by comparison with analysis-oriented simulations developed by the manufacturer, available test data, and flight-test time histories.

Generative Models of Segregation: Investigating Model-Generated Patterns of Residential Segregation by Ethnicity and Socioeconomic Status

PubMed Central

Fossett, Mark

2011-01-01

This paper considers the potential for using agent models to explore theories of residential segregation in urban areas. Results of generative experiments conducted using an agent-based simulation of segregation dynamics document that varying a small number of model parameters representing constructs from urban-ecological theories of segregation can generate a wide range of qualitatively distinct and substantively interesting segregation patterns. The results suggest how complex, macro-level patterns of residential segregation can arise from a small set of simple micro-level social dynamics operating within particular urban-demographic contexts. The promise and current limitations of agent simulation studies are noted and optimism is expressed regarding the potential for such studies to engage and contribute to the broader research literature on residential segregation. PMID:21379372

Computational effects of inlet representation on powered hypersonic, airbreathing models

NASA Technical Reports Server (NTRS)

Huebner, Lawrence D.; Tatum, Kenneth E.

1993-01-01

Computational results are presented to illustrate the powered aftbody effects of representing the scramjet inlet on a generic hypersonic vehicle with a fairing, to divert the external flow, as compared to an operating flow-through scramjet inlet. This study is pertinent to the ground testing of hypersonic, airbreathing models employing scramjet exhaust flow simulation in typical small-scale hypersonic wind tunnels. The comparison of aftbody effects due to inlet representation is well-suited for computational study, since small model size typically precludes the ability to ingest flow into the inlet and perform exhaust simulation at the same time. Two-dimensional analysis indicates that, although flowfield differences exist for the two types of inlet representations, little, if any, difference in surface aftbody characteristics is caused by fairing over the inlet.

The effects of seed dispersal on the simulation of long-term forest landscape change

Treesearch

Hong S. He; David J. Mladenoff

1999-01-01

The study of forest landscape change requires an understanding of the complex interactions of both spatial and temporal factors. Traditionally, forest gap models have been used to simulate change on small and independent plots. While gap models are useful in examining forest ecological dynamics across temporal scales, large, spatial processes, such as seed dispersal,...

Numerical Simulations Studies of the Convective Instability Onset in a Supercritical Fluid

NASA Technical Reports Server (NTRS)

Furukawa, A.; Meyer, H.; Onuki, A.

2004-01-01

Numerical simulation studies are reported for the convection of a supercritical fluid, He-3, in a Rayleigh-Benard cell. The calculations provide the temporal profile DeltaT(t) of the temperature drop across the fluid layer. In a previous article, systematic delays in the onset of the convective instability in simulations relative to experiments were reported, as seen from the DeltaT(t) profiles. They were attributed to the smallness of the noise which is needed to start the instability. Therefore i) homogeneous temperature noise and ii) spatial lateral periodic temperature variations in the top plate were programmed into the simulations, and DeltaT(t) compared with that of an experiment with the same fluid parameters. An effective speed-up in the instability onset was obtained, with the best results obtained through the spatial temperature variations with a period of 2L, close to the wavelength of a pair of convections rolls. For a small amplitude of 0.5 micro-K, this perturbation gave a semiquantitative agreement with experimental observations. Results for various noise amplitudes are presented and discussed in relation to predictions by El Khouri and Carl es.

Simulation and study of small numbers of random events

NASA Technical Reports Server (NTRS)

Shelton, R. D.

1986-01-01

Random events were simulated by computer and subjected to various statistical methods to extract important parameters. Various forms of curve fitting were explored, such as least squares, least distance from a line, maximum likelihood. Problems considered were dead time, exponential decay, and spectrum extraction from cosmic ray data using binned data and data from individual events. Computer programs, mostly of an iterative nature, were developed to do these simulations and extractions and are partially listed as appendices. The mathematical basis for the compuer programs is given.

SmallSat Database

NASA Technical Reports Server (NTRS)

Petropulos, Dolores; Bittner, David; Murawski, Robert; Golden, Bert

2015-01-01

The SmallSat has an unrealized potential in both the private industry and in the federal government. Currently over 70 companies, 50 universities and 17 governmental agencies are involved in SmallSat research and development. In 1994, the U.S. Army Missile and Defense mapped the moon using smallSat imagery. Since then Smart Phones have introduced this imagery to the people of the world as diverse industries watched this trend. The deployment cost of smallSats is also greatly reduced compared to traditional satellites due to the fact that multiple units can be deployed in a single mission. Imaging payloads have become more sophisticated, smaller and lighter. In addition, the growth of small technology obtained from private industries has led to the more widespread use of smallSats. This includes greater revisit rates in imagery, significantly lower costs, the ability to update technology more frequently and the ability to decrease vulnerability of enemy attacks. The popularity of smallSats show a changing mentality in this fast paced world of tomorrow. What impact has this created on the NASA communication networks now and in future years? In this project, we are developing the SmallSat Relational Database which can support a simulation of smallSats within the NASA SCaN Compatability Environment for Networks and Integrated Communications (SCENIC) Modeling and Simulation Lab. The NASA Space Communications and Networks (SCaN) Program can use this modeling to project required network support needs in the next 10 to 15 years. The SmallSat Rational Database could model smallSats just as the other SCaN databases model the more traditional larger satellites, with a few exceptions. One being that the smallSat Database is designed to be built-to-order. The SmallSat database holds various hardware configurations that can be used to model a smallSat. It will require significant effort to develop as the research material can only be populated by hand to obtain the unique data required. When completed it will interface with the SCENIC environment to allow modeling of smallSats. The SmallSat Relational Database can also be integrated with the SCENIC Simulation modeling system that is currently in development. The SmallSat Relational Database simulation will be of great significance in assisting the NASA SCaN group to understand the impact the smallSats have made which have populated the lower orbit around our mother earth. What I have created and worked on this summer session 2015, is the basis for a tool that will be of value to the NASA SCaN SCENIC Simulation Environment for years to come.

Simulating synchronization in neuronal networks

NASA Astrophysics Data System (ADS)

Fink, Christian G.

2016-06-01

We discuss several techniques used in simulating neuronal networks by exploring how a network's connectivity structure affects its propensity for synchronous spiking. Network connectivity is generated using the Watts-Strogatz small-world algorithm, and two key measures of network structure are described. These measures quantify structural characteristics that influence collective neuronal spiking, which is simulated using the leaky integrate-and-fire model. Simulations show that adding a small number of random connections to an otherwise lattice-like connectivity structure leads to a dramatic increase in neuronal synchronization.

Detecting Answer Copying Using Alternate Test Forms and Seat Locations in Small-Scale Examinations

ERIC Educational Resources Information Center

van der Ark, L. Andries; Emons, Wilco H. M.; Sijtsma, Klaas

2008-01-01

Two types of answer-copying statistics for detecting copiers in small-scale examinations are proposed. One statistic identifies the "copier-source" pair, and the other in addition suggests who is copier and who is source. Both types of statistics can be used when the examination has alternate test forms. A simulation study shows that the…

Agricultural policy environmental eXtender model simulation of climate change impacts on runoff from a small no-till watershed

USDA-ARS?s Scientific Manuscript database

Long-term hydrologic data sets are required to quantify the impacts of management, and climate on runoff at the field scale where management practices are applied. This study was conducted to evaluate the impacts of long-term management and climate on runoff from a small watershed managed with no-ti...

Small Impacts on Mars: Atmospheric Effects

NASA Technical Reports Server (NTRS)

Greeley, Ronald; Nemtchinov, Ivan V.

2002-01-01

The objectives of this investigation were to study the interaction of the atmosphere with the surface of Mars through the impact of small objects that would generate dust and set the dust into motion in the atmosphere. The approach involved numerical simulations of impacts and experiments under controlled conditions. Attachment: Atmospheric disturbances and radiation impulses caused by large-meteoroid impact in the surface of Mars.

Equal-mobility bed load transport in a small, step-pool channel in the Ouachita Mountains

Treesearch

Daniel A. Marion; Frank Weirich

2003-01-01

Abstract: Equal-mobility transport (EMT) of bed load is more evident than size-selective transport during near-bankfull flow events in a small, step-pool channel in the Ouachita Mountains of central Arkansas. Bed load transport modes were studied by simulating five separate runoff events with peak discharges between 0.25 and 1.34 m3...

Ups and Downs in the Ocean: Effects of Biofouling on Vertical Transport of Microplastics.

PubMed

Kooi, Merel; Nes, Egbert H van; Scheffer, Marten; Koelmans, Albert A

2017-07-18

Recent studies suggest size-selective removal of small plastic particles from the ocean surface, an observation that remains unexplained. We studied one of the hypotheses regarding this size-selective removal: the formation of a biofilm on the microplastics (biofouling). We developed the first theoretical model that is capable of simulating the effect of biofouling on the fate of microplastic. The model is based on settling, biofilm growth, and ocean depth profiles for light, water density, temperature, salinity, and viscosity. Using realistic parameters, the model simulates the vertical transport of small microplastic particles over time, and predicts that the particles either float, sink to the ocean floor, or oscillate vertically, depending on the size and density of the particle. The predicted size-dependent vertical movement of microplastic particles results in a maximum concentration at intermediate depths. Consequently, relatively low abundances of small particles are predicted at the ocean surface, while at the same time these small particles may never reach the ocean floor. Our results hint at the fate of "lost" plastic in the ocean, and provide a start for predicting risks of exposure to microplastics for potentially vulnerable species living at these depths.

Introducing the Met Office 2.2-km Europe-wide convection-permitting regional climate simulations

NASA Astrophysics Data System (ADS)

Kendon, Elizabeth J.; Chan, Steven C.; Berthou, Segolene; Fosser, Giorgia; Roberts, Malcolm J.; Fowler, Hayley J.

2017-04-01

The Met Office is currently conducting Europe-wide 2.2-km convection-permitting model (CPM) simulations driven by ERA-Interim reanalysis and present/future-climate GCM simulations. Here, we present the preliminary results of these new European simulations examining daily and sub-daily precipitation outputs in comparison with observations across Europe, 12-km European and 1.5-km UK climate model simulations. As the simulations are not yet complete, we focus on diagnostics that are relatively robust with a limited amount of data; for instance, the diurnal cycle and the probability distribution of daily and sub-daily precipitation intensities. We will also present specific case studies that showcase the benefits of using continental-scale CPM simulations over previously-available small-domain CPM simulations.

Precise Image-Based Motion Estimation for Autonomous Small Body Exploration

NASA Technical Reports Server (NTRS)

Johnson, Andrew Edie; Matthies, Larry H.

2000-01-01

We have developed and tested a software algorithm that enables onboard autonomous motion estimation near small bodies using descent camera imagery and laser altimetry. Through simulation and testing, we have shown that visual feature tracking can decrease uncertainty in spacecraft motion to a level that makes landing on small, irregularly shaped, bodies feasible. Possible future work will include qualification of the algorithm as a flight experiment for the Deep Space 4/Champollion comet lander mission currently under study at the Jet Propulsion Laboratory.

Effects of distribution density and cell dimension of 3D vegetation model on canopy NDVI simulation base on DART

NASA Astrophysics Data System (ADS)

Tao, Zhu; Shi, Runhe; Zeng, Yuyan; Gao, Wei

2017-09-01

The 3D model is an important part of simulated remote sensing for earth observation. Regarding the small-scale spatial extent of DART software, both the details of the model itself and the number of models of the distribution have an important impact on the scene canopy Normalized Difference Vegetation Index (NDVI).Taking the phragmitesaustralis in the Yangtze Estuary as an example, this paper studied the effect of the P.australias model on the canopy NDVI, based on the previous studies of the model precision, mainly from the cell dimension of the DART software and the density distribution of the P.australias model in the scene, As well as the choice of the density of the P.australiass model under the cost of computer running time in the actual simulation. The DART Cell dimensions and the density of the scene model were set by using the optimal precision model from the existing research results. The simulation results of NDVI with different model densities under different cell dimensions were analyzed by error analysis. By studying the relationship between relative error, absolute error and time costs, we have mastered the density selection method of P.australias model in the simulation of small-scale spatial scale scene. Experiments showed that the number of P.australias in the simulated scene need not be the same as those in the real environment due to the difference between the 3D model and the real scenarios. The best simulation results could be obtained by keeping the density ratio of about 40 trees per square meter, simultaneously, of the visual effects.

Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model.

PubMed

Ferreiro-Rangel, Carlos A; Gelb, Lev D

2015-07-09

Simulations of a flexible coarse-grained model are used to study silica aerogels. This model, introduced in a previous study (J. Phys. Chem. C 2007, 111, 15792), consists of spherical particles which interact through weak nonbonded forces and strong interparticle bonds that may form and break during the simulations. Small-deformation simulations are used to determine the elastic moduli of a wide range of material models, and large-deformation simulations are used to probe structural evolution and plastic deformation. Uniaxial deformation at constant transverse pressure is simulated using two methods: a hybrid Monte Carlo approach combining molecular dynamics for the motion of individual particles and stochastic moves for transverse stress equilibration, and isothermal molecular dynamics simulations at fixed Poisson ratio. Reasonable agreement on elastic moduli is obtained except at very low densities. The model aerogels exhibit Poisson ratios between 0.17 and 0.24, with higher-density gels clustered around 0.20, and Young's moduli that vary with aerogel density according to a power-law dependence with an exponent near 3.0. These results are in agreement with reported experimental values. The models are shown to satisfy the expected homogeneous isotropic linear-elastic relationship between bulk and Young's moduli at higher densities, but there are systematic deviations at the lowest densities. Simulations of large compressive and tensile strains indicate that these materials display a ductile-to-brittle transition as the density is increased, and that the tensile strength varies with density according to a power law, with an exponent in reasonable agreement with experiment. Auxetic behavior is observed at large tensile strains in some models. Finally, at maximum tensile stress very few broken bonds are found in the materials, in accord with the theory that only a small fraction of the material structure is actually load-bearing.

FEM Simulation of Small Wind Power Generating System Using PMSG

NASA Astrophysics Data System (ADS)

Kesamaru, Katsumi; Ohno, Yoshihiro; Sonoda, Daisuke

The paper describes a new approach to simulate the small wind power generating systems using PMSG, in which the output is connected to constant resistive load, such as heaters, through the rectifier and the dc chopper. The dynamics of the wind power generating system is presented, and it is shown by simulation results that this approach is useful for system dynamics, such as starting phenomena.

Scale disparity and spectral transfer in anisotropic numerical turbulence

NASA Technical Reports Server (NTRS)

Zhou, YE; Yeung, P. K.; Brasseur, James G.

1994-01-01

To study the effect of cancellations within long-range interactions on local isotropy at the small scales, we calculate explicitly the degree of cancellation in distant interactions in the simulations of Yeung & Brasseur and Yeung, Brasseur & Wang using the single scale disparity parameter 's' developed by Zhou. In the simulations, initially isotropic simulated turbulence was subjected to coherent anisotropic forcing at the large scales and the smallest scales were found to become anisotropic as a consequence of direct large-small scale couplings. We find that the marginally distant interactions in the simulation do not cancel out under summation and that the development of small-scale anisotropy is indeed a direct consequence of the distant triadic group, as argued by Yeung, et. al. A reduction of anisotropy at later times occurs as a result of the isotropizing influences of more local energy-cascading triadic interactions. Nevertheless, the local-to-nonlocal triadic group persists as an isotropizing influence at later times. We find that, whereas long-range interactions, in general, contribute little to net energy transfer into or out of a high wavenumber shell k, the anisotropic transfer of component energy within the shell increases with increasing scale separations. These results are consistent with results by Zhou, and Brasseur & Wei, and suggest that the anisotropizing influences of long range interactions should persist to higher Reynolds numbers. The residual effect of the forced distant group in this low-Reynolds number simulation is found to be forward cascading, on average.

Examination of Wildland Fire Spread at Small Scales Using Direct Numerical Simulations and High-Speed Laser Diagnostics

NASA Astrophysics Data System (ADS)

Wimer, N. T.; Mackoweicki, A. S.; Poludnenko, A. Y.; Hoffman, C.; Daily, J. W.; Rieker, G. B.; Hamlington, P.

2017-12-01

Results are presented from a joint computational and experimental research effort focused on understanding and characterizing wildland fire spread at small scales (roughly 1m-1mm) using direct numerical simulations (DNS) with chemical kinetics mechanisms that have been calibrated using data from high-speed laser diagnostics. The simulations are intended to directly resolve, with high physical accuracy, all small-scale fluid dynamic and chemical processes relevant to wildland fire spread. The high fidelity of the simulations is enabled by the calibration and validation of DNS sub-models using data from high-speed laser diagnostics. These diagnostics have the capability to measure temperature and chemical species concentrations, and are used here to characterize evaporation and pyrolysis processes in wildland fuels subjected to an external radiation source. The chemical kinetics code CHEMKIN-PRO is used to study and reduce complex reaction mechanisms for water removal, pyrolysis, and gas phase combustion during solid biomass burning. Simulations are then presented for a gaseous pool fire coupled with the resulting multi-step chemical reaction mechanisms, and the results are connected to the fundamental structure and spread of wildland fires. It is anticipated that the combined computational and experimental approach of this research effort will provide unprecedented access to information about chemical species, temperature, and turbulence during the entire pyrolysis, evaporation, ignition, and combustion process, thereby permitting more complete understanding of the physics that must be represented by coarse-scale numerical models of wildland fire spread.

Generation of a modeling and simulation system for a semi-closed plant growth chamber

NASA Technical Reports Server (NTRS)

Blackwell, A. L.; Maa, S.; Kliss, M.; Blackwell, C. C.

1993-01-01

The fluid and thermal dynamics of the environment of plants in a small controlled-environment system have been modeled. The results of the simulation under two scenarios have been compared to measurements taken during tests on the actual system. The motivation for the modeling effort and the status of the modeling exercise and system scenario studies are described. An evaluation of the model and a discussion of future studies are included.

Small median tumor diameter at cure threshold (<20 mm) among aggressive non-small cell lung cancers in male smokers predicts both chest X-ray and CT screening outcomes in a novel simulation framework.

PubMed

Goldwasser, Deborah L; Kimmel, Marek

2013-01-01

The effectiveness of population-wide lung cancer screening strategies depends on the underlying natural course of lung cancer. We evaluate the expected stage distribution in the Mayo CT screening study under an existing simulation model of non-small cell lung cancer (NSCLC) progression calibrated to the Mayo lung project (MLP). Within a likelihood framework, we evaluate whether the probability of 5-year NSCLC survival conditional on tumor diameter at detection depends significantly on screening detection modality, namely chest X-ray and computed tomography. We describe a novel simulation framework in which tumor progression depends on cellular proliferation and mutation within a stem cell compartment of the tumor. We fit this model to randomized trial data from the MLP and produce estimates of the median radiologic size at the cure threshold. We examine the goodness of model fit with respect to radiologic tumor size and 5-year NSCLC survival among incident cancers in both the MLP and Mayo CT studies. An existing model of NSCLC progression under-predicts the number of advanced-stage incident NSCLCs among males in the Mayo CT study (p-value = 0.004). The probability of 5-year NSCLC survival conditional on tumor diameter depends significantly on detection modality (p-value = 0.0312). In our new model, selected solution sets having a median tumor diameter of 16.2-22.1 mm at cure threshold among aggressive NSCLCs predict both MLP and Mayo CT outcomes. We conclude that the median lung tumor diameter at cure threshold among aggressive NSCLCs in male smokers may be small (<20 mm). Copyright © 2012 UICC.

Measurement and numerical simulation of a small centrifugal compressor characteristics at small or negative flow rate

NASA Astrophysics Data System (ADS)

Tsukamoto, Kaname; Okada, Mizuki; Inokuchi, Yuzo; Yamasaki, Nobuhiko; Yamagata, Akihiro

2017-04-01

For centrifugal compressors used in automotive turbochargers, the extension of the surge margin is demanded because of lower engine speed. In order to estimate the surge line exactly, it is required to acquire the compressor characteristics at small or negative flow rate. In this paper, measurement and numerical simulation of the characteristics at small or negative flow rate are carried out. In the measurement, an experimental facility with a valve immediately downstream of the compressor is used to suppress the surge. In the numerical work, a new boundary condition that specifies mass flow rate at the outlet boundary is used to simulate the characteristics around the zero flow rate region. Furthermore, flow field analyses at small or negative flow rate are performed with the numerical results. The separated and re-circulated flow fields are investigated by visualization to identify the origin of losses.

Numerical simulations of regolith sampling processes

NASA Astrophysics Data System (ADS)

Schäfer, Christoph M.; Scherrer, Samuel; Buchwald, Robert; Maindl, Thomas I.; Speith, Roland; Kley, Wilhelm

2017-07-01

We present recent improvements in the simulation of regolith sampling processes in microgravity using the numerical particle method smooth particle hydrodynamics (SPH). We use an elastic-plastic soil constitutive model for large deformation and failure flows for dynamical behaviour of regolith. In the context of projected small body (asteroid or small moons) sample return missions, we investigate the efficiency and feasibility of a particular material sampling method: Brushes sweep material from the asteroid's surface into a collecting tray. We analyze the influence of different material parameters of regolith such as cohesion and angle of internal friction on the sampling rate. Furthermore, we study the sampling process in two environments by varying the surface gravity (Earth's and Phobos') and we apply different rotation rates for the brushes. We find good agreement of our sampling simulations on Earth with experiments and provide estimations for the influence of the material properties on the collecting rate.

Near-realtime simulations of biolelectric activity in small mammalian hearts using graphical processing units

PubMed Central

Vigmond, Edward J.; Boyle, Patrick M.; Leon, L. Joshua; Plank, Gernot

2014-01-01

Simulations of cardiac bioelectric phenomena remain a significant challenge despite continual advancements in computational machinery. Spanning large temporal and spatial ranges demands millions of nodes to accurately depict geometry, and a comparable number of timesteps to capture dynamics. This study explores a new hardware computing paradigm, the graphics processing unit (GPU), to accelerate cardiac models, and analyzes results in the context of simulating a small mammalian heart in real time. The ODEs associated with membrane ionic flow were computed on traditional CPU and compared to GPU performance, for one to four parallel processing units. The scalability of solving the PDE responsible for tissue coupling was examined on a cluster using up to 128 cores. Results indicate that the GPU implementation was between 9 and 17 times faster than the CPU implementation and scaled similarly. Solving the PDE was still 160 times slower than real time. PMID:19964295

System Performance Simulations of the RatCAP Awake Rat Brain Scanner

NASA Astrophysics Data System (ADS)

Shokouhi, S.; Vaska, P.; Schlyer, D. J.; Stoll, S. P.; Villanueva, A.; Kriplani, A.; Woody, C. L.

2005-10-01

The capability to create high quality images from data acquired by the Rat Conscious Animal PET tomograph (RatCAP) has been evaluated using modified versions of the PET Monte Carlo code Simulation System for Emission Tomography (SimSET). The proposed tomograph consists of lutetium oxyorthosilicate (LSO) crystals arranged in 12 4 /spl times/ 8 blocks. The effects of the RatCAPs small ring diameter (/spl sim/40 mm) and its block detector geometry on image quality for small animal studies have been investigated. Since the field of view will be almost as large as the ring diameter, radial elongation artifacts due to parallax error are expected to degrade the spatial resolution and thus the image quality at the edge of the field of view. In addition to Monte Carlo simulations, some preliminary results of experimentally acquired images in both two-dimensional (2-D) and 3-D modes are presented.

Systematic coarse-grained modeling of complexation between small interfering RNA and polycations

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

Wei, Zonghui; Luijten, Erik, E-mail: luijten@northwestern.edu; Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208

All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation of these polymers and nucleic acids and study their behavior at experimentally relevant time and length scales, a reliable coarse-grained model is needed. Here, we systematically develop such a model for the complexation of small interfering RNA (siRNA) and grafted polyethyleneimine copolymers, a promising candidate for siRNA delivery. We compare the predictions of this model with all-atom simulations and demonstrate that it is capable of reproducing detailed bindingmore » patterns, charge characteristics, and water release kinetics. Since the coarse-grained model accelerates the simulations by one to two orders of magnitude, it will make it possible to quantitatively investigate nanoparticle formation involving multiple siRNA molecules and cationic copolymers.« less

Modeling of subcooling and solidification of phase change materials

NASA Astrophysics Data System (ADS)

Günther, Eva; Mehling, Harald; Hiebler, Stefan

2007-12-01

Phase change materials (PCM) are able to store thermal energy in small temperature intervals very efficiently due to their high latent heat. Particularly high storage capacity is found in salt hydrates. Salt hydrates however often show subcooling, thus inhibiting the release of the stored heat. In the state of the art simulations of PCM, the effect of subcooling is almost always neglected. This is a practicable approach for small subcooling, but it is problematic for subcooling in the order of the driving temperature gradient on unloading the storage. In this paper, we first present a new algorithm to simulate subcooling in a physically proper way. Then, we present a parametric study to demonstrate the main features of the algorithm and a comparison of computed and experimentally obtained data. The new algorithm should be particularly useful in simulating applications with low cooling rates, for example building applications.

Simulation of Small-Pitch HgCdTe Photodetectors

NASA Astrophysics Data System (ADS)

Vallone, Marco; Goano, Michele; Bertazzi, Francesco; Ghione, Giovanni; Schirmacher, Wilhelm; Hanna, Stefan; Figgemeier, Heinrich

2017-09-01

Recent studies indicate as an important technological step the development of infrared HgCdTe-based focal plane arrays (FPAs) with sub-wavelength pixel pitch, with the advantage of smaller volume, lower weight, and potentially lower cost. In order to assess the limits of pixel pitch scaling, we present combined three-dimensional optical and electrical simulations of long-wavelength infrared HgCdTe FPAs, with 3 μm, 5 μm, and 10 μm pitch. Numerical simulations predict significant cavity effects, brought by the array periodicity. The optical and electrical contributions to spectral inter-pixel crosstalk are investigated as functions of pixel pitch, by illuminating the FPAs with Gaussian beams focused on the central pixel. Despite the FPAs being planar with 100% pixel duty cycle, our calculations suggest that the total crosstalk with nearest-neighbor pixels could be kept acceptably small also with pixels only 3 μ m wide and a diffraction-limited optical system.

Small-scale impacts as potential trigger for landslides on small Solar system bodies

NASA Astrophysics Data System (ADS)

Hofmann, Marc; Sierks, Holger; Blum, Jürgen

2017-07-01

We conducted a set of experiments to investigate whether millimetre-sized impactors impinging on a granular material at several m s-1 are able to trigger avalanches on small, atmosphereless planetary bodies. These experiments were carried out at the Zentrum für angewandte Raumfahrttechnologie und Mikrogravitation (ZARM) drop tower facility in Bremen, Germany to facilitate a reduced gravity environment. Additional data were gathered at Earth gravity levels in the laboratory. As sample materials we used a ground Howardites, Eucrites and Diogenites (HED) meteorite and the Johnson Space Center (JSC) Mars-1 Martian soil simulant. We found that this type of small-scale impact can trigger avalanches with a moderate probability, if the target material is tilted to an angle close to the angle of repose. We additionally simulated a small-scale impact using the discrete element method code esys-particle. These simulations show that energy transfer from impactor to the target material is most efficient at low- and moderate-impactor inclinations and the transferred energy is retained in particles close to the surface due to a rapid dissipation of energy in lower material layers driven by inelastic collisions. Through Monte Carlo simulations we estimate the time-scale on which small-scale impacts with the observed characteristics will trigger avalanches covering all steep slopes on the surface of a small planetary body to be of the order 105 yr.

Thin and small form factor cells : simulated behavior.

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

Clews, Peggy Jane; Pluym, Tammy; Grubbs, Robert K.

Thin and small form factor cells have been researched lately by several research groups around the world due to possible lower assembly costs and reduced material consumption with higher efficiencies. Given the popularity of these devices, it is important to have detailed information about the behavior of these devices. Simulation of fabrication processes and device performance reveals some of the advantages and behavior of solar cells that are thin and small. Three main effects were studied: the effect of surface recombination on the optimum thickness, efficiency, and current density, the effect of contact distance on the efficiency for thin cells,more » and lastly the effect of surface recombination on the grams per Watt-peak. Results show that high efficiency can be obtained in thin devices if they are well-passivated and the distance between contacts is short. Furthermore, the ratio of grams per Watt-peak is greatly reduced as the device is thinned.« less

Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.

PubMed

Azamat, Jafar; Khataee, Alireza; Joo, Sang Woo

2016-04-01

Molecular dynamics simulations were performed to investigate the separation of trihalomethanes (THMs) from water using boron nitride nanosheets (BNNSs). The studied systems included THM molecules and a functionalized BNNS membrane immersed in an aqueous solution. An external pressure was applied to the z axis of the systems. Two functionalized BNNSs with large fluorinated-hydrogenated pore (F-H-pores) and small hydrogen-hydroxyl pore (H-OH-pores) were used. The pores of the BNNS membrane were obtained by passivating each nitrogen and boron atoms at the pore edges with fluorine and hydrogen atoms in the large pore or with hydroxyl and hydrogen atoms in the small pore. The results show that the BNNS with a small functionalized pore was impermeable to THM molecules, in contrast to the BNNS with a large functionalized pore. Using these membranes, water contaminants can be removed at lower cost.

Evaluation of a Local Anesthesia Simulation Model with Dental Students as Novice Clinicians.

PubMed

Lee, Jessica S; Graham, Roseanna; Bassiur, Jennifer P; Lichtenthal, Richard M

2015-12-01

The aim of this study was to evaluate the use of a local anesthesia (LA) simulation model in a facilitated small group setting before dental students administered an inferior alveolar nerve block (IANB) for the first time. For this pilot study, 60 dental students transitioning from preclinical to clinical education were randomly assigned to either an experimental group (N=30) that participated in a small group session using the simulation model or a control group (N=30). After administering local anesthesia for the first time, students in both groups were given questionnaires regarding levels of preparedness and confidence when administering an IANB and level of anesthesia effectiveness and pain when receiving an IANB. Students in the experimental group exhibited a positive difference on all six questions regarding preparedness and confidence when administering LA to another student. One of these six questions ("I was prepared in administering local anesthesia for the first time") showed a statistically significant difference (p<0.05). Students who received LA from students who practiced on the simulation model also experienced fewer post-injection complications one day after receiving the IANB, including a statistically significant reduction in trismus. No statistically significant difference was found in level of effectiveness of the IANB or perceived levels of pain between the two groups. The results of this pilot study suggest that using a local anesthesia simulation model may be beneficial in increasing a dental student's level of comfort prior to administering local anesthesia for the first time.

A mathematical and experimental simulation of the hematological response to weightlessness

NASA Technical Reports Server (NTRS)

Kimzey, S. L.; Leonard, J. I.; Johnson, P. C.

1979-01-01

A mathematical model of erythropoiesis control was used to simulate the effects of bedrest and zero-g on the circulating red cell mass. The model incorporates the best current understanding of the dynamics of red cell production and destruction and the associated feedback regulation. Specifically studied were the hemodynamic responses of a 28-day bedrest study devised to simulate Skylab experience. The results support the hypothesis that red cell loss during supine bedrest is a normal physiological feedback process in response to hemoconcentration enhanced tissue oxygenation and suppression of red cell production. Model simulation suggested the possibilities that this period was marked by some combination of increased oxygen-hemoglobin affinity, small reduction in mean red cell life span, ineffective erythropoiesis, or abnormal reticulocytosis.

Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines

PubMed Central

Zhang, Xinyuan; Zheng, Nan

2008-01-01

Cell-based molecular transport simulations are being developed to facilitate exploratory cheminformatic analysis of virtual libraries of small drug-like molecules. For this purpose, mathematical models of single cells are built from equations capturing the transport of small molecules across membranes. In turn, physicochemical properties of small molecules can be used as input to simulate intracellular drug distribution, through time. Here, with mathematical equations and biological parameters adjusted so as to mimic a leukocyte in the blood, simulations were performed to analyze steady state, relative accumulation of small molecules in lysosomes, mitochondria, and cytosol of this target cell, in the presence of a homogenous extracellular drug concentration. Similarly, with equations and parameters set to mimic an intestinal epithelial cell, simulations were also performed to analyze steady state, relative distribution and transcellular permeability in this non-target cell, in the presence of an apical-to-basolateral concentration gradient. With a test set of ninety-nine monobasic amines gathered from the scientific literature, simulation results helped analyze relationships between the chemical diversity of these molecules and their intracellular distributions. Electronic supplementary material The online version of this article (doi:10.1007/s10822-008-9194-7) contains supplementary material, which is available to authorized users. PMID:18338229

A Study on Fast Gates for Large-Scale Quantum Simulation with Trapped Ions

PubMed Central

Taylor, Richard L.; Bentley, Christopher D. B.; Pedernales, Julen S.; Lamata, Lucas; Solano, Enrique; Carvalho, André R. R.; Hope, Joseph J.

2017-01-01

Large-scale digital quantum simulations require thousands of fundamental entangling gates to construct the simulated dynamics. Despite success in a variety of small-scale simulations, quantum information processing platforms have hitherto failed to demonstrate the combination of precise control and scalability required to systematically outmatch classical simulators. We analyse how fast gates could enable trapped-ion quantum processors to achieve the requisite scalability to outperform classical computers without error correction. We analyze the performance of a large-scale digital simulator, and find that fidelity of around 70% is realizable for π-pulse infidelities below 10−5 in traps subject to realistic rates of heating and dephasing. This scalability relies on fast gates: entangling gates faster than the trap period. PMID:28401945

A Study on Fast Gates for Large-Scale Quantum Simulation with Trapped Ions.

PubMed

Taylor, Richard L; Bentley, Christopher D B; Pedernales, Julen S; Lamata, Lucas; Solano, Enrique; Carvalho, André R R; Hope, Joseph J

2017-04-12

Large-scale digital quantum simulations require thousands of fundamental entangling gates to construct the simulated dynamics. Despite success in a variety of small-scale simulations, quantum information processing platforms have hitherto failed to demonstrate the combination of precise control and scalability required to systematically outmatch classical simulators. We analyse how fast gates could enable trapped-ion quantum processors to achieve the requisite scalability to outperform classical computers without error correction. We analyze the performance of a large-scale digital simulator, and find that fidelity of around 70% is realizable for π-pulse infidelities below 10 -5 in traps subject to realistic rates of heating and dephasing. This scalability relies on fast gates: entangling gates faster than the trap period.

Multibody Simulation Software Testbed for Small-Body Exploration and Sampling

NASA Technical Reports Server (NTRS)

Acikmese, Behcet; Blackmore, James C.; Mandic, Milan

2011-01-01

G-TAG is a software tool for the multibody simulation of a spacecraft with a robotic arm and a sampling mechanism, which performs a touch-and-go (TAG) maneuver for sampling from the surface of a small celestial body. G-TAG utilizes G-DYN, a multi-body simulation engine described in the previous article, and interfaces to controllers, estimators, and environmental forces that affect the spacecraft. G-TAG can easily be adapted for the analysis of the mission stress cases to support the design of a TAG system, as well as for comprehensive Monte Carlo simulations to analyze and evaluate a particular TAG system design. Any future small-body mission will benefit from using G-TAG, which has already been extensively used in Comet Odyssey and Galahad Asteroid New Frontiers proposals.

Formulating the Rasch Differential Item Functioning Model under the Marginal Maximum Likelihood Estimation Context and Its Comparison with Mantel-Haenszel Procedure in Short Test and Small Sample Conditions

ERIC Educational Resources Information Center

Paek, Insu; Wilson, Mark

2011-01-01

This study elaborates the Rasch differential item functioning (DIF) model formulation under the marginal maximum likelihood estimation context. Also, the Rasch DIF model performance was examined and compared with the Mantel-Haenszel (MH) procedure in small sample and short test length conditions through simulations. The theoretically known…

Validation of mathematical model for CZ process using small-scale laboratory crystal growth furnace

NASA Astrophysics Data System (ADS)

Bergfelds, Kristaps; Sabanskis, Andrejs; Virbulis, Janis

2018-05-01

The present material is focused on the modelling of small-scale laboratory NaCl-RbCl crystal growth furnace. First steps towards fully transient simulations are taken in the form of stationary simulations that deal with the optimization of material properties to match the model to experimental conditions. For this purpose, simulation software primarily used for the modelling of industrial-scale silicon crystal growth process was successfully applied. Finally, transient simulations of the crystal growth are presented, giving a sufficient agreement to experimental results.

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors.

PubMed

Rathore, R S; Aparoy, P; Reddanna, P; Kondapi, A K; Reddy, M Rami

2011-07-30

In an attempt to establish the criteria for the length of simulation to achieve the desired convergence of free energy calculations, two studies were carried out on chosen complexes of FBPase-AMP mimics. Calculations were performed for varied length of simulations and for different starting configurations using both conventional- and QM/MM-FEP methods. The results demonstrate that for small perturbations, 1248 ps simulation time could be regarded a reasonable yardstick to achieve convergence of the results. As the simulation time is extended, the errors associated with free energy calculations also gradually tapers off. Moreover, when starting the simulation from different initial configurations of the systems, the results are not changed significantly, when performed for 1248 ps. This study carried on FBPase-AMP mimics corroborates well with our previous successful demonstration of requirement of simulation time for solvation studies, both by conventional and ab initio FEP. The establishment of aforementioned criteria of simulation length serves a useful benchmark in drug design efforts using FEP methodologies, to draw a meaningful and unequivocal conclusion. Copyright © 2011 Wiley Periodicals, Inc.

Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study

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

Khabaz, Fardin, E-mail: rajesh.khare@ttu.edu; Khare, Ketan S., E-mail: rajesh.khare@ttu.edu; Khare, Rajesh, E-mail: rajesh.khare@ttu.edu

2014-05-15

We have used molecular dynamics (MD) simulations to study the effect of temperature on the creep compliance of neat cross-linked epoxy. Experimental studies of mechanical behavior of cross-linked epoxy in literature commonly report creep compliance values, whereas molecular simulations of these systems have primarily focused on the Young’s modulus. In this work, in order to obtain a more direct comparison between experiments and simulations, atomistically detailed models of the cross-linked epoxy are used to study their creep compliance as a function of temperature using MD simulations. The creep tests are performed by applying a constant tensile stress and monitoring themore » resulting strain in the system. Our results show that simulated values of creep compliance increase with an increase in both time and temperature. We believe that such calculations of the creep compliance, along with the use of time temperature superposition, hold great promise in connecting the molecular insight obtained from molecular simulation at small length- and time-scales with the experimental behavior of such materials. To the best of our knowledge, this work is the first reported effort that investigates the creep compliance behavior of cross-linked epoxy using MD simulations.« less

General-relativistic Large-eddy Simulations of Binary Neutron Star Mergers

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

Radice, David, E-mail: dradice@astro.princeton.edu

The flow inside remnants of binary neutron star (NS) mergers is expected to be turbulent, because of magnetohydrodynamics instability activated at scales too small to be resolved in simulations. To study the large-scale impact of these instabilities, we develop a new formalism, based on the large-eddy simulation technique, for the modeling of subgrid-scale turbulent transport in general relativity. We apply it, for the first time, to the simulation of the late-inspiral and merger of two NSs. We find that turbulence can significantly affect the structure and survival time of the merger remnant, as well as its gravitational-wave (GW) and neutrinomore » emissions. The former will be relevant for GW observation of merging NSs. The latter will affect the composition of the outflow driven by the merger and might influence its nucleosynthetic yields. The accretion rate after black hole formation is also affected. Nevertheless, we find that, for the most likely values of the turbulence mixing efficiency, these effects are relatively small and the GW signal will be affected only weakly by the turbulence. Thus, our simulations provide a first validation of all existing post-merger GW models.« less

Studying Turbulence Using Numerical Simulation Databases. 3: Proceedings of the 1990 Summer Program

NASA Technical Reports Server (NTRS)

Spinks, Debra (Compiler)

1990-01-01

Papers that cover the following topics are presented: subgrid scale modeling; turbulence modeling; turbulence structure, transport, and control; small scales mixing; turbulent reacting flows; and turbulence theory.

Unstable density distribution associated with equatorial plasma bubble

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

Kherani, E. A., E-mail: esfhan.kherani@inpe.br; Meneses, F. Carlos de; Bharuthram, R.

2016-04-15

In this work, we present a simulation study of equatorial plasma bubble (EPB) in the evening time ionosphere. The fluid simulation is performed with a high grid resolution, enabling us to probe the steepened updrafting density structures inside EPB. Inside the density depletion that eventually evolves as EPB, both density and updraft are functions of space from which the density as implicit function of updraft velocity or the density distribution function is constructed. In the present study, this distribution function and the corresponding probability distribution function are found to evolve from Maxwellian to non-Maxwellian as the initial small depletion growsmore » to EPB. This non-Maxwellian distribution is of a gentle-bump type, in confirmation with the recently reported distribution within EPB from space-borne measurements that offer favorable condition for small scale kinetic instabilities.« less

Heat transfer analysis of a lab scale solar receiver using the discrete ordinates model

NASA Astrophysics Data System (ADS)

Dordevich, Milorad C. W.

This thesis documents the development, implementation and simulation outcomes of the Discrete Ordinates Radiation Model in ANSYS FLUENT simulating the radiative heat transfer occurring in the San Diego State University lab-scale Small Particle Heat Exchange Receiver. In tandem, it also serves to document how well the Discrete Ordinates Radiation Model results compared with those from the in-house developed Monte Carlo Ray Trace Method in a number of simplified geometries. The secondary goal of this study was the inclusion of new physics, specifically buoyancy. Implementation of an additional Monte Carlo Ray Trace Method software package known as VEGAS, which was specifically developed to model lab scale solar simulators and provide directional, flux and beam spread information for the aperture boundary condition, was also a goal of this study. Upon establishment of the model, test cases were run to understand the predictive capabilities of the model. It was shown that agreement within 15% was obtained against laboratory measurements made in the San Diego State University Combustion and Solar Energy Laboratory with the metrics of comparison being the thermal efficiency and outlet, wall and aperture quartz temperatures. Parametric testing additionally showed that the thermal efficiency of the system was very dependent on the mass flow rate and particle loading. It was also shown that the orientation of the small particle heat exchange receiver was important in attaining optimal efficiency due to the fact that buoyancy induced effects could not be neglected. The analyses presented in this work were all performed on the lab-scale small particle heat exchange receiver. The lab-scale small particle heat exchange receiver is 0.38 m in diameter by 0.51 m tall and operated with an input irradiation flux of 3 kWth and a nominal mass flow rate of 2 g/s with a suspended particle mass loading of 2 g/m3. Finally, based on acumen gained during the implementation and development of the model, a new and improved design was simulated to predict how the efficiency within the small particle heat exchange receiver could be improved through a few simple internal geometry design modifications. It was shown that the theoretical calculated efficiency of the small particle heat exchange receiver could be improved from 64% to 87% with adjustments to the internal geometry, mass flow rate, and mass loading.

AN ENVIRONMENTAL SIMULATION MODEL FOR TRANSPORT AND FATE OF MERCURY IN SMALL RURAL CATCHMENTS

EPA Science Inventory

The development of an extensively modified version of the environmental model GLEAMS to simulate fate and transport of mercury in small catchments is presented. Methods for parameter estimation are proposed and in some cases simple relationships for mercury processes are derived....

Simulation of streamflow in small drainage basins in the southern Yampa River basin, Colorado

USGS Publications Warehouse

Parker, R.S.; Norris, J.M.

1989-01-01

Coal mining operations in northwestern Colorado commonly are located in areas that have minimal available water-resource information. Drainage-basin models can be a method for extending water-resource information to include periods for which there are no records or to transfer the information to areas that have no streamflow-gaging stations. To evaluate the magnitude and variability of the components of the water balance in the small drainage basins monitored, and to provide some method for transfer of hydrologic data, the U.S. Geological Survey 's Precipitation-Runoff Modeling System was used for small drainage basins in the southern Yampa River basin to simulate daily mean streamflow using daily precipitation and air-temperature data. The study area was divided into three hydrologic regions, and in each of these regions, three drainage basins were monitored. Two of the drainage basins in each region were used to calibrate the Precipitation-Runoff Modeling System. The model was not calibrated for the third drainage basin in each region; instead, parameter values were transferred from the model that was calibrated for the two drainage basins. For all of the drainage basins except one, period of record used for calibration and verification included water years 1976-81. Simulated annual volumes of streamflow for drainage basins used in calibration compared well with observed values; individual hydrographs indicated timing differences between the observed and simulated daily mean streamflow. Observed and simulated annual average streamflows compared well for the periods of record, but values of simulated high and low streamflows were different than observed values. Similar results were obtained when calibrated model parameter values were transferred to drainage basins that were uncalibrated. (USGS)

Dosimetry in small-animal CT using Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Lee, C.-L.; Park, S.-J.; Jeon, P.-H.; Jo, B.-D.; Kim, H.-J.

2016-01-01

Small-animal computed tomography (micro-CT) imaging devices are increasingly being used in biological research. While investigators are mainly interested in high-contrast, low-noise, and high-resolution anatomical images, relatively large radiation doses are required, and there is also growing concern over the radiological risk from preclinical experiments. This study was conducted to determine the radiation dose in a mouse model for dosimetric estimates using the GEANT4 application for tomographic emission simulations (GATE) and to extend its techniques to various small-animal CT applications. Radiation dose simulations were performed with the same parameters as those for the measured micro-CT data, using the MOBY phantom, a pencil ion chamber and an electrometer with a CT detector. For physical validation of radiation dose, absorbed dose of brain and liver in mouse were evaluated to compare simulated results with physically measured data using thermoluminescent dosimeters (TLDs). The mean difference between simulated and measured data was less than 2.9% at 50 kVp X-ray source. The absorbed doses of 37 brain tissues and major organs of the mouse were evaluated according to kVp changes. The absorbed dose over all of the measurements in the brain (37 types of tissues) consistently increased and ranged from 42.4 to 104.0 mGy. Among the brain tissues, the absorbed dose of the hypothalamus (157.8-414.30 mGy) was the highest for the beams at 50-80 kVp, and that of the corpus callosum (11.2-26.6 mGy) was the lowest. These results can be used as a dosimetric database to control mouse doses and preclinical targeted radiotherapy experiments. In addition, to accurately calculate the mouse-absorbed dose, the X-ray spectrum, detector alignment, and uncertainty in the elemental composition of the simulated materials must be accurately modeled.

Small-window parametric imaging based on information entropy for ultrasound tissue characterization

PubMed Central

Tsui, Po-Hsiang; Chen, Chin-Kuo; Kuo, Wen-Hung; Chang, King-Jen; Fang, Jui; Ma, Hsiang-Yang; Chou, Dean

2017-01-01

Constructing ultrasound statistical parametric images by using a sliding window is a widely adopted strategy for characterizing tissues. Deficiency in spatial resolution, the appearance of boundary artifacts, and the prerequisite data distribution limit the practicability of statistical parametric imaging. In this study, small-window entropy parametric imaging was proposed to overcome the above problems. Simulations and measurements of phantoms were executed to acquire backscattered radiofrequency (RF) signals, which were processed to explore the feasibility of small-window entropy imaging in detecting scatterer properties. To validate the ability of entropy imaging in tissue characterization, measurements of benign and malignant breast tumors were conducted (n = 63) to compare performances of conventional statistical parametric (based on Nakagami distribution) and entropy imaging by the receiver operating characteristic (ROC) curve analysis. The simulation and phantom results revealed that entropy images constructed using a small sliding window (side length = 1 pulse length) adequately describe changes in scatterer properties. The area under the ROC for using small-window entropy imaging to classify tumors was 0.89, which was higher than 0.79 obtained using statistical parametric imaging. In particular, boundary artifacts were largely suppressed in the proposed imaging technique. Entropy enables using a small window for implementing ultrasound parametric imaging. PMID:28106118

Small-window parametric imaging based on information entropy for ultrasound tissue characterization

NASA Astrophysics Data System (ADS)

Tsui, Po-Hsiang; Chen, Chin-Kuo; Kuo, Wen-Hung; Chang, King-Jen; Fang, Jui; Ma, Hsiang-Yang; Chou, Dean

2017-01-01

Constructing ultrasound statistical parametric images by using a sliding window is a widely adopted strategy for characterizing tissues. Deficiency in spatial resolution, the appearance of boundary artifacts, and the prerequisite data distribution limit the practicability of statistical parametric imaging. In this study, small-window entropy parametric imaging was proposed to overcome the above problems. Simulations and measurements of phantoms were executed to acquire backscattered radiofrequency (RF) signals, which were processed to explore the feasibility of small-window entropy imaging in detecting scatterer properties. To validate the ability of entropy imaging in tissue characterization, measurements of benign and malignant breast tumors were conducted (n = 63) to compare performances of conventional statistical parametric (based on Nakagami distribution) and entropy imaging by the receiver operating characteristic (ROC) curve analysis. The simulation and phantom results revealed that entropy images constructed using a small sliding window (side length = 1 pulse length) adequately describe changes in scatterer properties. The area under the ROC for using small-window entropy imaging to classify tumors was 0.89, which was higher than 0.79 obtained using statistical parametric imaging. In particular, boundary artifacts were largely suppressed in the proposed imaging technique. Entropy enables using a small window for implementing ultrasound parametric imaging.

A study of internal drag of small-scale ducts at Mach number 4

NASA Technical Reports Server (NTRS)

Graham, L. A.; Hunton, L. W.

1972-01-01

An experimental investigation was made to examine the applicability of methods used to determine internal drag of small ducts and to study some of the problems encountered in assessing momentum losses in such ducts. Test Mach numbers ranged from 3.7 to 4.4 at angles of attack of 0 and 5 degrees and at a constant Reynolds number of 4.3 million per foot. The configurations represented small ducts used to simulate external aerodynamics of air breathing propulsion systems and consisted of wing nacelle models of ducts with circular, square, and rectangular inlets and with a two-dimensional inlet.

Conserved directed percolation: exact quasistationary distribution of small systems and Monte Carlo simulations

NASA Astrophysics Data System (ADS)

César Mansur Filho, Júlio; Dickman, Ronald

2011-05-01

We study symmetric sleepy random walkers, a model exhibiting an absorbing-state phase transition in the conserved directed percolation (CDP) universality class. Unlike most examples of this class studied previously, this model possesses a continuously variable control parameter, facilitating analysis of critical properties. We study the model using two complementary approaches: analysis of the numerically exact quasistationary (QS) probability distribution on rings of up to 22 sites, and Monte Carlo simulation of systems of up to 32 000 sites. The resulting estimates for critical exponents β, \\beta /\

Multi-scale Modeling of Arctic Clouds

NASA Astrophysics Data System (ADS)

Hillman, B. R.; Roesler, E. L.; Dexheimer, D.

2017-12-01

The presence and properties of clouds are critically important to the radiative budget in the Arctic, but clouds are notoriously difficult to represent in global climate models (GCMs). The challenge stems partly from a disconnect in the scales at which these models are formulated and the scale of the physical processes important to the formation of clouds (e.g., convection and turbulence). Because of this, these processes are parameterized in large-scale models. Over the past decades, new approaches have been explored in which a cloud system resolving model (CSRM), or in the extreme a large eddy simulation (LES), is embedded into each gridcell of a traditional GCM to replace the cloud and convective parameterizations to explicitly simulate more of these important processes. This approach is attractive in that it allows for more explicit simulation of small-scale processes while also allowing for interaction between the small and large-scale processes. The goal of this study is to quantify the performance of this framework in simulating Arctic clouds relative to a traditional global model, and to explore the limitations of such a framework using coordinated high-resolution (eddy-resolving) simulations. Simulations from the global model are compared with satellite retrievals of cloud fraction partioned by cloud phase from CALIPSO, and limited-area LES simulations are compared with ground-based and tethered-balloon measurements from the ARM Barrow and Oliktok Point measurement facilities.

Vlasov Simulation of Electrostatic Solitary Structures in Multi-Component Plasmas

NASA Technical Reports Server (NTRS)

Umeda, Takayuki; Ashour-Abdalla, Maha; Pickett, Jolene S.; Goldstein, Melvyn L.

2012-01-01

Electrostatic solitary structures have been observed in the Earth's magnetosheath by the Cluster spacecraft. Recent theoretical work has suggested that these solitary structures are modeled by electron acoustic solitary waves existing in a four-component plasma system consisting of core electrons, two counter-streaming electron beams, and one species of background ions. In this paper, the excitation of electron acoustic waves and the formation of solitary structures are studied by means of a one-dimensional electrostatic Vlasov simulation. The present result first shows that either electron acoustic solitary waves with negative potential or electron phase-space holes with positive potential are excited in four-component plasma systems. However, these electrostatic solitary structures have longer duration times and higher wave amplitudes than the solitary structures observed in the magnetosheath. The result indicates that a high-speed and small free energy source may be needed as a fifth component. An additional simulation of a five-component plasma consisting of a stable four-component plasma and a weak electron beam shows the generation of small and fast electron phase-space holes by the bump-on-tail instability. The physical properties of the small and fast electron phase-space holes are very similar to those obtained by the previous theoretical analysis. The amplitude and duration time of solitary structures in the simulation are also in agreement with the Cluster observation.

Multiscale models and stochastic simulation methods for computing rare but key binding events in cell biology

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

Guerrier, C.; Holcman, D., E-mail: david.holcman@ens.fr; Mathematical Institute, Oxford OX2 6GG, Newton Institute

The main difficulty in simulating diffusion processes at a molecular level in cell microdomains is due to the multiple scales involving nano- to micrometers. Few to many particles have to be simulated and simultaneously tracked while there are exploring a large portion of the space for binding small targets, such as buffers or active sites. Bridging the small and large spatial scales is achieved by rare events representing Brownian particles finding small targets and characterized by long-time distribution. These rare events are the bottleneck of numerical simulations. A naive stochastic simulation requires running many Brownian particles together, which is computationallymore » greedy and inefficient. Solving the associated partial differential equations is also difficult due to the time dependent boundary conditions, narrow passages and mixed boundary conditions at small windows. We present here two reduced modeling approaches for a fast computation of diffusing fluxes in microdomains. The first approach is based on a Markov mass-action law equations coupled to a Markov chain. The second is a Gillespie's method based on the narrow escape theory for coarse-graining the geometry of the domain into Poissonian rates. The main application concerns diffusion in cellular biology, where we compute as an example the distribution of arrival times of calcium ions to small hidden targets to trigger vesicular release.« less

Ensemble flood simulation for a small dam catchment in Japan using 10 and 2 km resolution nonhydrostatic model rainfalls

NASA Astrophysics Data System (ADS)

Kobayashi, Kenichiro; Otsuka, Shigenori; Apip; Saito, Kazuo

2016-08-01

This paper presents a study on short-term ensemble flood forecasting specifically for small dam catchments in Japan. Numerical ensemble simulations of rainfall from the Japan Meteorological Agency nonhydrostatic model (JMA-NHM) are used as the input data to a rainfall-runoff model for predicting river discharge into a dam. The ensemble weather simulations use a conventional 10 km and a high-resolution 2 km spatial resolutions. A distributed rainfall-runoff model is constructed for the Kasahori dam catchment (approx. 70 km2) and applied with the ensemble rainfalls. The results show that the hourly maximum and cumulative catchment-average rainfalls of the 2 km resolution JMA-NHM ensemble simulation are more appropriate than the 10 km resolution rainfalls. All the simulated inflows based on the 2 and 10 km rainfalls become larger than the flood discharge of 140 m3 s-1, a threshold value for flood control. The inflows with the 10 km resolution ensemble rainfall are all considerably smaller than the observations, while at least one simulated discharge out of 11 ensemble members with the 2 km resolution rainfalls reproduces the first peak of the inflow at the Kasahori dam with similar amplitude to observations, although there are spatiotemporal lags between simulation and observation. To take positional lags into account of the ensemble discharge simulation, the rainfall distribution in each ensemble member is shifted so that the catchment-averaged cumulative rainfall of the Kasahori dam maximizes. The runoff simulation with the position-shifted rainfalls shows much better results than the original ensemble discharge simulations.

Actinidin enhances protein digestion in the small intestine as assessed using an in vitro digestion model.

PubMed

Kaur, Lovedeep; Rutherfurd, Shane M; Moughan, Paul J; Drummond, Lynley; Boland, Mike J

2010-04-28

This paper describes an in vitro study that tests the proposition that actinidin from green kiwifruit influences the digestion of proteins in the small intestine. Different food proteins, from sources including soy, meat, milk, and cereals, were incubated in the presence or absence of green kiwifruit extract (containing actinidin) using a two-stage in vitro digestion system consisting of an incubation with pepsin at stomach pH (simulating gastric digestion) and then with added pancreatin at small intestinal pH, simulating upper tract digestion in humans. The digests from the small intestinal stage (following the gastric digestion phase) were subjected to gel electrophoresis (SDS-PAGE) to assess loss of intact protein and development of large peptides during the in vitro simulated digestion. Kiwifruit extract influenced the digestion patterns of all of the proteins to various extents. For some proteins, actinidin had little impact on digestion. However, for other proteins, the presence of kiwifruit extract resulted in a substantially greater loss of intact protein and different peptide patterns from those seen after digestion with pepsin and pancreatin alone. In particular, enhanced digestion of whey protein isolate, zein, gluten, and gliadin was observed. In addition, reverse-phase HPLC (RP-HPLC) analysis showed that a 2.5 h incubation of sodium caseinate with kiwifruit extract alone resulted in approximately 45% loss of intact protein.

Influence of small variation in impact ionization rate data on simulation of 4H-SiC IMPATT

NASA Astrophysics Data System (ADS)

Pattanaik, S. R.; Pradhan, J.; Swain, S. K.; Panda, P.; Dash, G. N.

2012-10-01

Material parameters like ionization rate coefficients for electrons and holes play important role in determining the performance of IMPATT device. Accuracy of these material data is significant for the quality of simulation results. In this paper, the influence of small variation in the ionization rate data on the performance of 4H-SiC IMPATT diode has been presented using our computer simulation program.

The aeolian wind tunnel

NASA Technical Reports Server (NTRS)

Iversen, J. D.

1991-01-01

The aeolian wind tunnel is a special case of a larger subset of the wind tunnel family which is designed to simulate the atmospheric surface layer winds to small scale (a member of this larger subset is usually called an atmospheric boundary layer wind tunnel or environmental wind tunnel). The atmospheric boundary layer wind tunnel is designed to simulate, as closely as possible, the mean velocity and turbulence that occur naturally in the atmospheric boundary layer (defined as the lowest portion of the atmosphere, of the order of 500 m, in which the winds are most greatly affected by surface roughness and topography). The aeolian wind tunnel is used for two purposes: to simulate the physics of the saltation process and to model at small scale the erosional and depositional processes associated with topographic surface features. For purposes of studying aeolian effects on the surface of Mars and Venus as well as on Earth, the aeolian wind tunnel continues to prove to be a useful tool for estimating wind speeds necessary to move small particles on the three planets as well as to determine the effects of topography on the evolution of aeolian features such as wind streaks and dune patterns.

The Strata-l Experiment on Microgravity Regolith Segregation

NASA Technical Reports Server (NTRS)

Fries, M.; Abell, P.; Brisset, J.; Britt, D.; Colwell, J.; Durda, D.; Dove, A.; Graham, L.; Hartzell, C.; John, K.;

Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule.

PubMed

Mandal, Taraknath; Marson, Ryan L; Larson, Ronald G

2016-10-04

We describe a systematic coarse-graining method to study crystallization and predict possible polymorphs of small organic molecules. In this method, a coarse-grained (CG) force field is obtained by inverse-Boltzmann iteration from the radial distribution function of atomistic simulations of the known crystal. With the force field obtained by this method, we show that CG simulations of the drug phenytoin predict growth of a crystalline slab from a melt of phenytoin, allowing determination of the fastest-growing surface, as well as giving the correct lattice parameters and crystal morphology. By applying meta-dynamics to the coarse-grained model, a new crystalline form of phenytoin (monoclinic, space group P2 1 ) was predicted which is different from the experimentally known crystal structure (orthorhombic, space group Pna2 1 ). Atomistic simulations and quantum calculations then showed the polymorph to be meta-stable at ambient temperature and pressure, and thermodynamically more stable than the conventional orthorhombic crystal at high pressure. The results suggest an efficient route to study crystal growth of small organic molecules that could also be useful for identification of possible polymorphs as well.

The statistical significance of error probability as determined from decoding simulations for long codes

NASA Technical Reports Server (NTRS)

Massey, J. L.

1976-01-01

The very low error probability obtained with long error-correcting codes results in a very small number of observed errors in simulation studies of practical size and renders the usual confidence interval techniques inapplicable to the observed error probability. A natural extension of the notion of a 'confidence interval' is made and applied to such determinations of error probability by simulation. An example is included to show the surprisingly great significance of as few as two decoding errors in a very large number of decoding trials.

Dislocation Dissociation Strongly Influences on Frank—Read Source Nucleation and Microplasticy of Materials with Low Stacking Fault Energy

NASA Astrophysics Data System (ADS)

Huang, Min-Sheng; Zhu, Ya-Xin; Li, Zhen-Huan

2014-04-01

The influence of dislocation dissociation on the evolution of Frank—Read (F-R) sources is studied using a three-dimensional discrete dislocation dynamics simulation (3D-DDD). The classical Orowan nucleation stress and recently proposed Benzerga nucleation time models for F-R sources are improved. This work shows that it is necessary to introduce the dislocation dissociation scheme into 3D-DDD simulation, especially for simulations on micro-plasticity of small sized materials with low stacking fault energy.

Exciton diffusion in disordered small molecules for organic photovoltaics: insights from first-principles simulations.

PubMed

Li, Z; Zhang, X; Lu, G

2014-05-07

Exciton diffusion in small molecules 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione [DPP(TBFu)2] is studied using first-principles simulations. We have examined dependence of exciton diffusion on structure disorder, temperature and exciton energy. We find that exciton diffusion length and diffusivity increase with structural order, temperature and the initial exciton energy. Compared to conjugated polymer poly(3-hexylthiophene) (P3HT), DPP(TBFu)2 small molecules exhibit a much higher exciton diffusivity, but a shorter lifetime. The exciton diffusion length in DPP(TBFu)2 is 50% longer than that in P3HT, yielding a higher exciton harvesting efficiency; the physical origin behind these differences is discussed. The time evolutions of exciton energy, electron-hole distance, and exciton localization are explored, and the widely speculated exciton diffusion mechanism is confirmed theoretically. The connection between exciton diffusion and carrier mobilities is also studied. Finally we point out the possibility to estimate exciton diffusivity by measuring carrier mobilities under AC electric fields.

Large-eddy simulations of a forced homogeneous isotropic turbulence with polymer additives

NASA Astrophysics Data System (ADS)

Wang, Lu; Cai, Wei-Hua; Li, Feng-Chen

2014-03-01

Large-eddy simulations (LES) based on the temporal approximate deconvolution model were performed for a forced homogeneous isotropic turbulence (FHIT) with polymer additives at moderate Taylor Reynolds number. Finitely extensible nonlinear elastic in the Peterlin approximation model was adopted as the constitutive equation for the filtered conformation tensor of the polymer molecules. The LES results were verified through comparisons with the direct numerical simulation results. Using the LES database of the FHIT in the Newtonian fluid and the polymer solution flows, the polymer effects on some important parameters such as strain, vorticity, drag reduction, and so forth were studied. By extracting the vortex structures and exploring the flatness factor through a high-order correlation function of velocity derivative and wavelet analysis, it can be found that the small-scale vortex structures and small-scale intermittency in the FHIT are all inhibited due to the existence of the polymers. The extended self-similarity scaling law in the polymer solution flow shows no apparent difference from that in the Newtonian fluid flow at the currently simulated ranges of Reynolds and Weissenberg numbers.

Mock juror sampling issues in jury simulation research: A meta-analysis.

PubMed

Bornstein, Brian H; Golding, Jonathan M; Neuschatz, Jeffrey; Kimbrough, Christopher; Reed, Krystia; Magyarics, Casey; Luecht, Katherine

2017-02-01

The advantages and disadvantages of jury simulation research have often been debated in the literature. Critics chiefly argue that jury simulations lack verisimilitude, particularly through their use of student mock jurors, and that this limits the generalizabilty of the findings. In the present article, the question of sample differences (student v. nonstudent) in jury research was meta-analyzed for 6 dependent variables: 3 criminal (guilty verdicts, culpability, and sentencing) and 3 civil (liability verdicts, continuous liability, and damages). In total, 53 studies (N = 17,716) were included in the analysis (40 criminal and 13 civil). The results revealed that guilty verdicts, culpability ratings, and damage awards did not vary with sample. Furthermore, the variables that revealed significant or marginally significant differences, sentencing and liability judgments, had small or contradictory effect sizes (e.g., effects on dichotomous and continuous liability judgments were in opposite directions). In addition, with the exception of trial presentation medium, moderator effects were small and inconsistent. These results may help to alleviate concerns regarding the use of student samples in jury simulation research. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Heritability of decisions and outcomes of public goods games

PubMed Central

Hiraishi, Kai; Shikishima, Chizuru; Yamagata, Shinji; Ando, Juko

2015-01-01

Prosociality is one of the most distinctive features of human beings but there are individual differences in cooperative behavior. Employing the twin method, we examined the heritability of cooperativeness and its outcomes on public goods games using a strategy method. In two experiments (Study 1 and Study 2), twin participants were asked to indicate (1) how much they would contribute to a group when they did not know how much the other group members were contributing, and (2) how much they would contribute if they knew the contributions of others. Overall, the heritability estimates were relatively small for each type of decision, but heritability was greater when participants knew that the others had made larger contributions. Using registered decisions in Study 2, we conducted seven Monte Carlo simulations to examine genetic and environmental influences on the expected game payoffs. For the simulated one-shot game, the heritability estimates were small, comparable to those of game decisions. For the simulated iterated games, we found that the genetic influences first decreased, then increased as the numbers of iterations grew. The implication for the evolution of individual differences in prosociality is discussed. PMID:25954213

Particle-in-cell simulations of the plasma interaction with poloidal gaps in the ITER divertor outer vertical target

NASA Astrophysics Data System (ADS)

Komm, M.; Gunn, J. P.; Dejarnac, R.; Pánek, R.; Pitts, R. A.; Podolník, A.

2017-12-01

Predictive modelling of the heat flux distribution on ITER tungsten divertor monoblocks is a critical input to the design choice for component front surface shaping and for the understanding of power loading in the case of small-scale exposed edges. This paper presents results of particle-in-cell (PIC) simulations of plasma interaction in the vicinity of poloidal gaps between monoblocks in the high heat flux areas of the ITER outer vertical target. The main objective of the simulations is to assess the role of local electric fields which are accounted for in a related study using the ion orbit approach including only the Lorentz force (Gunn et al 2017 Nucl. Fusion 57 046025). Results of the PIC simulations demonstrate that even if in some cases the electric field plays a distinct role in determining the precise heat flux distribution, when heat diffusion into the bulk material is taken into account, the thermal responses calculated using the PIC or ion orbit approaches are very similar. This is a consequence of the small spatial scales over which the ion orbits distribute the power. The key result of this study is that the computationally much less intensive ion orbit approximation can be used with confidence in monoblock shaping design studies, thus validating the approach used in Gunn et al (2017 Nucl. Fusion 57 046025).

Pharmacokinetic-Pharmacodynamic Modeling of the Anti-Tumor Effect of Sunitinib Combined with Dopamine in the Human Non-Small Cell Lung Cancer Xenograft.

PubMed

Hao, Fangran; Wang, Siyuan; Zhu, Xiao; Xue, Junsheng; Li, Jingyun; Wang, Lijie; Li, Jian; Lu, Wei; Zhou, Tianyan

2017-02-01

To investigate the anti-tumor effect of sunitinib in combination with dopamine in the treatment of nu/nu nude mice bearing non-small cell lung cancer (NSCLC) A549 cells and to develop the combination PK/PD model. Further, simulations were conducted to optimize the administration regimens. A PK/PD model was developed based on our preclinical experiment to explore the relationship between plasma concentration and drug effect quantitatively. Further, the model was evaluated and validated. By fixing the parameters obtained from the PK/PD model, simulations were built to predict the tumor suppression under various regimens. The synergistic effect was observed between sunitinib and dopamine in the study, which was confirmed by the effect constant (GAMA, estimated as 2.49). The enhanced potency of dopamine on sunitinib was exerted by on/off effect in the PK/PD model. The optimal dose regimen was selected as sunitinib (120 mg/kg, q3d) in combination with dopamine (2 mg/kg, q3d) based on the simulation study. The synergistic effect of sunitinib and dopamine was demonstrated by the preclinical experiment and confirmed by the developed PK/PD model. In addition, the regimens were optimized by means of modeling as well as simulation, which may be conducive to clinical study.

Towards photonic quantum simulation of ground states of frustrated Heisenberg spin systems

PubMed Central

Ma, Xiao-song; Dakić, Borivoje; Kropatschek, Sebastian; Naylor, William; Chan, Yang-hao; Gong, Zhe-xuan; Duan, Lu-ming; Zeilinger, Anton; Walther, Philip

2014-01-01

Photonic quantum simulators are promising candidates for providing insight into other small- to medium-sized quantum systems. Recent experiments have shown that photonic quantum systems have the advantage to exploit quantum interference for the quantum simulation of the ground state of Heisenberg spin systems. Here we experimentally characterize this quantum interference at a tuneable beam splitter and further investigate the measurement-induced interactions of a simulated four-spin system by comparing the entanglement dynamics using pairwise concurrence. We also study theoretically a four-site square lattice with next-nearest neighbor interactions and a six-site checkerboard lattice, which might be in reach of current technology. PMID:24394808

Simulation and Measurements of Small Arms Blast Wave Overpressure in the Process of Designing a Silencer

NASA Astrophysics Data System (ADS)

Hristov, Nebojša; Kari, Aleksandar; Jerković, Damir; Savić, Slobodan; Sirovatka, Radoslav

2015-02-01

Simulation and measurements of muzzle blast overpressure and its physical manifestations are studied in this paper. The use of a silencer can have a great influence on the overpressure intensity. A silencer is regarded as an acoustic transducer and a waveguide. Wave equations for an acoustic dotted source of directed effect are used for physical interpretation of overpressure as an acoustic phenomenon. Decomposition approach has proven to be suitable to describe the formation of the output wave of the wave transducer. Electroacoustic analogies are used for simulations. A measurement chain was used to compare the simulation results with the experimental ones.

Large-scale dynamo growth rates from numerical simulations and implications for mean-field theories

NASA Astrophysics Data System (ADS)

Park, Kiwan; Blackman, Eric G.; Subramanian, Kandaswamy

2013-05-01

Understanding large-scale magnetic field growth in turbulent plasmas in the magnetohydrodynamic limit is a goal of magnetic dynamo theory. In particular, assessing how well large-scale helical field growth and saturation in simulations match those predicted by existing theories is important for progress. Using numerical simulations of isotropically forced turbulence without large-scale shear with its implications, we focus on several additional aspects of this comparison: (1) Leading mean-field dynamo theories which break the field into large and small scales predict that large-scale helical field growth rates are determined by the difference between kinetic helicity and current helicity with no dependence on the nonhelical energy in small-scale magnetic fields. Our simulations show that the growth rate of the large-scale field from fully helical forcing is indeed unaffected by the presence or absence of small-scale magnetic fields amplified in a precursor nonhelical dynamo. However, because the precursor nonhelical dynamo in our simulations produced fields that were strongly subequipartition with respect to the kinetic energy, we cannot yet rule out the potential influence of stronger nonhelical small-scale fields. (2) We have identified two features in our simulations which cannot be explained by the most minimalist versions of two-scale mean-field theory: (i) fully helical small-scale forcing produces significant nonhelical large-scale magnetic energy and (ii) the saturation of the large-scale field growth is time delayed with respect to what minimalist theory predicts. We comment on desirable generalizations to the theory in this context and future desired work.

Large-scale dynamo growth rates from numerical simulations and implications for mean-field theories.

PubMed

Park, Kiwan; Blackman, Eric G; Subramanian, Kandaswamy

2013-05-01

Understanding large-scale magnetic field growth in turbulent plasmas in the magnetohydrodynamic limit is a goal of magnetic dynamo theory. In particular, assessing how well large-scale helical field growth and saturation in simulations match those predicted by existing theories is important for progress. Using numerical simulations of isotropically forced turbulence without large-scale shear with its implications, we focus on several additional aspects of this comparison: (1) Leading mean-field dynamo theories which break the field into large and small scales predict that large-scale helical field growth rates are determined by the difference between kinetic helicity and current helicity with no dependence on the nonhelical energy in small-scale magnetic fields. Our simulations show that the growth rate of the large-scale field from fully helical forcing is indeed unaffected by the presence or absence of small-scale magnetic fields amplified in a precursor nonhelical dynamo. However, because the precursor nonhelical dynamo in our simulations produced fields that were strongly subequipartition with respect to the kinetic energy, we cannot yet rule out the potential influence of stronger nonhelical small-scale fields. (2) We have identified two features in our simulations which cannot be explained by the most minimalist versions of two-scale mean-field theory: (i) fully helical small-scale forcing produces significant nonhelical large-scale magnetic energy and (ii) the saturation of the large-scale field growth is time delayed with respect to what minimalist theory predicts. We comment on desirable generalizations to the theory in this context and future desired work.

Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces.

PubMed

Ghanakota, Phani; van Vlijmen, Herman; Sherman, Woody; Beuming, Thijs

2018-04-23

The ability to target protein-protein interactions (PPIs) with small molecule inhibitors offers great promise in expanding the druggable target space and addressing a broad range of untreated diseases. However, due to their nature and function of interacting with protein partners, PPI interfaces tend to extend over large surfaces without the typical pockets of enzymes and receptors. These features present unique challenges for small molecule inhibitor design. As such, determining whether a particular PPI of interest could be pursued with a small molecule discovery strategy requires an understanding of the characteristics of the PPI interface and whether it has hotspots that can be leveraged by small molecules to achieve desired potency. Here, we assess the ability of mixed-solvent molecular dynamic (MSMD) simulations to detect hotspots at PPI interfaces. MSMD simulations using three cosolvents (acetonitrile, isopropanol, and pyrimidine) were performed on a large test set of 21 PPI targets that have been experimentally validated by small molecule inhibitors. We compare MSMD, which includes explicit solvent and full protein flexibility, to a simpler approach that does not include dynamics or explicit solvent (SiteMap) and find that MSMD simulations reveal additional information about the characteristics of these targets and the ability for small molecules to inhibit the PPI interface. In the few cases were MSMD simulations did not detect hotspots, we explore the shortcomings of this technique and propose future improvements. Finally, using Interleukin-2 as an example, we highlight the advantage of the MSMD approach for detecting transient cryptic druggable pockets that exists at PPI interfaces.

SERS and MD simulation studies of a kinase inhibitor demonstrate the emergence of a potential drug discovery tool.

PubMed

Karthigeyan, Dhanasekaran; Siddhanta, Soumik; Kishore, Annavarapu Hari; Perumal, Sathya S R R; Ågren, Hans; Sudevan, Surabhi; Bhat, Akshay V; Balasubramanyam, Karanam; Subbegowda, Rangappa Kanchugarakoppal; Kundu, Tapas K; Narayana, Chandrabhas

2014-07-22

We demonstrate the use of surface-enhanced Raman spectroscopy (SERS) as an excellent tool for identifying the binding site of small molecules on a therapeutically important protein. As an example, we show the specific binding of the common antihypertension drug felodipine to the oncogenic Aurora A kinase protein via hydrogen bonding interactions with Tyr-212 residue to specifically inhibit its activity. Based on SERS studies, molecular docking, molecular dynamics simulation, biochemical assays, and point mutation-based validation, we demonstrate the surface-binding mode of this molecule in two similar hydrophobic pockets in the Aurora A kinase. These binding pockets comprise the same unique hydrophobic patches that may aid in distinguishing human Aurora A versus human Aurora B kinase in vivo. The application of SERS to identify the specific interactions between small molecules and therapeutically important proteins by differentiating competitive and noncompetitive inhibition demonstrates its ability as a complementary technique. We also present felodipine as a specific inhibitor for oncogenic Aurora A kinase. Felodipine retards the rate of tumor progression in a xenografted nude mice model. This study reveals a potential surface pocket that may be useful for developing small molecules by selectively targeting the Aurora family kinases.

Exploring simulated early star formation in the context of the ultrafaint dwarf galaxies

NASA Astrophysics Data System (ADS)

Corlies, Lauren; Johnston, Kathryn V.; Wise, John H.

2018-04-01

Ultrafaint dwarf galaxies (UFDs) are typically assumed to have simple, stellar populations with star formation ending at reionization. Yet as the observations of these galaxies continue to improve, their star formation histories (SFHs) are revealed to be more complicated than previously thought. In this paper, we study how star formation, chemical enrichment, and mixing proceed in small, dark matter haloes at early times using a high-resolution, cosmological, hydrodynamical simulation. The goals are to inform the future use of analytic models and to explore observable properties of the simulated haloes in the context of UFD data. Specifically, we look at analytic approaches that might inform metal enrichment within and beyond small galaxies in the early Universe. We find that simple assumptions for modelling the extent of supernova-driven winds agree with the simulation on average, whereas inhomogeneous mixing and gas flows have a large effect on the spread in simulated stellar metallicities. In the context of the UFDs, this work demonstrates that simulations can form haloes with a complex SFH and a large spread in the metallicity distribution function within a few hundred Myr in the early Universe. In particular, bursty and continuous star formation are seen in the simulation and both scenarios have been argued from the data. Spreads in the simulated metallicities, however, remain too narrow and too metal-rich when compared to the UFDs. Future work is needed to help reduce these discrepancies and advance our interpretation of the data.

Small-Signal Dynamic Analysis of LCC-HVDC with STATCOM at the Inverter Busbar

NASA Astrophysics Data System (ADS)

Liu, Dong; Jiang, Wen; Guo, Chunyi; Rehman, Atiq Ur; Zhao, Chengyong

2018-01-01

This paper develops a linearized small-signal dynamic model of a Line-Commutated-Converter based HVDC (LCC-HVDC) system with STATCOM at the inverter busbar, and validates its accuracy by comparing time-domain responses from small-signal model and PSCAD-based simulation results. Considering the potential impact of Phase-Locked-Loop (PLL) parameters on the study system and the close connection of STATCOM and LCC inverter station at AC busbar, this paper investigates the impact of PLL gains and AC voltage control parameters of STATCOM on the system small-signal stability. The studies show that (i) the PLL gain has highly impact on the study system and smaller PLL gains are preferable; (ii) larger values of both the proportional gain and the integral gain of AC voltage controller of STATCOM could result in oscillation/instability of the system.

SUNREL Energy Simulation Software | Buildings | NREL

Science.gov Websites

SUNREL Energy Simulation Software SUNREL Energy Simulation Software SUNREL® is a hourly building energy simulation program that aids in the design of small energy-efficient buildings where the loads are

Propulsion simulator for magnetically-suspended wind tunnel models

NASA Technical Reports Server (NTRS)

Joshi, Prakash B.; Goldey, C. L.; Sacco, G. P.; Lawing, Pierce L.

1991-01-01

The objective of phase two of a current investigation sponsored by NASA Langley Research Center is to demonstrate the measurement of aerodynamic forces/moments, including the effects of exhaust gases, in magnetic suspension and balance system (MSBS) wind tunnels. Two propulsion simulator models are being developed: a small-scale and a large-scale unit, both employing compressed, liquified carbon dioxide as propellant. The small-scale unit was designed, fabricated, and statically-tested at Physical Sciences Inc. (PSI). The large-scale simulator is currently in the preliminary design stage. The small-scale simulator design/development is presented, and the data from its static firing on a thrust stand are discussed. The analysis of this data provides important information for the design of the large-scale unit. A description of the preliminary design of the device is also presented.

Simulation of an automatically-controlled STOL aircraft in a microwave landing system multipath environment

NASA Technical Reports Server (NTRS)

Toda, M.; Brown, S. C.; Burrous, C. N.

1976-01-01

The simulated response is described of a STOL aircraft to Microwave Landing System (MLS) multipath errors during final approach and touchdown. The MLS azimuth, elevation, and DME multipath errors were computed for a relatively severe multipath environment at Crissy Field California, utilizing an MLS multipath simulation at MIT Lincoln Laboratory. A NASA/Ames six-degree-of-freedom simulation of an automatically-controlled deHavilland C-8A STOL aircraft was used to determine the response to these errors. The results show that the aircraft response to all of the Crissy Field MLS multipath errors was small. The small MLS azimuth and elevation multipath errors did not result in any discernible aircraft motion, and the aircraft response to the relatively large (200-ft (61-m) peak) DME multipath was noticeable but small.

3D Heart: a new visual training method for electrocardiographic analysis.

PubMed

Olson, Charles W; Lange, David; Chan, Jack-Kang; Olson, Kim E; Albano, Alfred; Wagner, Galen S; Selvester, Ronald H S

2007-01-01

This new training method is based on developing a sound understanding of the sequence in which electrical excitation spreads through both the normal and the infarcted myocardium. The student is made aware of the cardiac electrical performance through a series of 3-dimensional pictures during the excitation process. The electrocardiogram 3D Heart 3-dimensional program contains a variety of different activation simulations. Currently, this program enables the user to view the activation simulation for all of the following pathology examples: normal activation; large, medium, and small anterior myocardial infarction (MI); large, medium, and small posterolateral MI; large, medium, and small inferior MI. Simulations relating to other cardiac abnormalities, such as bundle branch block and left ventricular hypertrophy fasicular block, are being developed as part of a National Institute of Health (NIH) Phase 1 Small Business Innovation Research (SBIR) program.

Collision-Induced Dissociation of Electrosprayed NaCl Clusters: Using Molecular Dynamics Simulations to Visualize Reaction Cascades in the Gas Phase

NASA Astrophysics Data System (ADS)

Schachel, Tilo D.; Metwally, Haidy; Popa, Vlad; Konermann, Lars

2016-11-01

Infusion of NaCl solutions into an electrospray ionization (ESI) source produces [Na( n+1)Cl n ]+ and other gaseous clusters. The n = 4, 13, 22 magic number species have cuboid ground state structures and exhibit elevated abundance in ESI mass spectra. Relatively few details are known regarding the mechanisms whereby these clusters undergo collision-induced dissociation (CID). The current study examines to what extent molecular dynamics (MD) simulations can be used to garner insights into the sequence of events taking place during CID. Experiments on singly charged clusters reveal that the loss of small neutrals is the dominant fragmentation pathway. MD simulations indicate that the clusters undergo extensive structural fluctuations prior to decomposition. Consistent with the experimentally observed behavior, most of the simulated dissociation events culminate in ejection of small neutrals ([NaCl] i , with i = 1, 2, 3). The MD data reveal that the prevalence of these dissociation channels is linked to the presence of short-lived intermediates where a relatively compact core structure carries a small [NaCl] i protrusion. The latter can separate from the parent cluster via cleavage of a single Na-Cl contact. Fragmentation events of this type are kinetically favored over other dissociation channels that would require the quasi-simultaneous rupture of multiple electrostatic contacts. The CID behavior of NaCl cluster ions bears interesting analogies to that of collisionally activated protein complexes. Overall, it appears that MD simulations represent a valuable tool for deciphering the dissociation of noncovalently bound systems in the gas phase.

Molecular dynamics simulation analysis of the effect of T790M mutation on epidermal growth factor receptor protein architecture in non-small cell lung carcinoma.

PubMed

Peng, Xiao-Nu; Wang, Jing; Zhang, Wei

2017-08-01

Non-small cell lung cancer etiology and its treatment failure are due to epidermal growth factor receptor (EGFR) kinase domain mutations at amino acid position 790. The mutational change from threonine to methionine at position 790 (T790M) is responsible for tyrosine kinase inhibition failure. Using molecular dynamic simulation, the present study investigated the architectural changes occurring at the atomic scale. The 50-nsec runs using a GROMOS force field for wild-type and mutant EGFR's kinase domains were investigated for contrasting variations using Gromacs inbuilt tools. The adenosine triphosphate binding domain and the active site of EGFR were studied extensively in order to understand the structural changes. All the parameters investigated in the present study revealed considerable changes in the studied structures, and the knowledge gained from this may be used to develop novel kinase inhibitors that will be effective irrespective of the structural alterations in kinase domain.

Stochastic Modeling of CO2 Migrations and Chemical Reactions in Deep Saline Formations

NASA Astrophysics Data System (ADS)

Ni, C.; Lee, I.; Lin, C.

2013-12-01

Carbon capture and storage (CCS) has been recognized the feasible technology that can significant reduce the anthropogenic CO2 emissions from large point sources. The CO2 injection in geological formations is one of the options to permanently store the captured CO2. Based on this concept a large number of target formations have been identified and intensively investigated with different types of techniques such as the hydrogeophysical experiments or numerical simulations. The numerical simulations of CO2 migrations in saline formations recently gather much attention because a number of models are available for this purpose and there are potential sites existing in many countries. The lower part of Cholan Formation (CF) near Changhua Coastal Industrial Park (CCIP) in west central Taiwan was identified the largest potential site for CO2 sequestration. The top elevations of the KF in this area varies from 1300 to 1700m below the sea level. Laboratory experiment showed that the permeability of CF is 10-14 to 10-12 m2. Over the years the offshore seismic survey and limited onshore borehole logs have provided information for the simulation of CO2 migration in the CF although the original investigations might not focus on the purpose of CO2 sequestration. In this study we modify the TOUGHREACT model to consider the small-scale heterogeneity in target formation and the cap rock of upper CF. A Monte Carlo Simulation (MCS) approach based on the TOUGHREACT model is employed to quantify the effect of small-scale heterogeneity on the CO2 migrations and hydrochemical reactions in the CF. We assume that the small-scale variability of permeability in KF can be described with a known Gaussian distribution. Therefore, the Gaussian type random field generator such as Sequential Gaussian Simulation (SGSIM) in Geostatistical Software Library (GSLIB) can be used to provide the random permeability realizations for the MCS. A variety of statistical parameters such as the variances and correlation lengths in a Gaussian covariance model are varied in the MCS and the uncertainty of the CO2 and other chemical concentrations are evaluated based on 144 random realizations. In this study a constant injection rate of100Mt/year supercritical CO2 is applied in the bottom of CF. The continuous injection time is 20 years and the uncertainty results are evaluated at 100 years. By comparing with the case without small-scale variability simulation results show that the CO2 plume sizes in the horizontal direction increase from tens of meters to hundreds of meters when the variances of small-scale variability are varied from 1.0 to 4.0. The changes of correlation lengths (i.e., from 100m, 200m, to 400m) show small contribution on the size increases of CO2 plumes. Other uncertainties of chemical concentrations show behaviors similar to the CO2 plume patterns.

Development and implementation of a laboratory spray device and rainfall simulator for retention research using small amounts of agroformulations.

PubMed

Zwertvaegher, Ingrid Ka; Van Daele, Inge; Verheesen, Peter; Peferoen, Marnix; Nuyttens, David

2017-01-01

Rainfall greatly affects the retention of foliar-applied agroformulations. Improving their resistance to wash-off is therefore of great importance in spray applications. When developing such formulations, small-scale laboratory assays are generally required. A set-up for retention studies using only small amounts of agroformulations (<0.5 L) was developed. The set-up consists of a spray device and a rainfall simulator. The effect of rain quantity (1, 3, 6 mm) on the spray retention of agroformulations was evaluated using this set-up. The data showed that uniform and repeatable spraying was achieved with the small-scale spray device (coefficient of variation 23.4%) on potato pot plants (Solanum tuberosum L.). Rain quantity significantly affected the spray retention. Approximately 40% of the initial deposition was lost after 1 mm of rain at an intensity of 25 mm h -1 . Additional losses decreased with increasing volumes of rain (65 and 80% loss after 3 and 6 mm of rain respectively). Future studies could implement the set-up to evaluate the effect of different rainfall characteristics and formulations on spray retention in order to improve the rainfastness of agroformulations. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Enhancement of Performance and Mechanism Studies of All-Solution Processed Small-Molecule based Solar Cells with an Inverted Structure.

PubMed

Long, Guankui; Wu, Bo; Yang, Xuan; Kan, Bin; Zhou, Ye-Cheng; Chen, Li-Chuan; Wan, Xiangjian; Zhang, Hao-Li; Sum, Tze Chien; Chen, Yongsheng

2015-09-30

Both solution-processed polymers and small molecule based solar cells have achieved PCEs over 9% with the conventional device structure. However, for the practical applications of photovoltaic technology, further enhancement of both device performance and stability are urgently required, particularly for the inverted structure devices, since this architecture will probably be most promising for the possible coming commercialization. In this work, we have fabricated both conventional and inverted structure devices using the same small molecular donor/acceptor materials and compared the performance of both device structures, and found that the inverted structure based device gave significantly improved performance, the highest PCE so far for inverted structure based device using small molecules as the donor. Furthermore, the inverted device shows a remarkable stability with almost no obvious degradation after three months. Systematic device physics and charge generation dynamics studies, including optical simulation, light-intensity-dependent current-voltage experiments, photocurrent density-effective voltage analyses, transient absorption measurements, and electrical simulations, indicate that the significantly enhanced performance using inverted device is ascribed to the increasing of Jsc compared to the conventional device, which in turn is mainly attributed to the increased absorption of photons in the active layers, rather than the reduced nongeminate recombination.

Design and assessment of a novel SPECT system for desktop open-gantry imaging of small animals: A simulation study

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

Zeraatkar, Navid; Farahani, Mohammad Hossein; Rahmim, Arman

Purpose: Given increasing efforts in biomedical research utilizing molecular imaging methods, development of dedicated high-performance small-animal SPECT systems has been growing rapidly in the last decade. In the present work, we propose and assess an alternative concept for SPECT imaging enabling desktop open-gantry imaging of small animals. Methods: The system, PERSPECT, consists of an imaging desk, with a set of tilted detector and pinhole collimator placed beneath it. The object to be imaged is simply placed on the desk. Monte Carlo (MC) and analytical simulations were utilized to accurately model and evaluate the proposed concept and design. Furthermore, a dedicatedmore » image reconstruction algorithm, finite-aperture-based circular projections (FABCP), was developed and validated for the system, enabling more accurate modeling of the system and higher quality reconstructed images. Image quality was quantified as a function of different tilt angles in the acquisition and number of iterations in the reconstruction algorithm. Furthermore, more complex phantoms including Derenzo, Defrise, and mouse whole body were simulated and studied. Results: The sensitivity of the PERSPECT was 207 cps/MBq. It was quantitatively demonstrated that for a tilt angle of 30°, comparable image qualities were obtained in terms of normalized squared error, contrast, uniformity, noise, and spatial resolution measurements, the latter at ∼0.6 mm. Furthermore, quantitative analyses demonstrated that 3 iterations of FABCP image reconstruction (16 subsets/iteration) led to optimally reconstructed images. Conclusions: The PERSPECT, using a novel imaging protocol, can achieve comparable image quality performance in comparison with a conventional pinhole SPECT with the same configuration. The dedicated FABCP algorithm, which was developed for reconstruction of data from the PERSPECT system, can produce high quality images for small-animal imaging via accurate modeling of the system as incorporated in the forward- and back-projection steps. Meanwhile, the developed MC model and the analytical simulator of the system can be applied for further studies on development and evaluation of the system.« less

Conceptualization of preferential flow for hillslope stability assessment

NASA Astrophysics Data System (ADS)

Kukemilks, Karlis; Wagner, Jean-Frank; Saks, Tomas; Brunner, Philip

2018-03-01

This study uses two approaches to conceptualize preferential flow with the goal to investigate their influence on hillslope stability. Synthetic three-dimensional hydrogeological models using dual-permeability and discrete-fracture conceptualization were subsequently integrated into slope stability simulations. The slope stability simulations reveal significant differences in slope stability depending on the preferential flow conceptualization applied, despite similar small-scale hydrogeological responses of the system. This can be explained by a local-scale increase of pore-water pressures observed in the scenario with discrete fractures. The study illustrates the critical importance of correctly conceptualizing preferential flow for slope stability simulations. It further demonstrates that the combination of the latest generation of physically based hydrogeological models with slope stability simulations allows for improvement to current modeling approaches through more complex consideration of preferential flow paths.

Thermodynamic properties of hydrogen dissociation reaction from the small system method and reactive force field ReaxFF

NASA Astrophysics Data System (ADS)

Trinh, Thuat T.; Meling, Nora; Bedeaux, Dick; Kjelstrup, Signe

2017-03-01

We present thermodynamic properties of the H2 dissociation reaction by means of the Small System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic correction factors, partial molar enthalpies and heat capacities of the reactant and product were obtained in the high temperature range; up to 30,000 K. The results obtained from the ReaxFF potential agree well with previous results obtained with a three body potential (TBP). This indicates that the popular reactive force field method can be combined well with the newly developed SSM in realistic simulations of chemical reactions. The approach may be useful in the study of heat and mass transport in combination with chemical reactions.

Vesicle solubilization by bile salts: comparison of macroscopic theory and simulation.

PubMed

Haustein, M; Wahab, M; Mögel, H-J; Schiller, P

2015-04-14

Lipid metabolism is accompanied by the solubilization of lipid bilayer membranes by bile salts. We use Brownian dynamics simulations to study the solubilization of model membranes and vesicles by sodium cholate. The solubilization pathways of small and large vesicles are found to be different. Both results for small and large vesicles can be compared with predictions of a macroscopic theoretical description. The line tension of bilayer edges is an important parameter in the solubilization process. We propose a simple method to determine the line tension by analyzing the shape fluctuations of planar membrane patches. Macroscopic mechanical models provide a reasonable explanation for processes observed when a spherical vesicle consisting of lipids and adsorbed bile salt molecules is transformed into mixed lipid-bile salt micelles.

The topology of large-scale structure. V - Two-dimensional topology of sky maps

NASA Astrophysics Data System (ADS)

Gott, J. R., III; Mao, Shude; Park, Changbom; Lahav, Ofer

1992-01-01

A 2D algorithm is applied to observed sky maps and numerical simulations. It is found that when topology is studied on smoothing scales larger than the correlation length, the topology is approximately in agreement with the random phase formula for the 2D genus-threshold density relation, G2(nu) varies as nu(e) exp-nu-squared/2. Some samples show small 'meatball shifts' similar to those seen in corresponding 3D observational samples and similar to those produced by biasing in cold dark matter simulations. The observational results are thus consistent with the standard model in which the structure in the universe today has grown from small fluctuations caused by random quantum noise in the early universe.

Modal interactions between a large-wavelength inclined interface and small-wavelength multimode perturbations in a Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

McFarland, Jacob A.; Reilly, David; Black, Wolfgang; Greenough, Jeffrey A.; Ranjan, Devesh

2015-07-01

The interaction of a small-wavelength multimodal perturbation with a large-wavelength inclined interface perturbation is investigated for the reshocked Richtmyer-Meshkov instability using three-dimensional simulations. The ares code, developed at Lawrence Livermore National Laboratory, was used for these simulations and a detailed comparison of simulation results and experiments performed at the Georgia Tech Shock Tube facility is presented first for code validation. Simulation results are presented for four cases that vary in large-wavelength perturbation amplitude and the presence of secondary small-wavelength multimode perturbations. Previously developed measures of mixing and turbulence quantities are presented that highlight the large variation in perturbation length scales created by the inclined interface and the multimode complex perturbation. Measures are developed for entrainment, and turbulence anisotropy that help to identify the effects of and competition between each perturbations type. It is shown through multiple measures that before reshock the flow processes a distinct memory of the initial conditions that is present in both large-scale-driven entrainment measures and small-scale-driven mixing measures. After reshock the flow develops to a turbulentlike state that retains a memory of high-amplitude but not low-amplitude large-wavelength perturbations. It is also shown that the high-amplitude large-wavelength perturbation is capable of producing small-scale mixing and turbulent features similar to the small-wavelength multimode perturbations.

Nonlinear effects of locally heterogeneous hydraulic conductivity fields on regional stream-aquifer exchanges

NASA Astrophysics Data System (ADS)

Zhu, J.; Winter, C. L.; Wang, Z.

2015-08-01

Computational experiments are performed to evaluate the effects of locally heterogeneous conductivity fields on regional exchanges of water between stream and aquifer systems in the Middle Heihe River Basin (MHRB) of northwestern China. The effects are found to be nonlinear in the sense that simulated discharges from aquifers to streams are systematically lower than discharges produced by a base model parameterized with relatively coarse effective conductivity. A similar, but weaker, effect is observed for stream leakage. The study is organized around three hypotheses: (H1) small-scale spatial variations of conductivity significantly affect regional exchanges of water between streams and aquifers in river basins, (H2) aggregating small-scale heterogeneities into regional effective parameters systematically biases estimates of stream-aquifer exchanges, and (H3) the biases result from slow-paths in groundwater flow that emerge due to small-scale heterogeneities. The hypotheses are evaluated by comparing stream-aquifer fluxes produced by the base model to fluxes simulated using realizations of the MHRB characterized by local (grid-scale) heterogeneity. Levels of local heterogeneity are manipulated as control variables by adjusting coefficients of variation. All models are implemented using the MODFLOW simulation environment, and the PEST tool is used to calibrate effective conductivities defined over 16 zones within the MHRB. The effective parameters are also used as expected values to develop log-normally distributed conductivity (K) fields on local grid scales. Stream-aquifer exchanges are simulated with K fields at both scales and then compared. Results show that the effects of small-scale heterogeneities significantly influence exchanges with simulations based on local-scale heterogeneities always producing discharges that are less than those produced by the base model. Although aquifer heterogeneities are uncorrelated at local scales, they appear to induce coherent slow-paths in groundwater fluxes that in turn reduce aquifer-stream exchanges. Since surface water-groundwater exchanges are critical hydrologic processes in basin-scale water budgets, these results also have implications for water resources management.

Validated finite element analyses of WaveOne Endodontic Instruments: a comparison between M-Wire and NiTi alloys.

PubMed

Bonessio, N; Pereira, E S J; Lomiento, G; Arias, A; Bahia, M G A; Buono, V T L; Peters, O A

2015-05-01

To validate torsional analysis, based on finite elements, of WaveOne instruments against in vitro tests and to model the effects of different nickel-titanium (NiTi) materials. WaveOne reciprocating instruments (Small, Primary and Large, n = 8 each, M-Wire) were tested under torsion according to standard ISO 3630-1. Torsional profiles including torque and angle at fracture were determined. Test conditions were reproduced through Finite Element Analysis (FEA) simulations based on micro-CT scans at 10-μm resolution; results were compared to experimental data using analysis of variance and two-sided one sample t-tests. The same simulation was performed on virtual instruments with identical geometry and load condition, based on M-Wire or conventional NiTi alloy. Torsional profiles from FEA simulations were in significant agreement with the in vitro results. Therefore, the models developed in this study were accurate and able to provide reliable simulation of the torsional performance. Stock NiTi files under torsional tests had up to 44.9%, 44.9% and 44.1% less flexibility than virtual M-Wire files at small deflections for Small, Primary and Large instruments, respectively. As deflection levels increased, the differences in flexibility between the two sets of simulated instruments decreased until fracture. Stock NiTi instruments had a torsional fracture resistance up to 10.3%, 8.0% and 7.4% lower than the M-Wire instruments, for the Small, Primary and Large file, respectively. M-Wire instruments benefitted primarily through higher material flexibility while still at low deflection levels, compared with conventional NiTi alloy. At fracture, the instruments did not take complete advantage of the enhanced fractural resistance of the M-Wire material, which determines only limited improvements of the torsional performance. © 2014 International Endodontic Journal. Published by John Wiley & Sons Ltd.

A circuit-based photovoltaic module simulator with shadow and fault settings

NASA Astrophysics Data System (ADS)

Chao, Kuei-Hsiang; Chao, Yuan-Wei; Chen, Jyun-Ping

2016-03-01

The main purpose of this study was to develop a photovoltaic (PV) module simulator. The proposed simulator, using electrical parameters from solar cells, could simulate output characteristics not only during normal operational conditions, but also during conditions of partial shadow and fault conditions. Such a simulator should possess the advantages of low cost, small size and being easily realizable. Experiments have shown that results from a proposed PV simulator of this kind are very close to that from simulation software during partial shadow conditions, and with negligible differences during fault occurrence. Meanwhile, the PV module simulator, as developed, could be used on various types of series-parallel connections to form PV arrays, to conduct experiments on partial shadow and fault events occurring in some of the modules. Such experiments are designed to explore the impact of shadow and fault conditions on the output characteristics of the system as a whole.

3-D velocity structure model for long-period ground motion simulation of the hypothetical Nankai Earthquake

NASA Astrophysics Data System (ADS)

Kagawa, T.; Petukhin, A.; Koketsu, K.; Miyake, H.; Murotani, S.; Tsurugi, M.

2010-12-01

Three dimensional velocity structure model of southwest Japan is provided to simulate long-period ground motions due to the hypothetical subduction earthquakes. The model is constructed from numerous physical explorations conducted in land and offshore areas and observational study of natural earthquakes. Any available information is involved to explain crustal structure and sedimentary structure. Figure 1 shows an example of cross section with P wave velocities. The model has been revised through numbers of simulations of small to middle earthquakes as to have good agreement with observed arrival times, amplitudes, and also waveforms including surface waves. Figure 2 shows a comparison between Observed (dash line) and simulated (solid line) waveforms. Low velocity layers have added on seismological basement to reproduce observed records. The thickness of the layer has been adjusted through iterative analysis. The final result is found to have good agreement with the results from other physical explorations; e.g. gravity anomaly. We are planning to make long-period (about 2 to 10 sec or longer) simulations of ground motion due to the hypothetical Nankai Earthquake with the 3-D velocity structure model. As the first step, we will simulate the observed ground motions of the latest event occurred in 1946 to check the source model and newly developed velocity structure model. This project is partly supported by Integrated Research Project for Long-Period Ground Motion Hazard Maps by Ministry of Education, Culture, Sports, Science and Technology (MEXT). The ground motion data used in this study were provided by National Research Institute for Earth Science and Disaster Prevention Disaster (NIED). Figure 1 An example of cross section with P wave velocities Figure 2 Observed (dash line) and simulated (solid line) waveforms due to a small earthquake

Quantum simulation of 2D topological physics in a 1D array of optical cavities

PubMed Central

Luo, Xi-Wang; Zhou, Xingxiang; Li, Chuan-Feng; Xu, Jin-Shi; Guo, Guang-Can; Zhou, Zheng-Wei

2015-01-01

Orbital angular momentum of light is a fundamental optical degree of freedom characterized by unlimited number of available angular momentum states. Although this unique property has proved invaluable in diverse recent studies ranging from optical communication to quantum information, it has not been considered useful or even relevant for simulating nontrivial physics problems such as topological phenomena. Contrary to this misconception, we demonstrate the incredible value of orbital angular momentum of light for quantum simulation by showing theoretically how it allows to study a variety of important 2D topological physics in a 1D array of optical cavities. This application for orbital angular momentum of light not only reduces required physical resources but also increases feasible scale of simulation, and thus makes it possible to investigate important topics such as edge-state transport and topological phase transition in a small simulator ready for immediate experimental exploration. PMID:26145177

Quantum simulation of 2D topological physics in a 1D array of optical cavities.

PubMed

Luo, Xi-Wang; Zhou, Xingxiang; Li, Chuan-Feng; Xu, Jin-Shi; Guo, Guang-Can; Zhou, Zheng-Wei

2015-07-06

Orbital angular momentum of light is a fundamental optical degree of freedom characterized by unlimited number of available angular momentum states. Although this unique property has proved invaluable in diverse recent studies ranging from optical communication to quantum information, it has not been considered useful or even relevant for simulating nontrivial physics problems such as topological phenomena. Contrary to this misconception, we demonstrate the incredible value of orbital angular momentum of light for quantum simulation by showing theoretically how it allows to study a variety of important 2D topological physics in a 1D array of optical cavities. This application for orbital angular momentum of light not only reduces required physical resources but also increases feasible scale of simulation, and thus makes it possible to investigate important topics such as edge-state transport and topological phase transition in a small simulator ready for immediate experimental exploration.

Requirements for future development of small scale rainfall simulators

NASA Astrophysics Data System (ADS)

Iserloh, Thomas; Ries, Johannes B.; Seeger, Manuel

2013-04-01

Rainfall simulation with small scale simulators is a method used worldwide to assess the generation of overland flow, soil erosion, infiltration and interrelated processes such as soil sealing, crusting, splash and redistribution of solids and solutes. Following the outcomes of the project "Comparability of simulation results of different rainfall simulators as input data for soil erosion modelling (Deutsche Forschungsgemeinschaft - DFG, Project No. Ri 835/6-1)" and the "International Rainfall Simulator Workshop 2011" in Trier, the necessity for further technical improvements of simulators and strategies towards an adaption of designs and methods becomes obvious. Uniform measurements of artificially generated rainfall and comparative measurements on a prepared bare fallow with rainfall simulators used by European research groups showed limitations of the comparability of the results. The following requirements, essential for small portable rainfall simulators, were identified: (I) Low and efficient water consumption for use in areas with water shortage, (II) easy handling and control of test conditions, (III) homogeneous spatial rainfall distribution, (IV) best possible drop spectrum (physically), (V) reproducibility and knowledge of spatial distribution and drop spectrum, (VI) easy and fast training of operators to obtain reproducible experiments and (VII) good mobility and easy installation for use in remote areas and in regions where highly erosive rainfall events are rare or irregular. The presentation discusses possibilities for a common use of identical plot designs, rainfall intensities and nozzles.

Simulation of a shock tube with a small exit nozzle

NASA Astrophysics Data System (ADS)

Luan, Yigang; Olzmann, Matthias; Magagnato, Franco

2018-02-01

Shock tubes are frequently used to rapidly heat up reaction mixtures to study chemical reaction mechanisms and kinetics in the field of combustion chemistry [1]. In the present work, the flow field inside a shock tube with a small nozzle in the end plate has been investigated to support the analysis of reacting chemical mixtures with an attached mass spectrometer and to clarify whether the usual assumptions for the flow field and the related thermodynamics are fulfilled. In the present work, the details of the flow physics inside the tube and the flow out of the nozzle in the end plate have been investigated. Due to the large differences in the typical length scales and the large pressure ratios of this special device, a very strong numerical stiffness prevails during the simulation process. Second-order ROE numerical schemes have been employed to simulate the flow field inside the shock tube. The simulations were performed with the commercial code ANSYS Fluent [2]. Axial-symmetric boundary conditions are employed to reduce the consumption of CPU time. A density-based transient scheme has been used and validated in terms of accuracy and efficiency. The simulation results for pressure and density are compared with analytical solutions. Numerical results show that a density-based numerical scheme performs better when dealing with shock-tube problems [5]. The flow field near the nozzle is studied in detail, and the effects of the nozzle to pressure and temperature variations inside the tube are investigated. The results show that this special shock-tube setup can be used to study high-temperature gas-phase chemical reactions with reasonable accuracy.

Computer and laboratory simulation of interactions between spacecraft surfaces and charged-particle environments

NASA Technical Reports Server (NTRS)

Stevens, N. J.

1979-01-01

Cases where the charged-particle environment acts on the spacecraft (e.g., spacecraft charging phenomena) and cases where a system on the spacecraft causes the interaction (e.g., high voltage space power systems) are considered. Both categories were studied in ground simulation facilities to understand the processes involved and to measure the pertinent parameters. Computer simulations are based on the NASA Charging Analyzer Program (NASCAP) code. Analytical models are developed in this code and verified against the experimental data. Extrapolation from the small test samples to space conditions are made with this code. Typical results from laboratory and computer simulations are presented for both types of interactions. Extrapolations from these simulations to performance in space environments are discussed.

Large Eddy Simulation of Gravitational Effects on Transitional and Turbulent Gas-Jet Diffusion Flames

NASA Technical Reports Server (NTRS)

Givi, Peyman; Jaberi, Farhad A.

2001-01-01

The basic objective of this work is to assess the influence of gravity on "the compositional and the spatial structures" of transitional and turbulent diffusion flames via large eddy simulation (LES), and direct numerical simulation (DNS). The DNS is conducted for appraisal of the various closures employed in LES, and to study the effect of buoyancy on the small scale flow features. The LES is based on our "filtered mass density function"' (FMDF) model. The novelty of the methodology is that it allows for reliable simulations with inclusion of "realistic physics." It also allows for detailed analysis of the unsteady large scale flow evolution and compositional flame structure which is not usually possible via Reynolds averaged simulations.

IS THE SMALL-SCALE MAGNETIC FIELD CORRELATED WITH THE DYNAMO CYCLE?

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

Karak, Bidya Binay; Brandenburg, Axel, E-mail: bbkarak@nordita.org

2016-01-01

The small-scale magnetic field is ubiquitous at the solar surface—even at high latitudes. From observations we know that this field is uncorrelated (or perhaps even weakly anticorrelated) with the global sunspot cycle. Our aim is to explore the origin, and particularly the cycle dependence, of such a phenomenon using three-dimensional dynamo simulations. We adopt a simple model of a turbulent dynamo in a shearing box driven by helically forced turbulence. Depending on the dynamo parameters, large-scale (global) and small-scale (local) dynamos can be excited independently in this model. Based on simulations in different parameter regimes, we find that, when onlymore » the large-scale dynamo is operating in the system, the small-scale magnetic field generated through shredding and tangling of the large-scale magnetic field is positively correlated with the global magnetic cycle. However, when both dynamos are operating, the small-scale field is produced from both the small-scale dynamo and the tangling of the large-scale field. In this situation, when the large-scale field is weaker than the equipartition value of the turbulence, the small-scale field is almost uncorrelated with the large-scale magnetic cycle. On the other hand, when the large-scale field is stronger than the equipartition value, we observe an anticorrelation between the small-scale field and the large-scale magnetic cycle. This anticorrelation can be interpreted as a suppression of the small-scale dynamo. Based on our studies we conclude that the observed small-scale magnetic field in the Sun is generated by the combined mechanisms of a small-scale dynamo and tangling of the large-scale field.« less

Dual-energy bone removal computed tomography (BRCT): preliminary report of efficacy of acute intracranial hemorrhage detection.

PubMed

Naruto, Norihito; Tannai, Hidenori; Nishikawa, Kazuma; Yamagishi, Kentaro; Hashimoto, Masahiko; Kawabe, Hideto; Kamisaki, Yuichi; Sumiya, Hisashi; Kuroda, Satoshi; Noguchi, Kyo

2018-02-01

One of the major applications of dual-energy computed tomography (DECT) is automated bone removal (BR). We hypothesized that the visualization of acute intracranial hemorrhage could be improved on BRCT by removing bone as it has the highest density tissue in the head. This preliminary study evaluated the efficacy of a DE BR algorithm for the head CT of trauma patients. Sixteen patients with acute intracranial hemorrhage within 1 day after head trauma were enrolled in this study. All CT examinations were performed on a dual-source dual-energy CT scanner. BRCT images were generated using the Bone Removal Application. Simulated standard CT and BRCT images were visually reviewed in terms of detectability (presence or absence) of acute hemorrhagic lesions. DECT depicted 28 epidural/subdural hemorrhages, 17 contusional hemorrhages, and 7 subarachnoid hemorrhages. In detecting epidural/subdural hemorrhage, BRCT [28/28 (100%)] was significantly superior to simulated standard CT [17/28 (61%)] (p = .001). In detecting contusional hemorrhage, BRCT [17/17 (100%)] was also significantly superior to simulated standard CT [11/17 (65%)] (p = .0092). BRCT was superior to simulated standard CT in detecting acute intracranial hemorrhage. BRCT could improve the detection of small intracranial hemorrhages, particularly those adjacent to bone, by removing bone that can interfere with the visualization of small acute hemorrhage. In an emergency such as head trauma, BRCT can be used as support imaging in combination with simulated standard CT and bone scale CT, although BRCT cannot replace a simulated standard CT.

Multibody dynamic simulation of knee contact mechanics

PubMed Central

Bei, Yanhong; Fregly, Benjamin J.

2006-01-01

Multibody dynamic musculoskeletal models capable of predicting muscle forces and joint contact pressures simultaneously would be valuable for studying clinical issues related to knee joint degeneration and restoration. Current three-dimensional multi-body knee models are either quasi-static with deformable contact or dynamic with rigid contact. This study proposes a computationally efficient methodology for combining multibody dynamic simulation methods with a deformable contact knee model. The methodology requires preparation of the articular surface geometry, development of efficient methods to calculate distances between contact surfaces, implementation of an efficient contact solver that accounts for the unique characteristics of human joints, and specification of an application programming interface for integration with any multibody dynamic simulation environment. The current implementation accommodates natural or artificial tibiofemoral joint models, small or large strain contact models, and linear or nonlinear material models. Applications are presented for static analysis (via dynamic simulation) of a natural knee model created from MRI and CT data and dynamic simulation of an artificial knee model produced from manufacturer’s CAD data. Small and large strain natural knee static analyses required 1 min of CPU time and predicted similar contact conditions except for peak pressure, which was higher for the large strain model. Linear and nonlinear artificial knee dynamic simulations required 10 min of CPU time and predicted similar contact force and torque but different contact pressures, which were lower for the nonlinear model due to increased contact area. This methodology provides an important step toward the realization of dynamic musculoskeletal models that can predict in vivo knee joint motion and loading simultaneously. PMID:15564115

Minding Your Own Small Business. Simulation Game 2.

ERIC Educational Resources Information Center

Athena Corp., Bethesda, MD.

Designed as an integral part of a one-semester course in small business ownership and management for high school students, this second of two simulation games is intended to be introduced at the end of Unit 2, "The Market is People," and completed in Unit 3, "Dollars and Decisions." The game is divided into two…

Blind spot monitoring in light vehicles -- system performance.

DOT National Transportation Integrated Search

2014-07-01

This report summarizes findings of a small population study of blind spot monitoring systems (BSM) installed by : original vehicle manufacturers on standard production vehicles. The primary goals of these tests were to simulate real-world driving sce...

Fabrication of simulated DUPIC fuel

NASA Astrophysics Data System (ADS)

Kang, Kweon Ho; Song, Ki Chan; Park, Hee Sung; Moon, Je Sun; Yang, Myung Seung

2000-12-01

Simulated DUPIC fuel provides a convenient way to investigate the DUPIC fuel properties and behavior such as thermal conductivity, thermal expansion, fission gas release, leaching, and so on without the complications of handling radioactive materials. Several pellets simulating the composition and microstructure of DUPIC fuel are fabricated by resintering the powder, which was treated through OREOX process of simulated spent PWR fuel pellets, which had been prepared from a mixture of UO2 and stable forms of constituent nuclides. The key issues for producing simulated pellets that replicate the phases and microstructure of irradiated fuel are to achieve a submicrometre dispersion during mixing and diffusional homogeneity during sintering. This study describes the powder treatment, OREOX, compaction and sintering to fabricate simulated DUPIC fuel using the simulated spent PWR fuel. The homogeneity of additives in the powder was observed after attrition milling. The microstructure of the simulated spent PWR fuel agrees well with the other studies. The leading structural features observed are as follows: rare earth and other oxides dissolved in the UO2 matrix, small metallic precipitates distributed throughout the matrix, and a perovskite phase finely dispersed on grain boundaries.

Control torque generation of a CMG-based small satellite with MTGAC system: a trade-off study

NASA Astrophysics Data System (ADS)

Salleh, M. B.; Suhadis, N. M.; Rajendran, P.; Mazlan, N. M.

2018-05-01

In this paper, the gimbal angle compensation method using magnetic control law has been adopted for a small satellite operating in low earth orbit under disturbance toques influence. Three light weight magnetic torquers have been used to generate the magnetic compensation torque to bring diverge gimbals at preferable angle. The magnetic control torque required to compensate the gimbal angle is based on the gimbal error rate which depends on the gimbal angle converging time. A simulation study has been performed without and with the MTGAC system to investigate the amount of generated control torque as a trade-off between the power consumption, attitude control performance and CMG dynamic performance. Numerical simulations show that the satellite with the MTGAC system generates more control torques which leads to the additional power requirement but in return results in a favorable attitude control performance and gimbal angle management.

Analysis of orbital perturbations acting on objects in orbits near geosynchronous earth orbit

NASA Technical Reports Server (NTRS)

Friesen, Larry J.; Jackson, Albert A., IV; Zook, Herbert A.; Kessler, Donald J.

1992-01-01

The paper presents a numerical investigation of orbital evolution for objects started in GEO or in orbits near GEO in order to study potential orbital debris problems in this region. Perturbations simulated include nonspherical terms in the earth's geopotential field, lunar and solar gravity, and solar radiation pressure. Objects simulated include large satellites, for which solar radiation pressure is insignificant, and small particles, for which solar radiation pressure is an important force. Results for large satellites are largely in agreement with previous GEO studies that used classical perturbation techniques. The orbit plane of GEO satellites placed in a stable plane orbit inclined approximately 7.3 deg to the equator experience very little precession, remaining always within 1.2 percent of their initial orientation. Solar radiation pressure generates two major effects on small particles: an orbital eccentricity oscillation anticipated from previous research, and an oscillation in orbital inclination.

Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

NASA Astrophysics Data System (ADS)

Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2018-05-01

Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

Scrutiny of the mechanism of small molecule inhibitor preventing conformational transition of amyloid-β42 monomer: insights from molecular dynamics simulations.

PubMed

Shuaib, Suniba; Goyal, Bhupesh

2018-02-01

Alzheimer's disease (AD) is a progressive neurodegenerative disorder that is characterized by loss of intellectual functioning of brain and memory loss. According to amyloid cascade hypothesis, aggregation of amyloid-β 42 (Aβ 42 ) peptide can generate toxic oligomers and their accumulation in the brain is responsible for the onset of AD. In spite of carrying out a large number of experimental studies on inhibition of Aβ 42 aggregation by small molecules, the detailed inhibitory mechanism remains elusive. In the present study, comparable molecular dynamics (MD) simulations were performed to elucidate the inhibitory mechanism of a sulfonamide inhibitor C1 (2,5-dichloro-N-(4-piperidinophenyl)-3-thiophenesulfonamide), reported for its in vitro and in vivo anti-aggregation activity against Aβ 42 . MD simulations reveal that C1 stabilizes native α-helix conformation of Aβ 42 by interacting with key residues in the central helix region (13-26) with hydrogen bonds and π-π interactions. C1 lowers the solvent-accessible surface area of the central hydrophobic core (CHC), KLVFF (16-20), that confirms burial of hydrophobic residues leading to the dominance of helical conformation in the CHC region. The binding free energy analysis with MM-PBSA demonstrates that Ala2, Phe4, Tyr10, Gln15, Lys16, Leu17, Val18, Phe19, Phe20, Glu22, and Met35 contribute maximum to binding free energy (-43.1 kcal/mol) between C1 and Aβ 42 monomer. Overall, MD simulations reveal that C1 inhibits Aβ 42 aggregation by stabilizing native helical conformation and inhibiting the formation of aggregation-prone β-sheet conformation. The present results will shed light on the underlying inhibitory mechanism of small molecules that show potential in vitro anti-aggregation activity against Aβ 42 .

Numerical simulation for the magnetic force distribution in electromagnetic forming of small size flat sheet

NASA Astrophysics Data System (ADS)

Chen, Xiaowei; Wang, Wenping; Wan, Min

2013-12-01

It is essential to calculate magnetic force in the process of studying electromagnetic flat sheet forming. Calculating magnetic force is the basis of analyzing the sheet deformation and optimizing technical parameters. Magnetic force distribution on the sheet can be obtained by numerical simulation of electromagnetic field. In contrast to other computing methods, the method of numerical simulation has some significant advantages, such as higher calculation accuracy, easier using and other advantages. In this paper, in order to study of magnetic force distribution on the small size flat sheet in electromagnetic forming when flat round spiral coil, flat rectangular spiral coil and uniform pressure coil are adopted, the 3D finite element models are established by software ANSYS/EMAG. The magnetic force distribution on the sheet are analyzed when the plane geometries of sheet are equal or less than the coil geometries under fixed discharge impulse. The results showed that when the physical dimensions of sheet are less than the corresponding dimensions of the coil, the variation of induced current channel width on the sheet will cause induced current crowding effect that seriously influence the magnetic force distribution, and the degree of inhomogeneity of magnetic force distribution is increase nearly linearly with the variation of induced current channel width; the small size uniform pressure coil will produce approximately uniform magnetic force distribution on the sheet, but the coil is easy to early failure; the desirable magnetic force distribution can be achieved when the unilateral placed flat rectangular spiral coil is adopted, and this program can be take as preferred one, because the longevity of flat rectangular spiral coil is longer than the working life of small size uniform pressure coil.

Near field Rayleigh wave on soft porous layers.

PubMed

Geebelen, N; Boeckx, L; Vermeir, G; Lauriks, W; Allard, J F; Dazel, O

2008-03-01

Simulations performed for a typical semi-infinite reticulated plastic foam saturated by air show that, at distances less than three Rayleigh wavelengths from the area of mechanical excitation by a circular source, the normal frame velocity is close to the Rayleigh pole contribution. Simulated measurements show that a good order of magnitude estimate of the phase speed and damping can be obtained at small distances from the source. Simulations are also performed for layers of finite thickness, where the phase velocity and damping depend on frequency. They indicate that the normal frame velocity at small distances from the source is always close to the Rayleigh pole contribution and that a good order of magnitude estimate of the phase speed of the Rayleigh wave can be obtained at small distances from the source. Furthermore, simulations show that precise measurements of the damping of the Rayleigh wave need larger distances. Measurements performed on a layer of finite thickness confirm these trends.

Comparison of HSPF and PRMS model simulated flows using different temporal and spatial scales in the Black Hills, South Dakota

USGS Publications Warehouse

Chalise, D. R.; Haj, Adel E.; Fontaine, T.A.

2018-01-01

The hydrological simulation program Fortran (HSPF) [Hydrological Simulation Program Fortran version 12.2 (Computer software). USEPA, Washington, DC] and the precipitation runoff modeling system (PRMS) [Precipitation Runoff Modeling System version 4.0 (Computer software). USGS, Reston, VA] models are semidistributed, deterministic hydrological tools for simulating the impacts of precipitation, land use, and climate on basin hydrology and streamflow. Both models have been applied independently to many watersheds across the United States. This paper reports the statistical results assessing various temporal (daily, monthly, and annual) and spatial (small versus large watershed) scale biases in HSPF and PRMS simulations using two watersheds in the Black Hills, South Dakota. The Nash-Sutcliffe efficiency (NSE), Pearson correlation coefficient (r">rr), and coefficient of determination (R2">R2R2) statistics for the daily, monthly, and annual flows were used to evaluate the models’ performance. Results from the HSPF models showed that the HSPF consistently simulated the annual flows for both large and small basins better than the monthly and daily flows, and the simulated flows for the small watershed better than flows for the large watershed. In comparison, the PRMS model results show that the PRMS simulated the monthly flows for both the large and small watersheds better than the daily and annual flows, and the range of statistical error in the PRMS models was greater than that in the HSPF models. Moreover, it can be concluded that the statistical error in the HSPF and the PRMSdaily, monthly, and annual flow estimates for watersheds in the Black Hills was influenced by both temporal and spatial scale variability.

Binomial outcomes in dataset with some clusters of size two: can the dependence of twins be accounted for? A simulation study comparing the reliability of statistical methods based on a dataset of preterm infants.

PubMed

Sauzet, Odile; Peacock, Janet L

2017-07-20

The analysis of perinatal outcomes often involves datasets with some multiple births. These are datasets mostly formed of independent observations and a limited number of clusters of size two (twins) and maybe of size three or more. This non-independence needs to be accounted for in the statistical analysis. Using simulated data based on a dataset of preterm infants we have previously investigated the performance of several approaches to the analysis of continuous outcomes in the presence of some clusters of size two. Mixed models have been developed for binomial outcomes but very little is known about their reliability when only a limited number of small clusters are present. Using simulated data based on a dataset of preterm infants we investigated the performance of several approaches to the analysis of binomial outcomes in the presence of some clusters of size two. Logistic models, several methods of estimation for the logistic random intercept models and generalised estimating equations were compared. The presence of even a small percentage of twins means that a logistic regression model will underestimate all parameters but a logistic random intercept model fails to estimate the correlation between siblings if the percentage of twins is too small and will provide similar estimates to logistic regression. The method which seems to provide the best balance between estimation of the standard error and the parameter for any percentage of twins is the generalised estimating equations. This study has shown that the number of covariates or the level two variance do not necessarily affect the performance of the various methods used to analyse datasets containing twins but when the percentage of small clusters is too small, mixed models cannot capture the dependence between siblings.

Interpreting survival data from clinical trials of surgery versus stereotactic body radiation therapy in operable Stage I non-small cell lung cancer patients.

PubMed

Samson, Pamela; Keogan, Kathleen; Crabtree, Traves; Colditz, Graham; Broderick, Stephen; Puri, Varun; Meyers, Bryan

2017-01-01

To identify the variability of short- and long-term survival outcomes among closed Phase III randomized controlled trials with small sample sizes comparing SBRT (stereotactic body radiation therapy) and surgical resection in operable clinical Stage I non-small cell lung cancer (NSCLC) patients. Clinical Stage I NSCLC patients who underwent surgery at our institution meeting the inclusion/exclusion criteria for STARS (Randomized Study to Compare CyberKnife to Surgical Resection in Stage I Non-small Cell Lung Cancer), ROSEL (Trial of Either Surgery or Stereotactic Radiotherapy for Early Stage (IA) Lung Cancer), or both were identified. Bootstrapping analysis provided 10,000 iterations to depict 30-day mortality and three-year overall survival (OS) in cohorts of 16 patients (to simulate the STARS surgical arm), 27 patients (to simulate the pooled surgical arms of STARS and ROSEL), and 515 (to simulate the goal accrual for the surgical arm of STARS). From 2000 to 2012, 749/873 (86%) of clinical Stage I NSCLC patients who underwent resection were eligible for STARS only, ROSEL only, or both studies. When patients eligible for STARS only were repeatedly sampled with a cohort size of 16, the 3-year OS rates ranged from 27 to 100%, and 30-day mortality varied from 0 to 25%. When patients eligible for ROSEL or for both STARS and ROSEL underwent bootstrapping with n=27, the 3-year OS ranged from 46 to 100%, while 30-day mortality varied from 0 to 15%. Finally, when patients eligible for STARS were repeatedly sampled in groups of 515, 3-year OS narrowed to 70-85%, with 30-day mortality varying from 0 to 4%. Short- and long-term survival outcomes from trials with small sample sizes are extremely variable and unreliable for extrapolation. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Small Wind Research Turbine: Final Report

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

Corbus, D.; Meadors, M.

2005-10-01

The Small Wind Research Turbine (SWRT) project was initiated to provide reliable test data for model validation of furling wind turbines and to help understand small wind turbine loads. This report will familiarize the user with the scope of the SWRT test and support the use of these data. In addition to describing all the testing details and results, the report presents an analysis of the test data and compares the SWRT test data to simulation results from the FAST aeroelastic simulation model.

Study of an instrument for sensing errors in a telescope wavefront

NASA Technical Reports Server (NTRS)

Golden, L. J.; Shack, R. V.; Slater, P. N.

1974-01-01

Focal plane sensors for determining the error in a telescope wavefront were investigated. The construction of three candidate test instruments and their evaluation in terms of small wavefront error aberration measurements are described. A laboratory wavefront simulator was designed and fabricated to evaluate the test instruments. The laboratory wavefront error simulator was used to evaluate three tests; a Hartmann test, a polarization shearing interferometer test, and an interferometric Zernike test.

Testing trivializing maps in the Hybrid Monte Carlo algorithm

PubMed Central

Engel, Georg P.; Schaefer, Stefan

2011-01-01

We test a recent proposal to use approximate trivializing maps in a field theory to speed up Hybrid Monte Carlo simulations. Simulating the CPN−1 model, we find a small improvement with the leading order transformation, which is however compensated by the additional computational overhead. The scaling of the algorithm towards the continuum is not changed. In particular, the effect of the topological modes on the autocorrelation times is studied. PMID:21969733

Simulating the impact of medical savings accounts on small business.

PubMed

Goldman, D P; Buchanan, J L; Keeler, E B

2000-04-01

To simulate whether allowing small businesses to offer employer-funded medical savings accounts (MSAs) would change the amount or type of insurance coverage. Economic policy evaluation using a national probability sample of nonelderly non-institutionalized Americans from the 1993 Current Population Survey (CPS). We used a behavioral simulation model to predict the effect of MSAs on the insurance choices of employees of small businesses (and their families). The model predicts spending by each family in a FFS plan, an HMO plan, an MSA, and no insurance. These predictions allow us to compute community-rated premiums for each plan, but with firm-specific load fees. Within each firm, employees then evaluate each option, and the firm decides whether to offer insurance-and what type-based on these evaluations. If firms offer insurance, we consider two scenarios: (1) all workers elect coverage; and (2) workers can decline the coverage in return for a wage increase. In the long run, under simulated conditions, tax-advantaged MSAs could attract 56 percent of all employees offered a plan by small businesses. However, the fraction of small-business employees offered insurance increases only from 41 percent to 43 percent when MSAs become an option. Many employees now signing up for a FFS plan would switch to MSAs if they were universally available. Our simulations suggest that MSAs will provide a limited impetus to businesses that do not currently cover insurance. However, MSAs could be desirable to workers in firms that already offer HMOs or standard FFS plans. As a result, expanding MSA availability could make it a major form of insurance for covered workers in small businesses. Overall welfare would increase slightly.

Dispersion Analysis Using Particle Tracking Simulations Through Heterogeneity Based on Outcrop Lidar Imagery

NASA Astrophysics Data System (ADS)

Klise, K. A.; Weissmann, G. S.; McKenna, S. A.; Tidwell, V. C.; Frechette, J. D.; Wawrzyniec, T. F.

2007-12-01

Solute plumes are believed to disperse in a non-Fickian manner due to small-scale heterogeneity and variable velocities that create preferential pathways. In order to accurately predict dispersion in naturally complex geologic media, the connection between heterogeneity and dispersion must be better understood. Since aquifer properties can not be measured at every location, it is common to simulate small-scale heterogeneity with random field generators based on a two-point covariance (e.g., through use of sequential simulation algorithms). While these random fields can produce preferential flow pathways, it is unknown how well the results simulate solute dispersion through natural heterogeneous media. To evaluate the influence that complex heterogeneity has on dispersion, we utilize high-resolution terrestrial lidar to identify and model lithofacies from outcrop for application in particle tracking solute transport simulations using RWHet. The lidar scan data are used to produce a lab (meter) scale two-dimensional model that captures 2-8 mm scale natural heterogeneity. Numerical simulations utilize various methods to populate the outcrop structure captured by the lidar-based image with reasonable hydraulic conductivity values. The particle tracking simulations result in residence time distributions used to evaluate the nature of dispersion through complex media. Particle tracking simulations through conductivity fields produced from the lidar images are then compared to particle tracking simulations through hydraulic conductivity fields produced from sequential simulation algorithms. Based on this comparison, the study aims to quantify the difference in dispersion when using realistic and simplified representations of aquifer heterogeneity. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Inference for binomial probability based on dependent Bernoulli random variables with applications to meta‐analysis and group level studies

PubMed Central

Bakbergenuly, Ilyas; Morgenthaler, Stephan

2016-01-01

We study bias arising as a result of nonlinear transformations of random variables in random or mixed effects models and its effect on inference in group‐level studies or in meta‐analysis. The findings are illustrated on the example of overdispersed binomial distributions, where we demonstrate considerable biases arising from standard log‐odds and arcsine transformations of the estimated probability p^, both for single‐group studies and in combining results from several groups or studies in meta‐analysis. Our simulations confirm that these biases are linear in ρ, for small values of ρ, the intracluster correlation coefficient. These biases do not depend on the sample sizes or the number of studies K in a meta‐analysis and result in abysmal coverage of the combined effect for large K. We also propose bias‐correction for the arcsine transformation. Our simulations demonstrate that this bias‐correction works well for small values of the intraclass correlation. The methods are applied to two examples of meta‐analyses of prevalence. PMID:27192062

Effects of Lunar Dust Simulant (JSC-1A-vf) on WI-38 Human Embryonic Lung Cells

NASA Technical Reports Server (NTRS)

Currie, Stephen; Hammond, Dianne; Jeevarajan, Anthony

2007-01-01

In order to develop appropriate countermeasures for NASA's return mission to the moon, the potential toxicity of lunar dust needs to be examined. Due to its abrasiveness, reactivity, composition and small size, lunar dust may pose a serious health risk to astronauts who inhale it. This project focuses on the toxicity of lunar dust simulant (JSC-1A-vf) using WI-38 human embryonic lung cells. Past results show that the simulant has toxic effects on small animals using intratracheal instillation. Earlier studies in this lab suggest that the dust remaining in media after low speed centrifugation is toxic. In order to better assess its toxicity, the simulant has been diluted in media, filtered with a 5 micron filter before combining it with media. This filtered dust is compared with dust centrifuged in media. Whole dust toxicity is also tested. Toxicity is estimated using a 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) toxicity test which measures the activity of reducing enzymes in the mitochondria of viable cells. Preliminary results suggest that simulant which is diluted in media at different concentrations is slightly toxic. Interestingly, the cells appear to sweep up and collect the simulant. Whether this contributes to its toxicity is unclear. This project provides possible toxicity testing protocols for lunar dust and contributes to the knowledge of nanosize particle toxicity.

Local anesthetic syringe ergonomics and student preferences.

PubMed

Wiener, R Constance; Crout, Richard J; Sandell, Joan; Howard, Brandi; Ouassa, Lydia; Wearden, Stanley; Wiener, Michael A

2009-04-01

With a diverse population of dentists, dental hygienists, and dental assistants, there is a wide range of sizes and shapes of individuals. Ergonomic considerations have resulted in the design of many adjustable delivery systems, chairs, and pieces of equipment. Companies have marketed instrumentation specifically for people with small hands, yet little research has been done regarding the advertising claims. The objective of this study was to compare the perceptions of dental and dental hygiene students after they used a conventional syringe and a petite syringe that has been marketed as advantageous for individuals with smaller hands. The two syringes were compared for aspiration, injection, and sense of control. A total of 181 students were invited to serve as subjects in the study, and ninety participated. The study involved two phases. During phase I, students used conventional and petite syringes to give a simulated inferior alveolar nerve block injection. In phase II, students gave a simulated palatal injection using both sizes of syringes. After performing the simulations, the students responded to a questionnaire. The students reported that the petite syringe gave them control, and 62.2 percent of them preferred it to the conventional syringe. There were differences in preferences between female and male students and also differences in preferences based on students' glove sizes. The female students preferred the petite syringe when aspiration was required. Overall, the students who wore small and extra small gloves had a preference for the petite syringe and felt it provided a sense of control, a key component when learning to provide injections.

Miniature microwave applicator for murine bladder hyperthermia studies.

PubMed

Salahi, Sara; Maccarini, Paolo F; Rodrigues, Dario B; Etienne, Wiguins; Landon, Chelsea D; Inman, Brant A; Dewhirst, Mark W; Stauffer, Paul R

2012-01-01

Novel combinations of heat with chemotherapeutic agents are often studied in murine tumour models. Currently, no device exists to selectively heat small tumours at depth in mice. In this project we modelled, built and tested a miniature microwave heat applicator, the physical dimensions of which can be scaled to adjust the volume and depth of heating to focus on the tumour volume. Of particular interest is a device that can selectively heat murine bladder. Using Avizo(®) segmentation software, we created a numerical mouse model based on micro-MRI scan data. The model was imported into HFSS™ (Ansys) simulation software and parametric studies were performed to optimise the dimensions of a water-loaded circular waveguide for selective power deposition inside a 0.15 mL bladder. A working prototype was constructed operating at 2.45 GHz. Heating performance was characterised by mapping fibre-optic temperature sensors along catheters inserted at depths of 0-1 mm (subcutaneous), 2-3 mm (vaginal), and 4-5 mm (rectal) below the abdominal wall, with the mid depth catheter adjacent to the bladder. Core temperature was monitored orally. Thermal measurements confirm the simulations which demonstrate that this applicator can provide local heating at depth in small animals. Measured temperatures in murine pelvis show well-localised bladder heating to 42-43°C while maintaining normothermic skin and core temperatures. Simulation techniques facilitate the design optimisation of microwave antennas for use in pre-clinical applications such as localised tumour heating in small animals. Laboratory measurements demonstrate the effectiveness of a new miniature water-coupled microwave applicator for localised heating of murine bladder.

Trajectory control of robot manipulators with closed-kinematic chain mechanism

NASA Technical Reports Server (NTRS)

Nguyen, Charles C.; Pooran, Farhad J.; Premack, Timothy

1987-01-01

The problem of Cartesian trajectory control of a closed-kinematic chain mechanism robot manipulator, recently built at CAIR to study the assembly of NASA hardware for the future Space Station, is considered. The study is performed by both computer simulation and experimentation for tracking of three different paths: a straight line, a sinusoid, and a circle. Linearization and pole placement methods are employed to design controller gains. Results show that the controllers are robust and there are good agreements between simulation and experimentation. The results also show excellent tracking quality and small overshoots.

A study of remote sensing as applied to regional and small watersheds. Volume 1: Summary report

NASA Technical Reports Server (NTRS)

Ambaruch, R.

1974-01-01

The accuracy of remotely sensed measurements to provide inputs to hydrologic models of watersheds is studied. A series of sensitivity analyses on continuous simulation models of three watersheds determined: (1)Optimal values and permissible tolerances of inputs to achieve accurate simulation of streamflow from the watersheds; (2) Which model inputs can be quantified from remote sensing, directly, indirectly or by inference; and (3) How accurate remotely sensed measurements (from spacecraft or aircraft) must be to provide a basis for quantifying model inputs within permissible tolerances.

Structure of spherical electric double layers with fully asymmetric electrolytes: a systematic study by Monte Carlo simulations and density functional theory.

PubMed

Patra, Chandra N

2014-11-14

A systematic investigation of the spherical electric double layers with the electrolytes having size as well as charge asymmetry is carried out using density functional theory and Monte Carlo simulations. The system is considered within the primitive model, where the macroion is a structureless hard spherical colloid, the small ions as charged hard spheres of different size, and the solvent is represented as a dielectric continuum. The present theory approximates the hard sphere part of the one particle correlation function using a weighted density approach whereas a perturbation expansion around the uniform fluid is applied to evaluate the ionic contribution. The theory is in quantitative agreement with Monte Carlo simulation for the density and the mean electrostatic potential profiles over a wide range of electrolyte concentrations, surface charge densities, valence of small ions, and macroion sizes. The theory provides distinctive evidence of charge and size correlations within the electrode-electrolyte interface in spherical geometry.

Simulation analyses of space use: Home range estimates, variability, and sample size

USGS Publications Warehouse

Bekoff, Marc; Mech, L. David

1984-01-01

Simulations of space use by animals were run to determine the relationship among home range area estimates, variability, and sample size (number of locations). As sample size increased, home range size increased asymptotically, whereas variability decreased among mean home range area estimates generated by multiple simulations for the same sample size. Our results suggest that field workers should ascertain between 100 and 200 locations in order to estimate reliably home range area. In some cases, this suggested guideline is higher than values found in the few published studies in which the relationship between home range area and number of locations is addressed. Sampling differences for small species occupying relatively small home ranges indicate that fewer locations may be sufficient to allow for a reliable estimate of home range. Intraspecific variability in social status (group member, loner, resident, transient), age, sex, reproductive condition, and food resources also have to be considered, as do season, habitat, and differences in sampling and analytical methods. Comparative data still are needed.

Ultralight Axion Dark Matter and Its Impact on Dark Halo Structure in N-body Simulations

NASA Astrophysics Data System (ADS)

Zhang, Jiajun; Sming Tsai, Yue-Lin; Kuo, Jui-Lin; Cheung, Kingman; Chu, Ming-Chung

2018-01-01

Ultralight axion is a dark matter candidate with mass { O }({10}-22){eV} and de Broglie wavelength of order kiloparsec. Such an axion, also called fuzzy dark matter (FDM), thermalizes via gravitational force and forms a Bose–Einstein condensate. Recent studies suggested that the quantum pressure from FDM can significantly affect structure formation in small scales, thus alleviating the so-called “small-scale crisis.” In this paper, we develop a new technique to discretize the quantum pressure and illustrate the interactions among FDM particles in an N-body simulation that accurately simulates the formation of the dark matter halo and its inner structure in the region outside the softening length. In a self-gravitationally bound virialized halo, we find a constant density solitonic core, which is consistent with theoretical prediction. The existence of the solitonic core reveals the nonlinear effect of quantum pressure and impacts structure formation in the FDM model.

Ab initio folding of proteins using all-atom discrete molecular dynamics

PubMed Central

Ding, Feng; Tsao, Douglas; Nie, Huifen; Dokholyan, Nikolay V.

2008-01-01

Summary Discrete molecular dynamics (DMD) is a rapid sampling method used in protein folding and aggregation studies. Until now, DMD was used to perform simulations of simplified protein models in conjunction with structure-based force fields. Here, we develop an all-atom protein model and a transferable force field featuring packing, solvation, and environment-dependent hydrogen bond interactions. Using the replica exchange method, we perform folding simulations of six small proteins (20–60 residues) with distinct native structures. In all cases, native or near-native states are reached in simulations. For three small proteins, multiple folding transitions are observed and the computationally-characterized thermodynamics are in quantitative agreement with experiments. The predictive power of all-atom DMD highlights the importance of environment-dependent hydrogen bond interactions in modeling protein folding. The developed approach can be used for accurate and rapid sampling of conformational spaces of proteins and protein-protein complexes, and applied to protein engineering and design of protein-protein interactions. PMID:18611374

Mobile-ip Aeronautical Network Simulation Study

NASA Technical Reports Server (NTRS)

Ivancic, William D.; Tran, Diepchi T.

2001-01-01

NASA is interested in applying mobile Internet protocol (mobile-ip) technologies to its space and aeronautics programs. In particular, mobile-ip will play a major role in the Advanced Aeronautic Transportation Technology (AATT), the Weather Information Communication (WINCOMM), and the Small Aircraft Transportation System (SATS) aeronautics programs. This report presents the results of a simulation study of mobile-ip for an aeronautical network. The study was performed to determine the performance of the transmission control protocol (TCP) in a mobile-ip environment and to gain an understanding of how long delays, handoffs, and noisy channels affect mobile-ip performance.

A diagnostic model for studying daytime urban air quality trends

NASA Technical Reports Server (NTRS)

Brewer, D. A.; Remsberg, E. E.; Woodbury, G. E.

1981-01-01

A single cell Eulerian photochemical air quality simulation model was developed and validated for selected days of the 1976 St. Louis Regional Air Pollution Study (RAPS) data sets; parameterizations of variables in the model and validation studies using the model are discussed. Good agreement was obtained between measured and modeled concentrations of NO, CO, and NO2 for all days simulated. The maximum concentration of O3 was also predicted well. Predicted species concentrations were relatively insensitive to small variations in CO and NOx emissions and to the concentrations of species which are entrained as the mixed layer rises.

Simulating Issue Networks in Small Classes using the World Wide Web.

ERIC Educational Resources Information Center

Josefson, Jim; Casey, Kelly

2000-01-01

Provides background information on simulations and active learning. Discusses the use of simulations in political science courses. Describes a simulation exercise where students performed specific institutional role playing, simulating the workings of a single congressional issue network, based on the reauthorization of the Endangered Species Act.…

Regularity Aspects in Inverse Musculoskeletal Biomechanics

NASA Astrophysics Data System (ADS)

Lund, Marie; Stâhl, Fredrik; Gulliksson, Mârten

2008-09-01

Inverse simulations of musculoskeletal models computes the internal forces such as muscle and joint reaction forces, which are hard to measure, using the more easily measured motion and external forces as input data. Because of the difficulties of measuring muscle forces and joint reactions, simulations are hard to validate. One way of reducing errors for the simulations is to ensure that the mathematical problem is well-posed. This paper presents a study of regularity aspects for an inverse simulation method, often called forward dynamics or dynamical optimization, that takes into account both measurement errors and muscle dynamics. Regularity is examined for a test problem around the optimum using the approximated quadratic problem. The results shows improved rank by including a regularization term in the objective that handles the mechanical over-determinancy. Using the 3-element Hill muscle model the chosen regularization term is the norm of the activation. To make the problem full-rank only the excitation bounds should be included in the constraints. However, this results in small negative values of the activation which indicates that muscles are pushing and not pulling, which is unrealistic but the error maybe small enough to be accepted for specific applications. These results are a start to ensure better results of inverse musculoskeletal simulations from a numerical point of view.

The variance of the locally measured Hubble parameter explained with different estimators

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

Odderskov, Io; Hannestad, Steen; Brandbyge, Jacob, E-mail: isho07@phys.au.dk, E-mail: sth@phys.au.dk, E-mail: jacobb@phys.au.dk

We study the expected variance of measurements of the Hubble constant, H {sub 0}, as calculated in either linear perturbation theory or using non-linear velocity power spectra derived from N -body simulations. We compare the variance with that obtained by carrying out mock observations in the N-body simulations, and show that the estimator typically used for the local Hubble constant in studies based on perturbation theory is different from the one used in studies based on N-body simulations. The latter gives larger weight to distant sources, which explains why studies based on N-body simulations tend to obtain a smaller variancemore » than that found from studies based on the power spectrum. Although both approaches result in a variance too small to explain the discrepancy between the value of H {sub 0} from CMB measurements and the value measured in the local universe, these considerations are important in light of the percent determination of the Hubble constant in the local universe.« less

Fluid-dynamically coupled solid propellant combustion instability - cold flow simulation

NASA Astrophysics Data System (ADS)

Ben-Reuven, M.

1983-10-01

The near-wall processes in an injected, axisymmetric, viscous flow is examined. Solid propellant rocket instability, in which cold flow simulation is evaluated as a tool to elucidate possible instability driving mechanisms is studied. One such prominent mechanism seems to be visco-acoustic coupling. The formulation is presented in terms of a singular boundary layer problem, with detail (up to second order) given only to the near wall region. The injection Reynolds number is assumed large, and its inverse square root serves as an appropriate small perturbation quantity. The injected Mach number is also small, and taken of the same order as the aforesaid small quantity. The radial-dependence of the inner solutions up to second order is solved, in polynominal form. This leaves the (x,t) dependence to much simpler partial differential equations. Particular results demonstrate the existence of a first order pressure perturbation, which arises due to the dissipative near wall processes. This pressure and the associated viscous friction coefficient are shown to agree very well with experimental injected flow data.

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force

NASA Astrophysics Data System (ADS)

Menichetti, Roberto; Kanekal, Kiran H.; Kremer, Kurt; Bereau, Tristan

2017-09-01

The partitioning of small molecules in cell membranes—a key parameter for pharmaceutical applications—typically relies on experimentally available bulk partitioning coefficients. Computer simulations provide a structural resolution of the insertion thermodynamics via the potential of mean force but require significant sampling at the atomistic level. Here, we introduce high-throughput coarse-grained molecular dynamics simulations to screen thermodynamic properties. This application of physics-based models in a large-scale study of small molecules establishes linear relationships between partitioning coefficients and key features of the potential of mean force. This allows us to predict the structure of the insertion from bulk experimental measurements for more than 400 000 compounds. The potential of mean force hereby becomes an easily accessible quantity—already recognized for its high predictability of certain properties, e.g., passive permeation. Further, we demonstrate how coarse graining helps reduce the size of chemical space, enabling a hierarchical approach to screening small molecules.

How accurate is the Pearson r-from-Z approximation? A Monte Carlo simulation study.

PubMed

Hittner, James B; May, Kim

2012-01-01

The Pearson r-from-Z approximation estimates the sample correlation (as an effect size measure) from the ratio of two quantities: the standard normal deviate equivalent (Z-score) corresponding to a one-tailed p-value divided by the square root of the total (pooled) sample size. The formula has utility in meta-analytic work when reports of research contain minimal statistical information. Although simple to implement, the accuracy of the Pearson r-from-Z approximation has not been empirically evaluated. To address this omission, we performed a series of Monte Carlo simulations. Results indicated that in some cases the formula did accurately estimate the sample correlation. However, when sample size was very small (N = 10) and effect sizes were small to small-moderate (ds of 0.1 and 0.3), the Pearson r-from-Z approximation was very inaccurate. Detailed figures that provide guidance as to when the Pearson r-from-Z formula will likely yield valid inferences are presented.

On the Computation of Sound by Large-Eddy Simulations

NASA Technical Reports Server (NTRS)

Piomelli, Ugo; Streett, Craig L.; Sarkar, Sutanu

1997-01-01

The effect of the small scales on the source term in Lighthill's acoustic analogy is investigated, with the objective of determining the accuracy of large-eddy simulations when applied to studies of flow-generated sound. The distribution of the turbulent quadrupole is predicted accurately, if models that take into account the trace of the SGS stresses are used. Its spatial distribution is also correct, indicating that the low-wave-number (or frequency) part of the sound spectrum can be predicted well by LES. Filtering, however, removes the small-scale fluctuations that contribute significantly to the higher derivatives in space and time of Lighthill's stress tensor T(sub ij). The rms fluctuations of the filtered derivatives are substantially lower than those of the unfiltered quantities. The small scales, however, are not strongly correlated, and are not expected to contribute significantly to the far-field sound; separate modeling of the subgrid-scale density fluctuations might, however, be required in some configurations.

Simulation of turbulent shear flows at Stanford and NASA-Ames - What can we do and what have we learned?

NASA Technical Reports Server (NTRS)

Reynolds, W. C.

1983-01-01

The capabilities and limitations of large eddy simulation (LES) and full turbulence simulation (FTS) are outlined. It is pointed out that LES, although limited at the present time by the need for periodic boundary conditions, produces large-scale flow behavior in general agreement with experiments. What is more, FTS computations produce small-scale behavior that is consistent with available experiments. The importance of the development work being done on the National Aerodynamic Simulator is emphasized. Studies at present are limited to situations in which periodic boundary conditions can be applied on boundaries of the computational domain where the flow is turbulent.

Cancellation exponent and multifractal structure in two-dimensional magnetohydrodynamics: direct numerical simulations and Lagrangian averaged modeling.

PubMed

Graham, Jonathan Pietarila; Mininni, Pablo D; Pouquet, Annick

2005-10-01

We present direct numerical simulations and Lagrangian averaged (also known as alpha model) simulations of forced and free decaying magnetohydrodynamic turbulence in two dimensions. The statistics of sign cancellations of the current at small scales is studied using both the cancellation exponent and the fractal dimension of the structures. The alpha model is found to have the same scaling behavior between positive and negative contributions as the direct numerical simulations. The alpha model is also able to reproduce the time evolution of these quantities in free decaying turbulence. At large Reynolds numbers, an independence of the cancellation exponent with the Reynolds numbers is observed.

Evaluation of Aeroelastically Tailored Small Wind Turbine Blades Final Project Report

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

Griffin, Dayton A.

2005-09-29

Evaluation of Aeroelastically Tailored Small Wind Turbine Blades Final Report Global Energy Concepts, LLC (GEC) has performed a conceptual design study concerning aeroelastic tailoring of small wind turbine blades. The primary objectives were to evaluate ways that blade/rotor geometry could be used to enable cost-of-energy reductions by enhancing energy capture while constraining or mitigating blade costs, system loads, and related component costs. This work builds on insights developed in ongoing adaptive-blade programs but with a focus on application to small turbine systems with isotropic blade material properties and with combined blade sweep and pre-bending/pre-curving to achieve the desired twist coupling.more » Specific goals of this project are to: (A) Evaluate and quantify the extent to which rotor geometry can be used to realize load-mitigating small wind turbine rotors. Primary aspects of the load mitigation are: (1) Improved overspeed safety affected by blades twisting toward stall in response to speed increases. (2) Reduced fatigue loading affected by blade twisting toward feather in response to turbulent gusts. (B) Illustrate trade-offs and design sensitivities for this concept. (C) Provide the technical basis for small wind turbine manufacturers to evaluate this concept and commercialize if the technology appears favorable. The SolidWorks code was used to rapidly develop solid models of blade with varying shapes and material properties. Finite element analyses (FEA) were performed using the COSMOS code modeling with tip-loads and centripetal accelerations. This tool set was used to investigate the potential for aeroelastic tailoring with combined planform sweep and pre-curve. An extensive matrix of design variables was investigated, including aerodynamic design, magnitude and shape of planform sweep, magnitude and shape of blade pre-curve, material stiffness, and rotor diameter. The FEA simulations resulted in substantial insights into the structural response of these blades. The trends were used to identify geometries and rotor configurations that showed the greatest promise for achieving beneficial aeroelastic response. The ADAMS code was used to perform complete aeroelastic simulations of selected rotor configurations; however, the results of these simulations were not satisfactory. This report documents the challenges encountered with the ADAMS simulations and presents recommendations for further development of this concept for aeroelastically tailored small wind turbine blades.« less

Development of computational small animal models and their applications in preclinical imaging and therapy research.

PubMed

Xie, Tianwu; Zaidi, Habib

2016-01-01

The development of multimodality preclinical imaging techniques and the rapid growth of realistic computer simulation tools have promoted the construction and application of computational laboratory animal models in preclinical research. Since the early 1990s, over 120 realistic computational animal models have been reported in the literature and used as surrogates to characterize the anatomy of actual animals for the simulation of preclinical studies involving the use of bioluminescence tomography, fluorescence molecular tomography, positron emission tomography, single-photon emission computed tomography, microcomputed tomography, magnetic resonance imaging, and optical imaging. Other applications include electromagnetic field simulation, ionizing and nonionizing radiation dosimetry, and the development and evaluation of new methodologies for multimodality image coregistration, segmentation, and reconstruction of small animal images. This paper provides a comprehensive review of the history and fundamental technologies used for the development of computational small animal models with a particular focus on their application in preclinical imaging as well as nonionizing and ionizing radiation dosimetry calculations. An overview of the overall process involved in the design of these models, including the fundamental elements used for the construction of different types of computational models, the identification of original anatomical data, the simulation tools used for solving various computational problems, and the applications of computational animal models in preclinical research. The authors also analyze the characteristics of categories of computational models (stylized, voxel-based, and boundary representation) and discuss the technical challenges faced at the present time as well as research needs in the future.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, Timur

1992-01-01

Investigations were carried out in two major areas during the last reporting period. Energy- and structure-related properties of small gold clusters deposited on the GaAs(110) surface were investigated using a molecular dynamics procedure. Additionally, a comparative study of the many-body potentials of silicon systems was performed.

Sample Size and Correlational Inference

ERIC Educational Resources Information Center

Anderson, Richard B.; Doherty, Michael E.; Friedrich, Jeff C.

2008-01-01

In 4 studies, the authors examined the hypothesis that the structure of the informational environment makes small samples more informative than large ones for drawing inferences about population correlations. The specific purpose of the studies was to test predictions arising from the signal detection simulations of R. B. Anderson, M. E. Doherty,…

Stabilizing Off-pathway Oligomers by Polyphenol Nanoassemblies for IAPP Aggregation Inhibition

NASA Astrophysics Data System (ADS)

Nedumpully-Govindan, Praveen; Kakinen, Aleksandr; Pilkington, Emily H.; Davis, Thomas P.; Chun Ke, Pu; Ding, Feng

2016-01-01

Experimental studies have shown that many naturally occurring polyphenols have inhibitory effect on the aggregation of several proteins. Here, we use discrete molecular dynamics (DMD) simulations and high-throughput dynamic light scattering (DLS) experiments to study the anti-aggregation effects of two polyphenols, curcumin and resveratrol, on the aggregation of islet amyloid polypeptide (IAPP or amylin). Our DMD simulations suggest that the aggregation inhibition is caused by stabilization of small molecular weight IAPP off-pathway oligomers by the polyphenols. Our analysis indicates that IAPP-polyphenol hydrogen bonds and π-π stacking combined with hydrophobic interactions are responsible for the stabilization of oligomers. The presence of small oligomers is confirmed with DLS measurements in which nanometer-sized oligomers are found to be stable for up to 7.5 hours, the time frame within which IAPP aggregates in the absence of polyphenols. Our study offers a general anti-aggregation mechanism for polyphenols, and further provides a computational framework for the future design of anti-amyloid aggregation therapeutics.

Systematic Review of Patient-Specific Surgical Simulation: Toward Advancing Medical Education.

PubMed

Ryu, Won Hyung A; Dharampal, Navjit; Mostafa, Ahmed E; Sharlin, Ehud; Kopp, Gail; Jacobs, William Bradley; Hurlbert, Robin John; Chan, Sonny; Sutherland, Garnette R

Simulation-based education has been shown to be an effective tool to teach foundational technical skills in various surgical specialties. However, most of the current simulations are limited to generic scenarios and do not allow continuation of the learning curve beyond basic technical skills to prepare for more advanced expertise, such as patient-specific surgical planning. The objective of this study was to evaluate the current medical literature with respect to the utilization and educational value of patient-specific simulations for surgical training. We performed a systematic review of the literature using Pubmed, Embase, and Scopus focusing on themes of simulation, patient-specific, surgical procedure, and education. The study included randomized controlled trials, cohort studies, and case-control studies published between 2005 and 2016. Two independent reviewers (W.H.R. and N.D) conducted the study appraisal, data abstraction, and quality assessment of the studies. The search identified 13 studies that met the inclusion criteria; 7 studies employed computer simulations and 6 studies used 3-dimensional (3D) synthetic models. A number of surgical specialties evaluated patient-specific simulation, including neurosurgery, vascular surgery, orthopedic surgery, and interventional radiology. However, most studies were small in size and primarily aimed at feasibility assessments and early validation. Early evidence has shown feasibility and utility of patient-specific simulation for surgical education. With further development of this technology, simulation-based education may be able to support training of higher-level competencies outside the clinical settingto aid learners in their development of surgical skills. Copyright © 2017 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

The application of simulation modeling to the cost and performance ranking of solar thermal power plants

NASA Technical Reports Server (NTRS)

Rosenberg, L. S.; Revere, W. R.; Selcuk, M. K.

1981-01-01

Small solar thermal power systems (up to 10 MWe in size) were tested. The solar thermal power plant ranking study was performed to aid in experiment activity and support decisions for the selection of the most appropriate technological approach. The cost and performance were determined for insolation conditions by utilizing the Solar Energy Simulation computer code (SESII). This model optimizes the size of the collector field and energy storage subsystem for given engine generator and energy transport characteristics. The development of the simulation tool, its operation, and the results achieved from the analysis are discussed.

A dual resolution measurement based Monte Carlo simulation technique for detailed dose analysis of small volume organs in the skull base region

NASA Astrophysics Data System (ADS)

Yeh, Chi-Yuan; Tung, Chuan-Jung; Chao, Tsi-Chain; Lin, Mu-Han; Lee, Chung-Chi

2014-11-01

The purpose of this study was to examine dose distribution of a skull base tumor and surrounding critical structures in response to high dose intensity-modulated radiosurgery (IMRS) with Monte Carlo (MC) simulation using a dual resolution sandwich phantom. The measurement-based Monte Carlo (MBMC) method (Lin et al., 2009) was adopted for the study. The major components of the MBMC technique involve (1) the BEAMnrc code for beam transport through the treatment head of a Varian 21EX linear accelerator, (2) the DOSXYZnrc code for patient dose simulation and (3) an EPID-measured efficiency map which describes non-uniform fluence distribution of the IMRS treatment beam. For the simulated case, five isocentric 6 MV photon beams were designed to deliver a total dose of 1200 cGy in two fractions to the skull base tumor. A sandwich phantom for the MBMC simulation was created based on the patient's CT scan of a skull base tumor [gross tumor volume (GTV)=8.4 cm3] near the right 8th cranial nerve. The phantom, consisted of a 1.2-cm thick skull base region, had a voxel resolution of 0.05×0.05×0.1 cm3 and was sandwiched in between 0.05×0.05×0.3 cm3 slices of a head phantom. A coarser 0.2×0.2×0.3 cm3 single resolution (SR) phantom was also created for comparison with the sandwich phantom. A particle history of 3×108 for each beam was used for simulations of both the SR and the sandwich phantoms to achieve a statistical uncertainty of <2%. Our study showed that the planning target volume (PTV) receiving at least 95% of the prescribed dose (VPTV95) was 96.9%, 96.7% and 99.9% for the TPS, SR, and sandwich phantom, respectively. The maximum and mean doses to large organs such as the PTV, brain stem, and parotid gland for the TPS, SR and sandwich MC simulations did not show any significant difference; however, significant dose differences were observed for very small structures like the right 8th cranial nerve, right cochlea, right malleus and right semicircular canal. Dose volume histogram (DVH) analyses revealed much smoother DVH curves for the dual resolution sandwich phantom when compared to the SR phantom. In conclusion, MBMC simulations using a dual resolution sandwich phantom improved simulation spatial resolution for skull base IMRS therapy. More detailed dose analyses for small critical structures can be made available to help in clinical judgment.

POTENTIAL CLIMATE WARMING EFFECTS ON ICE COVERS OF SMALL LAKES IN THE CONTIGUOUS U.S. (R824801)

EPA Science Inventory

Abstract

To simulate effects of projected climate change on ice covers of small lakes in the northern contiguous U.S., a process-based simulation model is applied. This winter ice/snow cover model is associated with a deterministic, one-dimensional year-round water tem...

Simulation Experiments: Better Data, Not Just Big Data

DTIC Science & Technology

2014-12-01

Modeling and Computer Simulation 22 (4): 20:1–20:17. Hogan, Joe 2014, June 9. “So Far, Big Data is Small Potatoes ”. Scientific American Blog Network...Available via http://blogs.scientificamerican.com/cross-check/2014/06/09/so-far- big-data-is-small- potatoes /. IBM. 2014. “Big Data at the Speed of Business

Generalized Green's function molecular dynamics for canonical ensemble simulations

NASA Astrophysics Data System (ADS)

Coluci, V. R.; Dantas, S. O.; Tewary, V. K.

2018-05-01

The need of small integration time steps (˜1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations.

SU-E-T-586: Field Size Dependence of Output Factor for Uniform Scanning Proton Beams: A Comparison of TPS Calculation, Measurement and Monte Carlo Simulation

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

Zheng, Y; Singh, H; Islam, M

2014-06-01

Purpose: Output dependence on field size for uniform scanning beams, and the accuracy of treatment planning system (TPS) calculation are not well studied. The purpose of this work is to investigate the dependence of output on field size for uniform scanning beams and compare it among TPS calculation, measurements and Monte Carlo simulations. Methods: Field size dependence was studied using various field sizes between 2.5 cm diameter to 10 cm diameter. The field size factor was studied for a number of proton range and modulation combinations based on output at the center of spread out Bragg peak normalized to amore » 10 cm diameter field. Three methods were used and compared in this study: 1) TPS calculation, 2) ionization chamber measurement, and 3) Monte Carlos simulation. The XiO TPS (Electa, St. Louis) was used to calculate the output factor using a pencil beam algorithm; a pinpoint ionization chamber was used for measurements; and the Fluka code was used for Monte Carlo simulations. Results: The field size factor varied with proton beam parameters, such as range, modulation, and calibration depth, and could decrease over 10% from a 10 cm to 3 cm diameter field for a large range proton beam. The XiO TPS predicted the field size factor relatively well at large field size, but could differ from measurements by 5% or more for small field and large range beams. Monte Carlo simulations predicted the field size factor within 1.5% of measurements. Conclusion: Output factor can vary largely with field size, and needs to be accounted for accurate proton beam delivery. This is especially important for small field beams such as in stereotactic proton therapy, where the field size dependence is large and TPS calculation is inaccurate. Measurements or Monte Carlo simulations are recommended for output determination for such cases.« less

Human and Robotic Mission to Small Bodies: Mapping, Planning and Exploration

NASA Technical Reports Server (NTRS)

Neffian, Ara V.; Bellerose, Julie; Beyer, Ross A.; Archinal, Brent; Edwards, Laurence; Lee, Pascal; Colaprete, Anthony; Fong, Terry

2013-01-01

This study investigates the requirements, performs a gap analysis and makes a set of recommendations for mapping products and exploration tools required to support operations and scientific discovery for near- term and future NASA missions to small bodies. The mapping products and their requirements are based on the analysis of current mission scenarios (rendezvous, docking, and sample return) and recommendations made by the NEA Users Team (NUT) in the framework of human exploration. The mapping products that sat- isfy operational, scienti c, and public outreach goals include topography, images, albedo, gravity, mass, density, subsurface radar, mineralogical and thermal maps. The gap analysis points to a need for incremental generation of mapping products from low (flyby) to high-resolution data needed for anchoring and docking, real-time spatial data processing for hazard avoidance and astronaut or robot localization in low gravity, high dynamic environments, and motivates a standard for coordinate reference systems capable of describing irregular body shapes. Another aspect investigated in this study is the set of requirements and the gap analysis for exploration tools that support visualization and simulation of operational conditions including soil interactions, environment dynamics, and communications coverage. Building robust, usable data sets and visualisation/simulation tools is the best way for mission designers and simulators to make correct decisions for future missions. In the near term, it is the most useful way to begin building capabilities for small body exploration without needing to commit to specific mission architectures.

Computational Acoustic Beamforming for Noise Source Identification for Small Wind Turbines.

PubMed

Ma, Ping; Lien, Fue-Sang; Yee, Eugene

2017-01-01

This paper develops a computational acoustic beamforming (CAB) methodology for identification of sources of small wind turbine noise. This methodology is validated using the case of the NACA 0012 airfoil trailing edge noise. For this validation case, the predicted acoustic maps were in excellent conformance with the results of the measurements obtained from the acoustic beamforming experiment. Following this validation study, the CAB methodology was applied to the identification of noise sources generated by a commercial small wind turbine. The simulated acoustic maps revealed that the blade tower interaction and the wind turbine nacelle were the two primary mechanisms for sound generation for this small wind turbine at frequencies between 100 and 630 Hz.

SMALL-SCALE ANISOTROPIES OF COSMIC RAYS FROM RELATIVE DIFFUSION

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

Ahlers, Markus; Mertsch, Philipp

2015-12-10

The arrival directions of multi-TeV cosmic rays show significant anisotropies at small angular scales. It has been argued that this small-scale structure can naturally arise from cosmic ray scattering in local turbulent magnetic fields that distort a global dipole anisotropy set by diffusion. We study this effect in terms of the power spectrum of cosmic ray arrival directions and show that the strength of small-scale anisotropies is related to properties of relative diffusion. We provide a formalism for how these power spectra can be inferred from simulations and motivate a simple analytic extension of the ensemble-averaged diffusion equation that canmore » account for the effect.« less

Fault-tolerant linear optical quantum computing with small-amplitude coherent States.

PubMed

Lund, A P; Ralph, T C; Haselgrove, H L

2008-01-25

Quantum computing using two coherent states as a qubit basis is a proposed alternative architecture with lower overheads but has been questioned as a practical way of performing quantum computing due to the fragility of diagonal states with large coherent amplitudes. We show that using error correction only small amplitudes (alpha>1.2) are required for fault-tolerant quantum computing. We study fault tolerance under the effects of small amplitudes and loss using a Monte Carlo simulation. The first encoding level resources are orders of magnitude lower than the best single photon scheme.

The problem of fuzzy cause-specific death rates in mortality context analysis: the case of Panama City.

PubMed

Bock, S; Gans, P

1993-05-01

In studies of mortality, small and fluctuating numbers of deaths are problems which are caused by infrequent reporting and small spatial unit reporting. To use Panama City as an example, the paper will introduce a Monte Carlo simulation which allows for the analysis of mortality even with small absolute numbers. In addition, Panama City will be used as an example where good medical care is available in every city district, so that social class differences between the districts have a negligible effect on most cause-specific death rates and infant mortality.

Regression with Small Data Sets: A Case Study using Code Surrogates in Additive Manufacturing

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

Kamath, C.; Fan, Y. J.

There has been an increasing interest in recent years in the mining of massive data sets whose sizes are measured in terabytes. While it is easy to collect such large data sets in some application domains, there are others where collecting even a single data point can be very expensive, so the resulting data sets have only tens or hundreds of samples. For example, when complex computer simulations are used to understand a scientific phenomenon, we want to run the simulation for many different values of the input parameters and analyze the resulting output. The data set relating the simulationmore » inputs and outputs is typically quite small, especially when each run of the simulation is expensive. However, regression techniques can still be used on such data sets to build an inexpensive \\surrogate" that could provide an approximate output for a given set of inputs. A good surrogate can be very useful in sensitivity analysis, uncertainty analysis, and in designing experiments. In this paper, we compare different regression techniques to determine how well they predict melt-pool characteristics in the problem domain of additive manufacturing. Our analysis indicates that some of the commonly used regression methods do perform quite well even on small data sets.« less

Small Horizontal Axis Wind Turbine under High Speed Operation: Study of Power Evaluation

NASA Astrophysics Data System (ADS)

Moh. M. Saad, Magedi; Mohd, Sofian Bin; Zulkafli, Mohd Fadhli Bin; Abdullah, Aslam Bin; Rahim, Mohammad Zulafif Bin; Subari, Zulkhairi Bin; Rosly, Nurhayati Binti

2017-10-01

Mechanical energy is produced through the rotation of wind turbine blades by air that convert the mechanical energy into electrical energy. Wind turbines are usually designed to be use for particular applications and design characteristics may vary depending on the area of use. The variety of applications is reflected on the size of turbines and their infrastructures, however, performance enhancement of wind turbine may start by analyzing the small horizontal axis wind turbine (SHAWT) under high wind speed operation. This paper analyzes the implementations of SHAWT turbines and investigates their performance in both simulation and real life. Depending on the real structure of the rotor geometry and aerodynamic test, the power performance of the SHAWT was simulated using ANSYS-FLUENT software at different wind speed up to 33.33 m/s (120km/h) in order to numerically investigate the actual turbine operation. Dynamic mesh and user define function (UDF) was used for revolving the rotor turbine via wind. Simulation results were further validated by experimental data and hence good matching was yielded. And for reducing the energy producing cost, car alternator was formed to be used as a small horizontal wind turbine. As a result, alternator-based turbine system was found to be a low-cost solution for exploitation of wind energy.

Evaluation of simulation training in cardiothoracic surgery: the Senior Tour perspective.

PubMed

Fann, James I; Feins, Richard H; Hicks, George L; Nesbitt, Jonathan C; Hammon, John W; Crawford, Fred A

2012-02-01

The study objective was to introduce senior surgeons, referred to as members of the "Senior Tour," to simulation-based learning and evaluate ongoing simulation efforts in cardiothoracic surgery. Thirteen senior cardiothoracic surgeons participated in a 2½-day Senior Tour Meeting. Of 12 simulators, each participant focused on 6 cardiac (small vessel anastomosis, aortic cannulation, cardiopulmonary bypass, aortic valve replacement, mitral valve repair, and aortic root replacement) or 6 thoracic surgical simulators (hilar dissection, esophageal anastomosis, rigid bronchoscopy, video-assisted thoracoscopic surgery lobectomy, tracheal resection, and sleeve resection). The participants provided critical feedback regarding the realism and utility of the simulators, which served as the basis for a composite assessment of the simulators. All participants acknowledged that simulation may not provide a wholly immersive experience. For small vessel anastomosis, the portable chest model is less realistic compared with the porcine model, but is valuable in teaching anastomosis mechanics. The aortic cannulation model allows multiple cannulations and can serve as a thoracic aortic surgery model. The cardiopulmonary bypass simulator provides crisis management experience. The porcine aortic valve replacement, mitral valve annuloplasty, and aortic root models are realistic and permit standardized training. The hilar dissection model is subject to variability of porcine anatomy and fragility of the vascular structures. The realistic esophageal anastomosis simulator presents various approaches to esophageal anastomosis. The exercise associated with the rigid bronchoscopy model is brief, and adding additional procedures should be considered. The tracheal resection, sleeve resection, and video-assisted thoracoscopic surgery lobectomy models are highly realistic and simulate advanced maneuvers. By providing the necessary tools, such as task trainers and assessment instruments, the Senior Tour may be one means to enhance simulation-based learning in cardiothoracic surgery. The Senior Tour members can provide regular programmatic evaluation and critical analyses to ensure that proposed simulators are of educational value. Published by Mosby, Inc.

Rare event simulation in radiation transport

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

Kollman, Craig

1993-10-01

This dissertation studies methods for estimating extremely small probabilities by Monte Carlo simulation. Problems in radiation transport typically involve estimating very rare events or the expected value of a random variable which is with overwhelming probability equal to zero. These problems often have high dimensional state spaces and irregular geometries so that analytic solutions are not possible. Monte Carlo simulation must be used to estimate the radiation dosage being transported to a particular location. If the area is well shielded the probability of any one particular particle getting through is very small. Because of the large number of particles involved,more » even a tiny fraction penetrating the shield may represent an unacceptable level of radiation. It therefore becomes critical to be able to accurately estimate this extremely small probability. Importance sampling is a well known technique for improving the efficiency of rare event calculations. Here, a new set of probabilities is used in the simulation runs. The results are multiple by the likelihood ratio between the true and simulated probabilities so as to keep the estimator unbiased. The variance of the resulting estimator is very sensitive to which new set of transition probabilities are chosen. It is shown that a zero variance estimator does exist, but that its computation requires exact knowledge of the solution. A simple random walk with an associated killing model for the scatter of neutrons is introduced. Large deviation results for optimal importance sampling in random walks are extended to the case where killing is present. An adaptive ``learning`` algorithm for implementing importance sampling is given for more general Markov chain models of neutron scatter. For finite state spaces this algorithm is shown to give with probability one, a sequence of estimates converging exponentially fast to the true solution.« less

Heat and mass transfer boundary conditions at the surface of a heated sessile droplet

NASA Astrophysics Data System (ADS)

Ljung, Anna-Lena; Lundström, T. Staffan

2017-12-01

This work numerically investigates how the boundary conditions of a heated sessile water droplet should be defined in order to include effects of both ambient and internal flow. Significance of water vapor, Marangoni convection, separate simulations of the external and internal flow, and influence of contact angle throughout drying is studied. The quasi-steady simulations are carried out with Computational Fluid Dynamics and conduction, natural convection and Marangoni convection are accounted for inside the droplet. For the studied conditions, a noticeable effect of buoyancy due to evaporation is observed. Hence, the inclusion of moisture increases the maximum velocities in the external flow. Marangoni convection will, in its turn, increase the velocity within the droplet with up to three orders of magnitude. Results furthermore show that the internal and ambient flow can be simulated separately for the conditions studied, and the accuracy is improved if the internal temperature gradient is low, e.g. if Marangoni convection is present. Simultaneous simulations of the domains are however preferred at high plate temperatures if both internal and external flows are dominated by buoyancy and natural convection. The importance of a spatially resolved heat and mass transfer boundary condition is, in its turn, increased if the internal velocity is small or if there is a large variation of the transfer coefficients at the surface. Finally, the results indicate that when the internal convective heat transport is small, a rather constant evaporation rate may be obtained throughout the drying at certain conditions.

Assessing the accuracy of using oscillating gradient spin echo sequences with AxCaliber to infer micron-sized axon diameters.

PubMed

Mercredi, Morgan; Vincent, Trevor J; Bidinosti, Christopher P; Martin, Melanie

2017-02-01

Current magnetic resonance imaging (MRI) axon diameter measurements rely on the pulsed gradient spin-echo sequence, which is unable to provide diffusion times short enough to measure small axon diameters. This study combines the AxCaliber axon diameter fitting method with data generated from Monte Carlo simulations of oscillating gradient spin-echo sequences (OGSE) to infer micron-sized axon diameters, in order to determine the feasibility of using MRI to infer smaller axon diameters in brain tissue. Monte Carlo computer simulation data were synthesized from tissue geometries of cylinders of different diameters using a range of gradient frequencies in the cosine OGSE sequence . Data were fitted to the AxCaliber method modified to allow the new pulse sequence. Intra- and extra-axonal water were studied separately and together. The simulations revealed the extra-axonal model to be problematic. Rather than change the model, we found that restricting the range of gradient frequencies such that the measured apparent diffusion coefficient was constant over that range resulted in more accurate fitted diameters. Thus a careful selection of frequency ranges is needed for the AxCaliber method to correctly model extra-axonal water, or adaptations to the method are needed. This restriction helped reduce the necessary gradient strengths for measurements that could be performed with parameters feasible for a Bruker BG6 gradient set. For these experiments, the simulations inferred diameters as small as 0.5 μm on square-packed and randomly packed cylinders. The accuracy of the inferred diameters was found to be dependent on the signal-to-noise ratio (SNR), with smaller diameters more affected by noise, although all diameter distributions were distinguishable from one another for all SNRs tested. The results of this study indicate the feasibility of using MRI with OGSE on preclinical scanners to infer small axon diameters.

A comparative study of internally and externally capped balloons using small scale test balloons

NASA Technical Reports Server (NTRS)

Bell, Douglas P.

1994-01-01

Caps have been used to structurally reinforce scientific research balloons since the late 1950's. The scientific research balloons used by the National Aeronautics and Space Administration (NASA) use internal caps. A NASA cap placement specification does not exist since no empirical information exisits concerning cap placement. To develop a cap placement specification, NASA has completed two in-hangar inflation tests comparing the structural contributions of internal caps and external caps. The tests used small scale test balloons designed to develop the highest possible stresses within the constraints of the hangar and balloon materials. An externally capped test balloon and an internally capped test balloon were designed, built, inflated and simulated to determine the structural contributions and benefits of each. The results of the tests and simulations are presented.

A sensitivity analysis of regional and small watershed hydrologic models

NASA Technical Reports Server (NTRS)

Ambaruch, R.; Salomonson, V. V.; Simmons, J. W.

1975-01-01

Continuous simulation models of the hydrologic behavior of watersheds are important tools in several practical applications such as hydroelectric power planning, navigation, and flood control. Several recent studies have addressed the feasibility of using remote earth observations as sources of input data for hydrologic models. The objective of the study reported here was to determine how accurately remotely sensed measurements must be to provide inputs to hydrologic models of watersheds, within the tolerances needed for acceptably accurate synthesis of streamflow by the models. The study objective was achieved by performing a series of sensitivity analyses using continuous simulation models of three watersheds. The sensitivity analysis showed quantitatively how variations in each of 46 model inputs and parameters affect simulation accuracy with respect to five different performance indices.

Dynamic simulations of many-body electrostatic self-assembly

NASA Astrophysics Data System (ADS)

Lindgren, Eric B.; Stamm, Benjamin; Maday, Yvon; Besley, Elena; Stace, A. J.

2018-03-01

Two experimental studies relating to electrostatic self-assembly have been the subject of dynamic computer simulations, where the consequences of changing the charge and the dielectric constant of the materials concerned have been explored. One series of calculations relates to experiments on the assembly of polymer particles that have been subjected to tribocharging and the simulations successfully reproduce many of the observed patterns of behaviour. A second study explores events observed following collisions between single particles and small clusters composed of charged particles derived from a metal oxide composite. As before, observations recorded during the course of the experiments are reproduced by the calculations. One study in particular reveals how particle polarizability can influence the assembly process. This article is part of the theme issue `Modern theoretical chemistry'.

Atomistic Simulation and Electronic Structure of Lithium Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Bauschlicher, Charles W.; Lawson, John W.

2015-01-01

Zero-temperature density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Lithium ion on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N--methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N--methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide ([pyr13][FSI]), and 1-ethyl-3--methylimidazolium boron tetrafluoride ([EMIM][BF4]). We characterize the Lithium ion solvation shell through zero-temperature DFT simulations of [Li(Anion)sub n](exp n-1) -clusters, DFT-MD simulations of isolated lithium ions in small ionic liquid systems, and PFF-MD simulations with high Li-doping levels in large ionic liquid systems. At low levels of Li-salt doping, highly stable solvation shells having 2-3 anions are seen in both [pyr14][TFSI] and [pyr13][FSI], while solvation shells with 4 anions dominate in [EMIM][BF sub 4]. At higher levels of doping, we find the formation of complex Li-network structures that increase the frequency of 4 anion-coordinated solvation shells. A comparison of computational and experimental Raman spectra for a wide range of [Li(Anion) sub n](exp n -1) - clusters shows that our proposed structures are consistent with experiment. We estimate the ion diffusion coefficients and quantify both size and simulation time effects. We find estimates of lithium ion diffusion are a reasonable order of magnitude and can be corrected for simulation time effects. Simulation size, on the other hand, is also important, with diffusion coefficients from long PFF-MD simulations of small cells having 20-40% error compared to large-cell values. Finally, we compute the electrochemical window using differences in electronic energy levels of both isolated cation/anion pairs and small ionic liquid systems with Li-salt doping. The single pair and liquid-phase systems provide similar estimates of electrochemical window, while Li-doping in the liquid-phase systems results in electrochemical windows little changed from the neat systems. Pure and hybrid functionals systematically provide an upper and lower bound, respectively, to the experimental electrochemical window for the systems studied here.

Cloud chamber experiments on the origin of ice crystal complexity in cirrus clouds

NASA Astrophysics Data System (ADS)

Schnaiter, Martin; Järvinen, Emma; Vochezer, Paul; Abdelmonem, Ahmed; Wagner, Robert; Jourdan, Olivier; Mioche, Guillaume; Shcherbakov, Valery N.; Schmitt, Carl G.; Tricoli, Ugo; Ulanowski, Zbigniew; Heymsfield, Andrew J.

2016-04-01

This study reports on the origin of small-scale ice crystal complexity and its influence on the angular light scattering properties of cirrus clouds. Cloud simulation experiments were conducted at the AIDA (Aerosol Interactions and Dynamics in the Atmosphere) cloud chamber of the Karlsruhe Institute of Technology (KIT). A new experimental procedure was applied to grow and sublimate ice particles at defined super- and subsaturated ice conditions and for temperatures in the -40 to -60 °C range. The experiments were performed for ice clouds generated via homogeneous and heterogeneous initial nucleation. Small-scale ice crystal complexity was deduced from measurements of spatially resolved single particle light scattering patterns by the latest version of the Small Ice Detector (SID-3). It was found that a high crystal complexity dominates the microphysics of the simulated clouds and the degree of this complexity is dependent on the available water vapor during the crystal growth. Indications were found that the small-scale crystal complexity is influenced by unfrozen H2SO4 / H2O residuals in the case of homogeneous initial ice nucleation. Angular light scattering functions of the simulated ice clouds were measured by the two currently available airborne polar nephelometers: the polar nephelometer (PN) probe of Laboratoire de Métérologie et Physique (LaMP) and the Particle Habit Imaging and Polar Scattering (PHIPS-HALO) probe of KIT. The measured scattering functions are featureless and flat in the side and backward scattering directions. It was found that these functions have a rather low sensitivity to the small-scale crystal complexity for ice clouds that were grown under typical atmospheric conditions. These results have implications for the microphysical properties of cirrus clouds and for the radiative transfer through these clouds.

On the dependency of the decay of ground motion peak values with distance for small and large earthquakes

NASA Astrophysics Data System (ADS)

Dujardin, Alain; Courboulex, Françoise; Causse, Matthieu; Traversa, Paola; Monfret, Tony

2013-04-01

Ground motion decay with distance presents a clear magnitude dependence, PGA values of small events decreasing faster than those of larger events. This observation is now widely accepted and often taken into account in recent ground motion prediction equations (Anderson 2005, Akkar & Bommer 2010). The aim of this study is to investigate the origin of this dependence, which has not been clearly identified yet. Two main hypotheses are considered. On one hand the difference of ground motion decay is related to an attenuation effect, on the other hand the difference is related to an effect of extended fault (Anderson 2000). To study the role of attenuation, we realized synthetic tests using the stochastic simulation program SMSIM from Boore (2005). We build a set of simulations from several magnitudes and epicentral distances, and observe that the decay in PGA values is strongly dependent on the spectral shape of the Fourier spectra, which in turn strongly depends on the attenuation factor (Q(f) or kappa). We found that, for a point source approximation and an infinite value of Q (no attenuation) there is no difference between small and large events and that this difference increases when Q decreases. Theses results show that the influence of attenuation on spectral shape is different for earthquakes of different magnitude. In fact the influence of attenuation, which is more important at higher frequency, is larger for small earthquakes, whose Fourier acceleration spectrum has predominantly higher frequencies. We then study the effect of extended source using complete waveform simulations in a 1D model. We find that when the duration of the source time function increases, there is a larger probability to obtain large PGA values at equivalent distances. This effect could also play an important role in the PGA decay with magnitude and distance. Finally we compare these results with real datasets from the Japanese accelerometric network KIK-net.

Stochastic wave-function simulation of irreversible emission processes for open quantum systems in a non-Markovian environment

NASA Astrophysics Data System (ADS)

Polyakov, Evgeny A.; Rubtsov, Alexey N.

2018-02-01

When conducting the numerical simulation of quantum transport, the main obstacle is a rapid growth of the dimension of entangled Hilbert subspace. The Quantum Monte Carlo simulation techniques, while being capable of treating the problems of high dimension, are hindered by the so-called "sign problem". In the quantum transport, we have fundamental asymmetry between the processes of emission and absorption of environment excitations: the emitted excitations are rapidly and irreversibly scattered away. Whereas only a small part of these excitations is absorbed back by the open subsystem, thus exercising the non-Markovian self-action of the subsystem onto itself. We were able to devise a method for the exact simulation of the dominant quantum emission processes, while taking into account the small backaction effects in an approximate self-consistent way. Such an approach allows us to efficiently conduct simulations of real-time dynamics of small quantum subsystems immersed in non-Markovian bath for large times, reaching the quasistationary regime. As an example we calculate the spatial quench dynamics of Kondo cloud for a bozonized Kodno impurity model.

The Impact of New Trends in Satellite Launches on the Orbital Debris Environment

NASA Technical Reports Server (NTRS)

Karacalioglu, Arif Goektug; Stupl, Jan

2016-01-01

The main goal of this study is to examine the impact of new trends in satellite launch activities on the orbital debris environment and collision risk. As a foundation for the study, we developed a deployment scenario for satellites and associated rocket bodies based on publicly announced future missions. The upcoming orbital injection technologies, such as the new launch vehicles dedicated for small spacecraft and propulsive interstages, are also considered in this scenario. We then used a simulation tool developed in-house to propagate the objects within this scenario using variable-sized time-steps as small as one second to detect conjunctions between objects. The simulation makes it possible to follow the short- and long-term effects of a particular satellite or constellation in the space environment. Likewise, the effects of changes in the debris environment on a particular satellite or constellation can be evaluated. It is our hope that the results of this paper and further utilization of the developed simulation tool will assist in the investigation of more accurate deorbiting metrics to replace the generic 25-year disposal guidelines, as well as to guide future launches toward more sustainable and safe orbits.

A numerical study on combustion process in a small compression ignition engine run dual-fuel mode (diesel-biogas)

NASA Astrophysics Data System (ADS)

Ambarita, H.; Widodo, T. I.; Nasution, D. M.

2017-01-01

In order to reduce the consumption of fossil fuel of a compression ignition (CI) engines which is usually used in transportation and heavy machineries, it can be operated in dual-fuel mode (diesel-biogas). However, the literature reviews show that the thermal efficiency is lower due to incomplete combustion process. In order to increase the efficiency, the combustion process in the combustion chamber need to be explored. Here, a commercial CFD code is used to explore the combustion process of a small CI engine run on dual fuel mode (diesel-biogas). The turbulent governing equations are solved based on finite volume method. A simulation of compression and expansions strokes at an engine speed and load of 1000 rpm and 2500W, respectively has been carried out. The pressure and temperature distributions and streamlines are plotted. The simulation results show that at engine power of 732.27 Watt the thermal efficiency is 9.05%. The experiment and simulation results show a good agreement. The method developed in this study can be used to investigate the combustion process of CI engine run on dual-fuel mode.

Multifractal characterisation of a simulated surface flow: A case study with Multi-Hydro in Jouy-en-Josas, France

NASA Astrophysics Data System (ADS)

Gires, Auguste; Abbes, Jean-Baptiste; da Silva Rocha Paz, Igor; Tchiguirinskaia, Ioulia; Schertzer, Daniel

2018-03-01

In this paper we suggest to innovatively use scaling laws and more specifically Universal Multifractals (UM) to analyse simulated surface runoff and compare the retrieved scaling features with the rainfall ones. The methodology is tested on a 3 km2 semi-urbanised with a steep slope study area located in the Paris area along the Bièvre River. First Multi-Hydro, a fully distributed model is validated on this catchment for four rainfall events measured with the help of a C-band radar. The uncertainty associated with small scale unmeasured rainfall, i.e. occurring below the 1 km × 1 km × 5 min observation scale, is quantified with the help of stochastic downscaled rainfall fields. It is rather significant for simulated flow and more limited on overland water depth for these rainfall events. Overland depth is found to exhibit a scaling behaviour over small scales (10 m-80 m) which can be related to fractal features of the sewer network. No direct and obvious dependency between the overland depth multifractal features (quality of the scaling and UM parameters) and the rainfall ones was found.

Computational fluid dynamics study of viscous fingering in supercritical fluid chromatography.

PubMed

Subraveti, Sai Gokul; Nikrityuk, Petr; Rajendran, Arvind

2018-01-26

Axi-symmetric numerical simulations are carried out to study the dynamics of a plug introduced through a mixed-stream injection in supercritical fluid chromatographic columns. The computational fluid dynamics model developed in this work takes into account both the hydrodynamics and adsorption equilibria to describe the phenomena of viscous fingering and plug effect that contribute to peak distortions in mixed-stream injections. The model was implemented into commercial computational fluid dynamics software using user-defined functions. The simulations describe the propagation of both the solute and modifier highlighting the interplay between the hydrodynamics and plug effect. The simulated peaks showed good agreement with experimental data published in the literature involving different injection volumes (5 μL, 50 μL, 1 mL and 2 mL) of flurbiprofen on Chiralpak AD-H column using a mobile phase of CO 2 and methanol. The study demonstrates that while viscous fingering is the main source of peak distortions for large-volume injections (1 mL and 2 mL) it has negligible impact on small-volume injections (5 μL and 50 μL). Band broadening in small-volume injections arise mainly due to the plug effect. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

Vomiting Larry: a simulated vomiting system for assessing environmental contamination from projectile vomiting related to norovirus infection

PubMed Central

2014-01-01

Infectious diseases such as norovirus can induce emesis (vomiting), which can be of a projectile nature. Although studies have been carried out on transmission, prevalence and decontamination of such micro-organisms within various environments, little is known about the extent to which the surrounding environment is contaminated when an individual vomits. This is an important consideration for infection control purposes. The aim of this study was to develop a simulated vomiting system (Vomiting Larry) to be used for assessing the extent to which projected fluid can contaminate the environment. Vomiting Larry was set up within a Controlled Atmosphere Chamber (CAC) facility at the Health and Safety Laboratory (HSL). Simulated vomiting was undertaken using water as a vomitus substitute containing a fluorescent marker enabling small splashes, ordinarily missed, to be visualised using UV lighting. Experiments revealed that splashes and droplets produced during an episode of projectile vomiting can travel great distances (>3 m forward spread and 2.6 m lateral spread). The research highlighted that small droplets can be hard to see and therefore cleaning all contaminated surfaces is difficult to achieve. Evidence from this study suggests that areas of at least 7.8 m2 should be decontaminated following an episode of projectile vomiting. PMID:25419239

Wind turbine wake interactions at field scale: An LES study of the SWiFT facility

NASA Astrophysics Data System (ADS)

Yang, Xiaolei; Boomsma, Aaron; Barone, Matthew; Sotiropoulos, Fotis

2014-06-01

The University of Minnesota Virtual Wind Simulator (VWiS) code is employed to simulate turbine/atmosphere interactions in the Scaled Wind Farm Technology (SWiFT) facility developed by Sandia National Laboratories in Lubbock, TX, USA. The facility presently consists of three turbines and the simulations consider the case of wind blowing from South such that two turbines are in the free stream and the third turbine in the direct wake of one upstream turbine with separation of 5 rotor diameters. Large-eddy simulation (LES) on two successively finer grids is carried out to examine the sensitivity of the computed solutions to grid refinement. It is found that the details of the break-up of the tip vortices into small-scale turbulence structures can only be resolved on the finer grid. It is also shown that the power coefficient CP of the downwind turbine predicted on the coarse grid is somewhat higher than that obtained on the fine mesh. On the other hand, the rms (root-mean-square) of the CP fluctuations are nearly the same on both grids, although more small-scale turbulence structures are resolved upwind of the downwind turbine on the finer grid.

Mechanisms and FEM Simulation of Chip Formation in Orthogonal Cutting In-Situ TiB₂/7050Al MMC.

PubMed

Xiong, Yifeng; Wang, Wenhu; Jiang, Ruisong; Lin, Kunyang; Shao, Mingwei

2018-04-15

The in-situ TiB₂/7050Al composite is a new kind of Al-based metal matrix composite (MMC) with super properties, such as low density, improved strength, and wear resistance. This paper, for a deep insight into its cutting performance, involves a study of the chip formation process and finite element simulation during orthogonal cutting in-situ TiB₂/7050Al MMC. With chips, material properties, cutting forces, and tool geometry parameters, the Johnson-Cook (J-C) constitutive equation of in-situ TiB₂/7050Al composite was established. Then, the cutting simulation model was established by applying the Abaqus-Explicit method, and the serrated chip, shear plane, strain rate, and temperature were analyzed. The experimental and simulation results showed that the obtained material's constitutive equation was of high reliability, and the saw-tooth chips occurred commonly under either low or high cutting speed and small or large feed rate. From result analysis, it was found that the mechanisms of chip formation included plastic deformation, adiabatic shear, shearing slip, and crack extension. In addition, it was found that the existence of small, hard particles reduced the ductility of the MMC and resulted in segmental chips.

Simulation-optimization of large agro-hydrosystems using a decomposition approach

NASA Astrophysics Data System (ADS)

Schuetze, Niels; Grundmann, Jens

2014-05-01

In this contribution a stochastic simulation-optimization framework for decision support for optimal planning and operation of water supply of large agro-hydrosystems is presented. It is based on a decomposition solution strategy which allows for (i) the usage of numerical process models together with efficient Monte Carlo simulations for a reliable estimation of higher quantiles of the minimum agricultural water demand for full and deficit irrigation strategies at small scale (farm level), and (ii) the utilization of the optimization results at small scale for solving water resources management problems at regional scale. As a secondary result of several simulation-optimization runs at the smaller scale stochastic crop-water production functions (SCWPF) for different crops are derived which can be used as a basic tool for assessing the impact of climate variability on risk for potential yield. In addition, microeconomic impacts of climate change and the vulnerability of the agro-ecological systems are evaluated. The developed methodology is demonstrated through its application on a real-world case study for the South Al-Batinah region in the Sultanate of Oman where a coastal aquifer is affected by saltwater intrusion due to excessive groundwater withdrawal for irrigated agriculture.

Near-surface wind variability over the broader Adriatic region: insights from an ensemble of regional climate models

NASA Astrophysics Data System (ADS)

Belušić, Andreina; Prtenjak, Maja Telišman; Güttler, Ivan; Ban, Nikolina; Leutwyler, David; Schär, Christoph

2018-06-01

Over the past few decades the horizontal resolution of regional climate models (RCMs) has steadily increased, leading to a better representation of small-scale topographic features and more details in simulating dynamical aspects, especially in coastal regions and over complex terrain. Due to its complex terrain, the broader Adriatic region represents a major challenge to state-of-the-art RCMs in simulating local wind systems realistically. The objective of this study is to identify the added value in near-surface wind due to the refined grid spacing of RCMs. For this purpose, we use a multi-model ensemble composed of CORDEX regional climate simulations at 0.11° and 0.44° grid spacing, forced by the ERA-Interim reanalysis, a COSMO convection-parameterizing simulation at 0.11° and a COSMO convection-resolving simulation at 0.02° grid spacing. Surface station observations from this region and satellite QuikSCAT data over the Adriatic Sea have been compared against daily output obtained from the available simulations. Both day-to-day wind and its frequency distribution are examined. The results indicate that the 0.44° RCMs rarely outperform ERA-Interim reanalysis, while the performance of the high-resolution simulations surpasses that of ERA-Interim. We also disclose that refining the grid spacing to a few km is needed to properly capture the small-scale wind systems. Finally, we show that the simulations frequently yield the accurate angle of local wind regimes, such as for the Bora flow, but overestimate the associated wind magnitude. Finally, spectral analysis shows good agreement between measurements and simulations, indicating the correct temporal variability of the wind speed.

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations.

PubMed

Sun, Huiyong; Tian, Sheng; Zhou, Shunye; Li, Youyong; Li, Dan; Xu, Lei; Shen, Mingyun; Pan, Peichen; Hou, Tingjun

2015-02-13

How does a type II inhibitor bind to/unbind from a kinase target is still a confusing question because the small molecule occupies both the ATP pocket and the allosteric pocket of the kinase binding site. Here, by using enhanced sampling simulations (umbrella sampling, US) and two-end-state free energy calculations (MM/GSBA), we systemically studied the dissociation processes of two distinct small molecules escaping from the binding pocket of p38 MAP kinase through the allosteric channel and the ATP channel. The results show that the unbinding pathways along the allosteric channel have much lower PMF depths than those along the ATP channel, suggesting that the allosteric channel is more favorable for the dissociations of the two inhibitors and thereby supporting the general understanding that the largest channel of a target is usually the entry/exit pathway for the binding/dissociation of small molecules. Interestingly, the MM/GBSA approach yielded similar PMF profiles compared with those based on US, a much time consuming approach, indicating that for a general study, such as detecting the important transition state of a ligand binding/unbinding process, MM/GBSA may be a feasible choice.

Vapor condensation onto a non-volatile liquid drop

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

Inci, Levent; Bowles, Richard K., E-mail: richard.bowles@usask.ca

2013-12-07

Molecular dynamics simulations of miscible and partially miscible binary Lennard–Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the system volume is large, the driving force for condensation is low and only a submonolayer of the solvent is adsorbed onto the liquid drop. A small degree of mixing of the solvent phase into the core of the particles occurs for the miscible system. At smaller volumes, complete film formation is observed and the dynamics of film growth are dominated by cluster-cluster coalescence. Mixing into the coremore » of the droplet is also observed for partially miscible systems below an onset volume suggesting the presence of a solubility transition. We also develop a non-volatile liquid drop model, based on the capillarity approximations, that exhibits a solubility transition between small and large drops for partially miscible mixtures and has a hysteresis loop similar to the one observed in the deliquescence of small soluble salt particles. The properties of the model are compared to our simulation results and the model is used to study the formulation of classical nucleation theory for systems with low free energy barriers.« less

Assessment of Male Anthropometric Trends and the Effects on Thermal Regulatory Models

DTIC Science & Technology

2007-08-01

However, simulated Tcr responses to heat stress in each somatotype were similar in the 2004 and 1988 populations. In conclusion, an increase in body...each somatotype , differences in physiological responses were minimal and insignificant between the 1988 and 2004 datasets. 1988 2004 n 1773 480 Age...Yet, the change in each somatotype between 1988 and 2004 had a minimal affect on simulated Tcr response to heat stress. In this study, “small

U.S. Army Research Laboratory (ARL) XPairIt Simulator for Peptide Docking and Analysis

DTIC Science & Technology

2014-07-01

results from a case study, docking a short peptide to a small protein. For this test we choose the 1RXZ system from the Protein Data Bank, which...estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data ...core of XPairIt, which additionally contains many data management and organization options, analysis tools, and custom simulation methodology. Two

Transfer of learning and patient outcome in simulated crisis resource management: a systematic review.

PubMed

Boet, Sylvain; Bould, M Dylan; Fung, Lillia; Qosa, Haytham; Perrier, Laure; Tavares, Walter; Reeves, Scott; Tricco, Andrea C

2014-06-01

Simulation-based learning is increasingly used by healthcare professionals as a safe method to learn and practice non-technical skills, such as communication and leadership, required for effective crisis resource management (CRM). This systematic review was conducted to gain a better understanding of the impact of simulation-based CRM teaching on transfer of learning to the workplace and subsequent changes in patient outcomes. Studies on CRM, crisis management, crew resource management, teamwork, and simulation published up to September 2012 were searched in MEDLINE(®), EMBASE™, CINAHL, Cochrane Central Register of Controlled Trials, and ERIC. All studies that used simulation-based CRM teaching with outcomes measured at Kirkpatrick Level 3 (transfer of learning to the workplace) or 4 (patient outcome) were included. Studies measuring only learners' reactions or simple learning (Kirkpatrick Level 1 or 2, respectively) were excluded. Two authors independently reviewed all identified titles and abstracts for eligibility. Nine articles were identified as meeting the inclusion criteria. Four studies measured transfer of simulation-based CRM learning into the clinical setting (Kirkpatrick Level 3). In three of these studies, simulation-enhanced CRM training was found significantly more effective than no intervention or didactic teaching. Five studies measured patient outcomes (Kirkpatrick Level 4). Only one of these studies found that simulation-based CRM training made a clearly significant impact on patient mortality. Based on a small number of studies, this systematic review found that CRM skills learned at the simulation centre are transferred to clinical settings, and the acquired CRM skills may translate to improved patient outcomes, including a decrease in mortality.

Simulations to study the static polarization limit for RHIC lattice

NASA Astrophysics Data System (ADS)

Duan, Zhe; Qin, Qing

2016-01-01

A study of spin dynamics based on simulations with the Polymorphic Tracking Code (PTC) is reported, exploring the dependence of the static polarization limit on various beam parameters and lattice settings for a practical RHIC lattice. It is shown that the behavior of the static polarization limit is dominantly affected by the vertical motion, while the effect of beam-beam interaction is small. In addition, the “nonresonant beam polarization” observed and studied in the lattice-independent model is also observed in this lattice-dependent model. Therefore, this simulation study gives insights of polarization evolution at fixed beam energies, that are not available in simple spin tracking. Supported by the U.S. Department of Energy (DE-AC02-98CH10886), Hundred-Talent Program (Chinese Academy of Sciences), and National Natural Science Foundation of China (11105164)

Subject-specific computer simulation model for determining elbow loading in one-handed tennis backhand groundstrokes.

PubMed

King, Mark A; Glynn, Jonathan A; Mitchell, Sean R

2011-11-01

A subject-specific angle-driven computer model of a tennis player, combined with a forward dynamics, equipment-specific computer model of tennis ball-racket impacts, was developed to determine the effect of ball-racket impacts on loading at the elbow for one-handed backhand groundstrokes. Matching subject-specific computer simulations of a typical topspin/slice one-handed backhand groundstroke performed by an elite tennis player were done with root mean square differences between performance and matching simulations of < 0.5 degrees over a 50 ms period starting from ball impact. Simulation results suggest that for similar ball-racket impact conditions, the difference in elbow loading for a topspin and slice one-handed backhand groundstroke is relatively small. In this study, the relatively small differences in elbow loading may be due to comparable angle-time histories at the wrist and elbow joints with the major kinematic differences occurring at the shoulder. Using a subject-specific angle-driven computer model combined with a forward dynamics, equipment-specific computer model of tennis ball-racket impacts allows peak internal loading, net impulse, and shock due to ball-racket impact to be calculated which would not otherwise be possible without impractical invasive techniques. This study provides a basis for further investigation of the factors that may increase elbow loading during tennis strokes.

Experimental task-based optimization of a four-camera variable-pinhole small-animal SPECT system

NASA Astrophysics Data System (ADS)

Hesterman, Jacob Y.; Kupinski, Matthew A.; Furenlid, Lars R.; Wilson, Donald W.

2005-04-01

We have previously utilized lumpy object models and simulated imaging systems in conjunction with the ideal observer to compute figures of merit for hardware optimization. In this paper, we describe the development of methods and phantoms necessary to validate or experimentally carry out these optimizations. Our study was conducted on a four-camera small-animal SPECT system that employs interchangeable pinhole plates to operate under a variety of pinhole configurations and magnifications (representing optimizable system parameters). We developed a small-animal phantom capable of producing random backgrounds for each image sequence. The task chosen for the study was the detection of a 2mm diameter sphere within the phantom-generated random background. A total of 138 projection images were used, half of which included the signal. As our observer, we employed the channelized Hotelling observer (CHO) with Laguerre-Gauss channels. The signal-to-noise (SNR) of this observer was used to compare different system configurations. Results indicate agreement between experimental and simulated data with higher detectability rates found for multiple-camera, multiple-pinhole, and high-magnification systems, although it was found that mixtures of magnifications often outperform systems employing a single magnification. This work will serve as a basis for future studies pertaining to system hardware optimization.

On the Scaling of Small, Heat Simulated Jet Noise Measurements to Moderate Size Exhaust Jets

NASA Technical Reports Server (NTRS)

McLaughlin, Dennis K.; Bridges, James; Kuo, Ching-Wen

2010-01-01

Modern military aircraft jet engines are designed with variable geometry nozzles to provide optimum thrust in different operating conditions, depending on the flight envelope. However, the acoustic measurements for such nozzles are scarce, due to the cost involved in making full scale measurements and the lack of details about the exact geometry of these nozzles. Thus the present effort at The Pennsylvania State University and the NASA Glenn Research Center- in partnership with GE Aviation is aiming to study and characterize the acoustic field produced by supersonic jets issuing from converging-diverging military style nozzles. An equally important objective is to validate methodology for using data obtained from small and moderate scale experiments to reliably predict the most important components of full scale engine noise. The experimental results presented show reasonable agreement between small scale and moderate scale jet acoustic data, as well as between heated jets and heat-simulated ones. Unresolved issues however are identified that are currently receiving our attention, in particular the effect of the small bypass ratio airflow. Future activities will identify and test promising noise reduction techniques in an effort to predict how well such concepts will work with full scale engines in flight conditions.

Molecular Dynamics Studies of Self-Assembling Biomolecules and DNA-functionalized Gold Nanoparticles

NASA Astrophysics Data System (ADS)

Cho, Vince Y.

This thesis is organized as following. In Chapter 2, we use fully atomistic MD simulations to study the conformation of DNA molecules that link gold nanoparticles to form nanoparticle superlattice crystals. In Chapter 3, we study the self-assembly of peptide amphiphiles (PAs) into a cylindrical micelle fiber by using CGMD simulations. Compared to fully atomistic MD simulations, CGMD simulations prove to be computationally cost-efficient and reasonably accurate for exploring self-assembly, and are used in all subsequent chapters. In Chapter 4, we apply CGMD methods to study the self-assembly of small molecule-DNA hybrid (SMDH) building blocks into well-defined cage-like dimers, and reveal the role of kinetics and thermodynamics in this process. In Chapter 5, we extend the CGMD model for this system and find that the assembly of SMDHs can be fine-tuned by changing parameters. In Chapter 6, we explore superlattice crystal structures of DNA-functionalized gold nanoparticles (DNA-AuNP) with the CGMD model and compare the hybridization.

Small-angle neutron scattering study of a monoclonal antibody using free-energy constraints.

PubMed

Clark, Nicholas J; Zhang, Hailiang; Krueger, Susan; Lee, Hyo Jin; Ketchem, Randal R; Kerwin, Bruce; Kanapuram, Sekhar R; Treuheit, Michael J; McAuley, Arnold; Curtis, Joseph E

2013-11-14

Monoclonal antibodies (mAbs) contain hinge-like regions that enable structural flexibility of globular domains that have a direct effect on biological function. A subclass of mAbs, IgG2, have several interchain disulfide bonds in the hinge region that could potentially limit structural flexibility of the globular domains and affect the overall configuration space available to the mAb. We have characterized human IgG2 mAb in solution via small-angle neutron scattering (SANS) and interpreted the scattering data using atomistic models. Molecular Monte Carlo combined with molecular dynamics simulations of a model mAb indicate that a wide range of structural configurations are plausible, spanning radius of gyration values from ∼39 to ∼55 Å. Structural ensembles and representative single structure solutions were derived by comparison of theoretical SANS profiles of mAb models to experimental SANS data. Additionally, molecular mechanical and solvation free-energy calculations were carried out on the ensemble of best-fitting mAb structures. The results of this study indicate that low-resolution techniques like small-angle scattering combined with atomistic molecular simulations with free-energy analysis may be helpful to determine the types of intramolecular interactions that influence function and could lead to deleterious changes to mAb structure. This methodology will be useful to analyze small-angle scattering data of many macromolecular systems.

Methods to enable the design of bioactive small molecules targeting RNA

PubMed Central

Disney, Matthew D.; Yildirim, Ilyas; Childs-Disney, Jessica L.

2014-01-01

RNA is an immensely important target for small molecule therapeutics or chemical probes of function. However, methods that identify, annotate, and optimize RNA-small molecule interactions that could enable the design of compounds that modulate RNA function are in their infancies. This review describes recent approaches that have been developed to understand and optimize RNA motif-small molecule interactions, including Structure-Activity Relationships Through Sequencing (StARTS), quantitative structure-activity relationships (QSAR), chemical similarity searching, structure-based design and docking, and molecular dynamics (MD) simulations. Case studies described include the design of small molecules targeting RNA expansions, the bacterial A-site, viral RNAs, and telomerase RNA. These approaches can be combined to afford a synergistic method to exploit the myriad of RNA targets in the transcriptome. PMID:24357181

Methods to enable the design of bioactive small molecules targeting RNA.

PubMed

Disney, Matthew D; Yildirim, Ilyas; Childs-Disney, Jessica L

2014-02-21

RNA is an immensely important target for small molecule therapeutics or chemical probes of function. However, methods that identify, annotate, and optimize RNA-small molecule interactions that could enable the design of compounds that modulate RNA function are in their infancies. This review describes recent approaches that have been developed to understand and optimize RNA motif-small molecule interactions, including structure-activity relationships through sequencing (StARTS), quantitative structure-activity relationships (QSAR), chemical similarity searching, structure-based design and docking, and molecular dynamics (MD) simulations. Case studies described include the design of small molecules targeting RNA expansions, the bacterial A-site, viral RNAs, and telomerase RNA. These approaches can be combined to afford a synergistic method to exploit the myriad of RNA targets in the transcriptome.

AUTOSAW simulations of lumber recovery for small-diameter Douglas-fir and ponderosa pine from southwestern Oregon.

Treesearch

R. James Barbour; Dean L. Parry; John Punches; John Forsman; Robert Ross

2003-01-01

Small-diameter (5- to 10-inch diameter at breast height) Douglas-fi r (Pseudotsuga menziesii (Mirb.) Franco) and ponderosa pine (Pinus ponderosa Dougl. ex Laws) trees were assessed for product potential by diagramming the location, size, and type of knots visible on the wood surface (inside bark) and using the AUTOSAW sawing simulator to evaluate...

Business Simulation Exercises in Small Business Management Education: Using Principles and Ideas from Action Learning

ERIC Educational Resources Information Center

Gabrielsson, Jonas; Tell, Joakim; Politis, Diamanto

2010-01-01

Recent calls to close the rigour-relevance gap in business school education have suggested incorporating principles and ideas from action learning in small business management education. In this paper we discuss how business simulation exercises can be used as a platform to trigger students' learning by providing them with a platform where they…

CASINO: A Small System Simulator

ERIC Educational Resources Information Center

Christensen, Borge

1978-01-01

This article is a tutorial on writing a simulator--the example used is a casino. The nontechnical, step by step approach is designed to enable even non-programmers to understand the design of such a simulation. (Author)

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

NASA Astrophysics Data System (ADS)

Dednam, W.; Botha, A. E.

2015-01-01

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

Current status of validation for robotic surgery simulators - a systematic review.

PubMed

Abboudi, Hamid; Khan, Mohammed S; Aboumarzouk, Omar; Guru, Khurshid A; Challacombe, Ben; Dasgupta, Prokar; Ahmed, Kamran

2013-02-01

To analyse studies validating the effectiveness of robotic surgery simulators. The MEDLINE(®), EMBASE(®) and PsycINFO(®) databases were systematically searched until September 2011. References from retrieved articles were reviewed to broaden the search. The simulator name, training tasks, participant level, training duration and evaluation scoring were extracted from each study. We also extracted data on feasibility, validity, cost-effectiveness, reliability and educational impact. We identified 19 studies investigating simulation options in robotic surgery. There are five different robotic surgery simulation platforms available on the market. In all, 11 studies sought opinion and compared performance between two different groups; 'expert' and 'novice'. Experts ranged in experience from 21-2200 robotic cases. The novice groups consisted of participants with no prior experience on a robotic platform and were often medical students or junior doctors. The Mimic dV-Trainer(®), ProMIS(®), SimSurgery Educational Platform(®) (SEP) and Intuitive systems have shown face, content and construct validity. The Robotic Surgical SimulatorTM system has only been face and content validated. All of the simulators except SEP have shown educational impact. Feasibility and cost-effectiveness of simulation systems was not evaluated in any trial. Virtual reality simulators were shown to be effective training tools for junior trainees. Simulation training holds the greatest potential to be used as an adjunct to traditional training methods to equip the next generation of robotic surgeons with the skills required to operate safely. However, current simulation models have only been validated in small studies. There is no evidence to suggest one type of simulator provides more effective training than any other. More research is needed to validate simulated environments further and investigate the effectiveness of animal and cadaveric training in robotic surgery. © 2012 BJU International.

Isobaric yield ratio difference between the 140 A MeV 58Ni + 9Be and 64Ni +9Be reactions studied by the antisymmetric molecular dynamics model

NASA Astrophysics Data System (ADS)

Qiao, C. Y.; Wei, H. L.; Ma, C. W.; Zhang, Y. L.; Wang, S. S.

2015-07-01

Background: The isobaric yield ratio difference (IBD) method is found to be sensitive to the density difference of neutron-rich nucleus induced reaction around the Fermi energy. Purpose: An investigation is performed to study the IBD results in the transport model. Methods: The antisymmetric molecular dynamics (AMD) model plus the sequential decay model gemini are adopted to simulate the 140 A MeV 58 ,64Ni +9Be reactions. A relative small coalescence radius Rc= 2.5 fm is used for the phase space at t = 500 fm/c to form the hot fragment. Two limitations on the impact parameter (b 1 =0 -2 fm and b 2 =0 -9 fm) are used to study the effect of central collisions in IBD. Results: The isobaric yield ratios (IYRs) for the large-A fragments are found to be suppressed in the symmetric reaction. The IBD results for fragments with neutron excess I = 0 and 1 are obtained. A small difference is found in the IBDs with the b 1 and b 2 limitations in the AMD simulated reactions. The IBD with b 1 and b 2 are quite similar in the AMD + GEMINI simulated reactions. Conclusions: The IBDs for the I =0 and 1 chains are mainly determined by the central collisions, which reflects the nuclear density in the core region of the reaction system. The increasing part of the IBD distribution is found due to the difference between the densities in the peripheral collisions of the reactions. The sequential decay process influences the IBD results. The AMD + GEMINI simulation can better reproduce the experimental IBDs than the AMD simulation.

An Analysis of Chronic Personnel Shortages in the B-52 Radar Navigator Career Field

DTIC Science & Technology

1987-03-01

Weapon System Trainer - The new simulators for the B-52 located on some of the B-52 bases. Due to the complexity of the simulators, they have a small ...navigators crosstraining to these are lost to the B-52 career field. 21 ASTRA Every year a small number of radar navigators are chosen to attend one yerc at...this case, though, it turned up a small problem initially. The separation rates were obtained from Headquarters SAC (10), but did not include the number

The impact of reduced gastric acid secretion on dissolution of salts of weak bases in the fasted upper gastrointestinal lumen: Data in biorelevant media and in human aspirates.

PubMed

Litou, Chara; Vertzoni, Maria; Xu, Wei; Kesisoglou, Filippos; Reppas, Christos

2017-06-01

To propose media for simulating the intragastric environment under reduced gastric acid secretion in the fasted state at three levels of simulation of the gastric environment and evaluate their usefulness in evaluating the intragastric dissolution of salts of weak bases. To evaluate the importance of bicarbonate buffer in biorelevant in vitro dissolution testing when using Level II biorelevant media simulating the environment in the fasted upper small intestine, regardless of gastric acid secretions. Media for simulating the hypochlorhydric and achlorhydric conditions in stomach were proposed using phosphates, maleates and bicarbonates buffers. The impact of bicarbonates in Level II biorelevant media simulating the environment in upper small intestine was evaluated so that pH and bulk buffer capacity were maintained. Dissolution data were collected using two model compounds, pioglitazone hydrochloride and semifumarate cocrystal of Compound B, and the mini-paddle dissolution apparatus in biorelevant media and in human aspirates. Simulated gastric fluids proposed in this study were in line with pH, buffer capacity, pepsin content, total bile salt/lecithin content and osmolality of the fasted stomach under partial and under complete inhibition of gastric acid secretion. Fluids simulating the conditions under partial inhibition of acid secretion were useful in simulating concentrations of both model compounds in gastric aspirates. Bicarbonates in Level III biorelevant gastric media and in Level II biorelevant media simulating the composition in the upper intestinal lumen did not improve simulation of concentrations in human aspirates. Level III biorelevant media for simulating the intragastric environment under hypochlorhydric conditions were proposed and their usefulness in the evaluation of concentrations of two model salts of weak bases in gastric aspirates was shown. Level II biorelevant media for simulating the environment in upper intestinal lumen led to underestimation of concentrations in aspirates, even when bicarbonate buffer was used. Copyright © 2017 Elsevier B.V. All rights reserved.

Infrared dim and small target detecting and tracking method inspired by Human Visual System

NASA Astrophysics Data System (ADS)

Dong, Xiabin; Huang, Xinsheng; Zheng, Yongbin; Shen, Lurong; Bai, Shengjian

2014-01-01

Detecting and tracking dim and small target in infrared images and videos is one of the most important techniques in many computer vision applications, such as video surveillance and infrared imaging precise guidance. Recently, more and more algorithms based on Human Visual System (HVS) have been proposed to detect and track the infrared dim and small target. In general, HVS concerns at least three mechanisms including contrast mechanism, visual attention and eye movement. However, most of the existing algorithms simulate only a single one of the HVS mechanisms, resulting in many drawbacks of these algorithms. A novel method which combines the three mechanisms of HVS is proposed in this paper. First, a group of Difference of Gaussians (DOG) filters which simulate the contrast mechanism are used to filter the input image. Second, a visual attention, which is simulated by a Gaussian window, is added at a point near the target in order to further enhance the dim small target. This point is named as the attention point. Eventually, the Proportional-Integral-Derivative (PID) algorithm is first introduced to predict the attention point of the next frame of an image which simulates the eye movement of human being. Experimental results of infrared images with different types of backgrounds demonstrate the high efficiency and accuracy of the proposed method to detect and track the dim and small targets.

Rail height effects on safety performance of Midwest Guardrail System.

PubMed

Asadollahi Pajouh, Mojdeh; Julin, Ramen D; Stolle, Cody S; Reid, John D; Faller, Ronald K

2018-02-17

Guardrail heights play a crucial role in the way that errant vehicles interact with roadside barriers. Low rail heights increase the propensity of vehicle rollover and override, whereas excessively tall rails promote underride. Further, rail mounting heights and post embedment depths may be altered by variations in roadside terrain. An increased guardrail height may be desirable to accommodate construction tolerances, soil erosion, frost heave, and future roadway overlays. This study aimed to investigate and identify a maximum safe installation height for the Midwest Guardrail System that would be robust and remain crashworthy before and after pavement overlays. A research investigation was performed to evaluate the safety performance of increased mounting heights for the standard 787-mm (31-in.)-tall Midwest Guardrail System (MGS) through crash testing and computer simulation. Two full-scale crash tests with small passenger cars were performed on the MGS with top-rail mounting heights of 864 and 914 mm (34 and 36 in.). Test results were then used to calibrate computer simulation models. In the first test, a small car impacted the MGS with 864-mm (34-in.) rail height at 102 km/h (63.6 mph) and 25.0° and was successfully redirected. In the second test, another small car impacted the MGS with a 914-mm (36-in.) rail height at 103 km/h (64.1 mph) and 25.6° and was successful. Both system heights satisfied the Manual for Assessing Safety Hardware (MASH) Test Level 3 (TL-3) evaluation criteria. Test results were then used to calibrate computer simulation models. A mounting height of 36 in. was determined to be the maximum guardrail height that would safely contain and redirect small car vehicles. Simulations confirmed that taller guardrail heights (i.e., 37 in.) would likely result in small car underride. In addition, simulation results indicated that passenger vehicle models were successfully contained by the 34- and 36-in.-tall MGS installed on approach slopes as steep as 6:1. A mounting height of 914 mm (36 in.) was determined to be the maximum guardrail height that would safely contain and redirect 1100C vehicles and not allow underride or excessive vehicle snag on support posts. Recommendations were also provided regarding the safety performance of the MGS with increased height.

Autonomous Visual Tracking of Stationary Targets Using Small Unmanned Aerial Vehicles

DTIC Science & Technology

2004-06-01

59 Figure 43. Commanded and Actual Yaw Rates during Simulation ..................................60 Figure 44. Setup for Hardware In Loop Simulation...System with AVDS Figure 44. Setup for Hardware In Loop Simulation with AVDS and PerceptiVU 2. Test Conditions Simulations were conducted for the

Vibronic coupling simulations for linear and nonlinear optical processes: Simulation results

NASA Astrophysics Data System (ADS)

Silverstein, Daniel W.; Jensen, Lasse

2012-02-01

A vibronic coupling model based on time-dependent wavepacket approach is applied to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering, on a series of small molecules. Simulations employing both the long-range corrected approach in density functional theory and coupled cluster are compared and also examined based on available experimental data. Although many of the small molecules are prone to anharmonicity in their potential energy surfaces, the harmonic approach performs adequately. A detailed discussion of the non-Condon effects is illustrated by the molecules presented in this work. Linear and nonlinear Raman scattering simulations allow for the quantification of interference between the Franck-Condon and Herzberg-Teller terms for different molecules.

Validation of a small-animal PET simulation using GAMOS: a GEANT4-based framework

NASA Astrophysics Data System (ADS)

Cañadas, M.; Arce, P.; Rato Mendes, P.

2011-01-01

Monte Carlo-based modelling is a powerful tool to help in the design and optimization of positron emission tomography (PET) systems. The performance of these systems depends on several parameters, such as detector physical characteristics, shielding or electronics, whose effects can be studied on the basis of realistic simulated data. The aim of this paper is to validate a comprehensive study of the Raytest ClearPET small-animal PET scanner using a new Monte Carlo simulation platform which has been developed at CIEMAT (Madrid, Spain), called GAMOS (GEANT4-based Architecture for Medicine-Oriented Simulations). This toolkit, based on the GEANT4 code, was originally designed to cover multiple applications in the field of medical physics from radiotherapy to nuclear medicine, but has since been applied by some of its users in other fields of physics, such as neutron shielding, space physics, high energy physics, etc. Our simulation model includes the relevant characteristics of the ClearPET system, namely, the double layer of scintillator crystals in phoswich configuration, the rotating gantry, the presence of intrinsic radioactivity in the crystals or the storage of single events for an off-line coincidence sorting. Simulated results are contrasted with experimental acquisitions including studies of spatial resolution, sensitivity, scatter fraction and count rates in accordance with the National Electrical Manufacturers Association (NEMA) NU 4-2008 protocol. Spatial resolution results showed a discrepancy between simulated and measured values equal to 8.4% (with a maximum FWHM difference over all measurement directions of 0.5 mm). Sensitivity results differ less than 1% for a 250-750 keV energy window. Simulated and measured count rates agree well within a wide range of activities, including under electronic saturation of the system (the measured peak of total coincidences, for the mouse-sized phantom, was 250.8 kcps reached at 0.95 MBq mL-1 and the simulated peak was 247.1 kcps at 0.87 MBq mL-1). Agreement better than 3% was obtained in the scatter fraction comparison study. We also measured and simulated a mini-Derenzo phantom obtaining images with similar quality using iterative reconstruction methods. We concluded that the overall performance of the simulation showed good agreement with the measured results and validates the GAMOS package for PET applications. Furthermore, its ease of use and flexibility recommends it as an excellent tool to optimize design features or image reconstruction techniques.

Study of homogeneity and inhomogeneity phantom in CUDA EGS for small field dosimetry

NASA Astrophysics Data System (ADS)

Yani, Sitti; Rhani, Mohamad Fahdillah; Haryanto, Freddy; Arif, Idam

2017-02-01

CUDA EGS was CUDA implementation to simulate transport photon in a material based on Monte Carlo algorithm for X-ray imaging. The objective of this study was to investigate the effect of inhomogeneities in inhomogeneity phantom for small field dosimetry (1×1, 2×2, 3×3, 4×4 and 5×5 cm2). Two phantoms, homogeneity and inhomogeneity phantom were used. The interaction in homogeneity and inhomogeneity phantom was dominated by Compton interaction and multiple scattering. The CUDA EGS can represent the inhomogeneity effect in small field dosimetry by combining the grayscale curve between homogeneity and inhomogeneity phantom. The grayscale curve in inhomogeneity phantom is not asymmetric because of the existence of different material in phantom.

Validation of a Monte Carlo simulation of the Inveon PET scanner using GATE

NASA Astrophysics Data System (ADS)

Lu, Lijun; Zhang, Houjin; Bian, Zhaoying; Ma, Jianhua; Feng, Qiangjin; Chen, Wufan

2016-08-01

The purpose of this study is to validate the application of GATE (Geant4 Application for Tomographic Emission) Monte Carlo simulation toolkit in order to model the performance characteristics of Siemens Inveon small animal PET system. The simulation results were validated against experimental/published data in accordance with the NEMA NU-4 2008 protocol for standardized evaluation of spatial resolution, sensitivity, scatter fraction (SF) and noise equivalent counting rate (NECR) of a preclinical PET system. An agreement of less than 18% was obtained between the radial, tangential and axial spatial resolutions of the simulated and experimental results. The simulated peak NECR of mouse-size phantom agreed with the experimental result, while for the rat-size phantom simulated value was higher than experimental result. The simulated and experimental SFs of mouse- and rat- size phantom both reached an agreement of less than 2%. It has been shown the feasibility of our GATE model to accurately simulate, within certain limits, all major performance characteristics of Inveon PET system.

Simulating Science

ERIC Educational Resources Information Center

Markowitz, Dina; Holt, Susan

2011-01-01

Students use manipulative models and small-scale simulations that promote learning of complex biological concepts. The authors have developed inexpensive wet-lab simulations and manipulative models for "Diagnosing Diabetes," "A Kidney Problem?" and "A Medical Mystery." (Contains 5 figures and 3 online resources.)

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

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

Schnell, Sondre K.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720; Department of Chemistry, Faculty of Natural Science and Technology, Norwegian University of Science and Technology, 4791 Trondheim

2014-10-14

We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with conventional simulation techniques, as well as for a simple model that mimics a chemical reaction. The method considers small subsystems inside a large reservoir (i.e., the simulation box), and uses the construction of Hill to compute properties in the thermodynamic limit from small-scale fluctuations. Results obtainedmore » with the new method are in excellent agreement with those from previous methods. Especially for modeling chemical reactions, our method can be a valuable tool for determining reaction enthalpies directly from a single MD simulation.« less

Pilot-Induced Oscillation Prediction With Three Levels of Simulation Motion Displacement

NASA Technical Reports Server (NTRS)

Schroeder, Jeffery A.; Chung, William W. Y.; Tran, Duc T.; Laforce, Soren; Bengford, Norman J.

2001-01-01

Simulator motion platform characteristics were examined to determine if the amount of motion affects pilot-induced oscillation (PIO) prediction. Five test pilots evaluated how susceptible 18 different sets of pitch dynamics were to PIOs with three different levels of simulation motion platform displacement: large, small, and none. The pitch dynamics were those of a previous in-flight experiment, some of which elicited PIOs These in-flight results served as truth data for the simulation. As such, the in-flight experiment was replicated as much as possible. Objective and subjective data were collected and analyzed With large motion, PIO and handling qualities ratings matched the flight data more closely than did small motion or no motion. Also, regardless of the aircraft dynamics, large motion increased pilot confidence in assigning handling qualifies ratings, reduced safety pilot trips, and lowered touchdown velocities. While both large and small motion provided a pitch rate cue of high fidelity, only large motion presented the pilot with a high fidelity vertical acceleration cue.

Dual effects of pedestrian density on emergency evacuation

NASA Astrophysics Data System (ADS)

Ma, Yi; Lee, Eric Wai Ming; Yuen, Richard Kwok Kit

2017-02-01

This paper investigates the effect of the pedestrian density in building on the evacuation dynamic with simulation method. In the simulations, both the visibility in building and the exit limit of building are taken into account. The simulation results show that the effect of the pedestrian density in building on the evacuation dynamics is dual. On the one hand, when the visibility in building is very large, the increased pedestrian density plays a negative effect. On the other hand, when the visibility in building is very small, the increased pedestrian density can play a positive effect. The simulation results also show that when both the exit width and visibility are very small, the varying of evacuation time with regard to the pedestrian density is non-monotonous and presents a U-shaped tendency. That is, in this case, too large or too small pedestrian density in building is disadvantageous to the evacuation process. Our findings provide a new insight about the effect of the pedestrian density in building on the evacuation dynamic.

New Logic Circuit with DC Parametric Excitation

NASA Astrophysics Data System (ADS)

Sugahara, Masanori; Kaneda, Hisayoshi

1982-12-01

It is shown that dc parametric excitation is possible in a circuit named JUDO, which is composed of two resistively-connected Josephson junctions. Simulation study proves that the circuit has large gain and properties suitable for the construction of small, high-speed logic circuits.

Constructing International Relations Simulations: Examining the Pedagogy of IR Simulations through a Constructivist Learning Theory Lens

ERIC Educational Resources Information Center

Asal, Victor; Kratoville, Jayson

2013-01-01

Simulations are being used more and more in political science generally and in international relations specifically. While there is a growing body of literature describing different simulations and a small amount of literature that empirically tests the impact of simulations, scholars have written very little linking the pedagogic theory behind…

Spatial and spectral simulation of LANDSAT images of agricultural areas

NASA Technical Reports Server (NTRS)

Pont, W. F., Jr. (Principal Investigator)

1982-01-01

A LANDSAT scene simulation capability was developed to study the effects of small fields and misregistration on LANDSAT-based crop proportion estimation procedures. The simulation employs a pattern of ground polygons each with a crop ID, planting date, and scale factor. Historical greenness/brightness crop development profiles generate the mean signal values for each polygon. Historical within-field covariances add texture to pixels in each polygon. The planting dates and scale factors create between-field/within-crop variation. Between field and crop variation is achieved by the above and crop profile differences. The LANDSAT point spread function is used to add correlation between nearby pixels. The next effect of the point spread function is to blur the image. Mixed pixels and misregistration are also simulated.

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.

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential.

PubMed

Chen, Wenduo; Zhu, Youliang; Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

2016-01-01

Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures.

GPU-Accelerated Molecular Dynamics Simulation to Study Liquid Crystal Phase Transition Using Coarse-Grained Gay-Berne Anisotropic Potential

PubMed Central

Cui, Fengchao; Liu, Lunyang; Sun, Zhaoyan; Chen, Jizhong; Li, Yunqi

2016-01-01

Gay-Berne (GB) potential is regarded as an accurate model in the simulation of anisotropic particles, especially for liquid crystal (LC) mesogens. However, its computational complexity leads to an extremely time-consuming process for large systems. Here, we developed a GPU-accelerated molecular dynamics (MD) simulation with coarse-grained GB potential implemented in GALAMOST package to investigate the LC phase transitions for mesogens in small molecules, main-chain or side-chain polymers. For identical mesogens in three different molecules, on cooling from fully isotropic melts, the small molecules form a single-domain smectic-B phase, while the main-chain LC polymers prefer a single-domain nematic phase as a result of connective restraints in neighboring mesogens. The phase transition of side-chain LC polymers undergoes a two-step process: nucleation of nematic islands and formation of multi-domain nematic texture. The particular behavior originates in the fact that the rotational orientation of the mesogenes is hindered by the polymer backbones. Both the global distribution and the local orientation of mesogens are critical for the phase transition of anisotropic particles. Furthermore, compared with the MD simulation in LAMMPS, our GPU-accelerated code is about 4 times faster than the GPU version of LAMMPS and at least 200 times faster than the CPU version of LAMMPS. This study clearly shows that GPU-accelerated MD simulation with GB potential in GALAMOST can efficiently handle systems with anisotropic particles and interactions, and accurately explore phase differences originated from molecular structures. PMID:26986851

Jamestown II: Building a New World.

ERIC Educational Resources Information Center

Sanchez, Tony

This simulation uses a science fiction setting to capture the unparalled adventure, danger, and uncertainty of the colonization period in United States history. The simulation can be done in small groups or individually, and value judgments affect the outcome of the simulation. The premise of the simulation is that due to overpopulation,…

A study of remote sensing as applied to regional and small watersheds. Volume 2: Supporting technical details. [using computerized simulation models

NASA Technical Reports Server (NTRS)

1974-01-01

The Stanford Watershed Model, the Kentucky Watershed Model and OPSET program, and the NASA-IBM system for simulation and analysis of watersheds are described in terms of their applications to the study of remote sensing of water resources. Specific calibration processes and input and output parameters that are instrumental in the simulations are explained for the following kinds of data: (1) hourly precipitation data; (2) daily discharge data; (3) flood hydrographs; (4) temperature and evaporation data; and (5) snowmelt data arrays. The Sensitivity Analysis Task, which provides a method for evaluation of any of the separate simulation runs in the form of performance indices, is also reported. The method is defined and a summary of results is given which indicates the values obtained in the simulation runs performed for Town Creek, Alabama; Alamosa Creek, Colorado; and Pearl River, Louisiana. The results are shown in tabular and plot graph form. For Vol. 1, see N74-27813.

Simulation studies of vestibular macular afferent-discharge patterns using a new, quasi-3-D finite volume method

NASA Technical Reports Server (NTRS)

Ross, M. D.; Linton, S. W.; Parnas, B. R.

2000-01-01

A quasi-three-dimensional finite-volume numerical simulator was developed to study passive voltage spread in vestibular macular afferents. The method, borrowed from computational fluid dynamics, discretizes events transpiring in small volumes over time. The afferent simulated had three calyces with processes. The number of processes and synapses, and direction and timing of synapse activation, were varied. Simultaneous synapse activation resulted in shortest latency, while directional activation (proximal to distal and distal to proximal) yielded most regular discharges. Color-coded visualizations showed that the simulator discretized events and demonstrated that discharge produced a distal spread of voltage from the spike initiator into the ending. The simulations indicate that directional input, morphology, and timing of synapse activation can affect discharge properties, as must also distal spread of voltage from the spike initiator. The finite volume method has generality and can be applied to more complex neurons to explore discrete synaptic effects in four dimensions.

Contact stiffness considerations when simulating tyre/road noise

NASA Astrophysics Data System (ADS)

Winroth, Julia; Kropp, Wolfgang; Hoever, Carsten; Höstmad, Patrik

2017-11-01

Tyre/road simulation tools that can capture tyre vibrations, rolling resistance and noise generation are useful for understanding the complex processes that are involved and thereby promoting further development and optimisation. The most detailed tyre/road contact models use a spatial discretisation of the contact and assume an interfacial stiffness to account for the small-scale roughness within the elements. This interfacial stiffness has been found to have a significant impact on the simulated noise emissions but no thorough investigations of this sensitivity have been conducted. Three mechanisms are thought to be involved: The horn effect, the modal composition of the vibrational field of the tyre and the contact forces exciting the tyre vibrations. This study used a numerical tyre/road noise simulation tool based on physical relations to investigate these aspects. The model includes a detailed time-domain contact model with linear or non-linear contact springs that accounts for the effect of local tread deformation on smaller length scales. Results confirm that an increase in contact spring stiffness causes a significant increase of the simulated tyre/road noise. This is primarily caused by a corresponding increase in the contact forces, resulting in larger vibrational amplitudes. The horn effect and the modal composition are relatively unaffected and have minor effects on the radiated noise. A more detailed non-linear contact spring formulation with lower stiffness at small indentations results in a reduced high-frequency content in the contact forces and the simulated noise.

On the concept of material strength and first simulations of asteroid disruption with explicit formation of spinning aggregates in the gravity regime

NASA Astrophysics Data System (ADS)

Michel, P.; Richardson, D. C.

2007-08-01

During their evolutions, the small bodies of our Solar System are affected by several mechanisms which can modify their properties. While dynamical mechanisms are at the origin of their orbital variations, there are other mechanisms which can change their shape, spin, and even their size when their strength threshold is reached, resulting in their disruption. Such mechanisms have been identified and studied, both by analytical and numerical tools. The main mechanisms that can result in the disruption of a small body are collisional events, tidal perturbations, and spin-ups. However, the efficiency of these mechanisms depends on the strength of the material constituing the small body, which also plays a role in its possible equilibrium shape. We will present several important aspects of material strength that are believed to be adapted to Solar System small bodies and briefly review the most recent studies of the different mechanisms that can be at the origin of the disruption of these bodies. In particular, we have recently made a major improvement in the simulations of asteroid disruption by computing explicitly the formation of aggregates during the gravitational reaccumulation of small fragments, allowing us to obtain information on their spin, the number of boulders composing them or lying on their surface, and their shape.We will present the first and preliminary results of this process taking as examples some asteroid families that we reproduced successfully with our previous simulations (Michel et al. 2001, 2002, 2003, 2004a,b), and their possible implications on the properties of asteroids generated by a disruption. Such information can for instance be compared with data provided by the Japanese space mission Hayabusa of the asteroid Itokawa, a body now understood to be a fragment of a larger parent body. It is also clear that future space missions to small bodies devoted to precise in-situ analysis and sample return will allow us to improve our understanding on the physical properties of these objects, and to check whether our theoretical and numerical works are valid. References Michel P., BenzW., Tanga P., Richardson D.C. 2001. Collisions and gravitational reaccumulation: forming asteroid families and satellites. Science 294 1696-1700 (+cover of the journal). Michel P., Benz W., Tanga P., Richardson D.C. 2002. Formation of asteroid families by catastrophic disruption: simulations with fragmentation and gravitational reaccumulation. Icarus 160, 10-23. Michel P., Benz W., Richardson D.C. 2003. Fragmented parent bodies as the origin of asteroid families. Nature 421, 608-611 (+cover of the journal). Michel P., BenzW., Richardson D.C. 2004a. Disruption of pre-shattered parent bodies. Icarus 168, 420-432. Michel P., Benz W., Richardson D.C. 2004b. Catastrophic disruptions and family formation: a review of numerical simulations including both fragmentation and gravitational reaccumulations. Planet. Space. Sci. 52, 1109-1117.

SPH/N-body simulations of small (D = 10 km) monolithic asteroidal breakups and improved parametric relations for Monte-Carlo collisional models

NASA Astrophysics Data System (ADS)

Ševecek, Pavel; Broz, Miroslav; Nesvorny, David; Durda, Daniel D.; Asphaug, Erik; Walsh, Kevin J.; Richardson, Derek C.

2016-10-01

Detailed models of asteroid collisions can yield important constrains for the evolution of the Main Asteroid Belt, but the respective parameter space is large and often unexplored. We thus performed a new set of simulations of asteroidal breakups, i.e. fragmentations of intact targets, subsequent gravitational reaccumulation and formation of small asteroid families, focusing on parent bodies with diameters D = 10 km.Simulations were performed with a smoothed-particle hydrodynamics (SPH) code (Benz & Asphaug 1994), combined with an efficient N-body integrator (Richardson et al. 2000). We assumed a number of projectile sizes, impact velocities and impact angles. The rheology used in the physical model does not include friction nor crushing; this allows for a direct comparison to results of Durda et al. (2007). Resulting size-frequency distributions are significantly different from scaled-down simulations with D = 100 km monolithic targets, although they may be even more different for pre-shattered targets.We derive new parametric relations describing fragment distributions, suitable for Monte-Carlo collisional models. We also characterize velocity fields and angular distributions of fragments, which can be used as initial conditions in N-body simulations of small asteroid families. Finally, we discuss various uncertainties related to SPH simulations.

Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes.

PubMed

Araujo, Gabriela C; Silva, Ricardo H T; Scott, Luis P B; Araujo, Alexandre S; Souza, Fatima P; de Oliveira, Ronaldo Junio

2016-12-01

The human respiratory syncytial virus (hRSV) is the major cause of lower respiratory tract infection in children and elderly people worldwide. Its genome encodes 11 proteins including SH protein, whose functions are not well known. Studies show that SH protein increases RSV virulence degree and permeability to small compounds, suggesting it is involved in the formation of ion channels. The knowledge of SH structure and function is fundamental for a better understanding of its infection mechanism. The aim of this study was to model, characterize, and analyze the structural behavior of SH protein in the phospholipids bilayer environment. Molecular modeling of SH pentameric structure was performed, followed by traditional molecular dynamics (MD) simulations of the protein immersed in the lipid bilayer. Molecular dynamics with excited normal modes (MDeNM) was applied in the resulting system in order to investigate long time scale pore dynamics. MD simulations support that SH protein is stable in its pentameric form. Simulations also showed the presence of water molecules within the bilayer by density distribution, thus confirming that SH protein is a viroporin. This water transport was also observed in MDeNM studies with histidine residues of five chains (His22 and His51), playing a key role in pore permeability. The combination of traditional MD and MDeNM was a very efficient protocol to investigate functional conformational changes of transmembrane proteins that act as molecular channels. This protocol can support future investigations of drug candidates by acting on SH protein to inhibit viral infection. Graphical Abstract The ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domainᅟ.

Miniature Microwave Applicator for Murine Bladder Hyperthermia Studies

PubMed Central

Salahi, Sara; Maccarini, Paolo F.; Rodrigues, Dario B.; Etienne, Wiguins; Landon, Chelsea D.; Inman, Brant A.; Dewhirst, Mark W.; Stauffer, Paul R.

2012-01-01

Purpose Novel combinations of heat with chemotherapeutic agents are often studied in murine tumor models. Currently, no device exists to selectively heat small tumors at depth in mice. In this project, we modelled, built and tested a miniature microwave heat applicator, the physical dimensions of which can be scaled to adjust the volume and depth of heating to focus on the tumor volume. Of particular interest is a device that can selectively heat murine bladder. Materials and Methods Using Avizo® segmentation software, we created a numerical mouse model based on micro-MRI scan data. The model was imported into HFSS™ simulation software and parametric studies were performed to optimize the dimensions of a water-loaded circular waveguide for selective power deposition inside a 0.15ml bladder. A working prototype was constructed operating at 2.45GHz. Heating performance was characterized by mapping fiber-optic temperature sensors along catheters inserted at depths of 0-1mm (subcutaneous), 2-3mm (vaginal), and 4-5mm (rectal) below the abdominal wall, with the mid-depth catheter adjacent to the bladder. Core temperature was monitored orally. Results Thermal measurements confirm the simulations which demonstrate that this applicator can provide local heating at depth in small animals. Measured temperatures in murine pelvis show well-localized bladder heating to 42-43°C while maintaining normothermic skin and core temperatures. Conclusions Simulation techniques facilitate the design optimization of microwave antennas for use in pre-clinical applications such as localized tumor heating in small animals. Laboratory measurements demonstrate the effectiveness of a new miniature water-coupled microwave applicator for localized heating of murine bladder. PMID:22690856

Analytical Study on Multi-Tier 5G Heterogeneous Small Cell Networks: Coverage Performance and Energy Efficiency.

PubMed

Xiao, Zhu; Liu, Hongjing; Havyarimana, Vincent; Li, Tong; Wang, Dong

2016-11-04

In this paper, we investigate the coverage performance and energy efficiency of multi-tier heterogeneous cellular networks (HetNets) which are composed of macrocells and different types of small cells, i.e., picocells and femtocells. By virtue of stochastic geometry tools, we model the multi-tier HetNets based on a Poisson point process (PPP) and analyze the Signal to Interference Ratio (SIR) via studying the cumulative interference from pico-tier and femto-tier. We then derive the analytical expressions of coverage probabilities in order to evaluate coverage performance in different tiers and investigate how it varies with the small cells' deployment density. By taking the fairness and user experience into consideration, we propose a disjoint channel allocation scheme and derive the system channel throughput for various tiers. Further, we formulate the energy efficiency optimization problem for multi-tier HetNets in terms of throughput performance and resource allocation fairness. To solve this problem, we devise a linear programming based approach to obtain the available area of the feasible solutions. System-level simulations demonstrate that the small cells' deployment density has a significant effect on the coverage performance and energy efficiency. Simulation results also reveal that there exits an optimal small cell base station (SBS) density ratio between pico-tier and femto-tier which can be applied to maximize the energy efficiency and at the same time enhance the system performance. Our findings provide guidance for the design of multi-tier HetNets for improving the coverage performance as well as the energy efficiency.

Analytical Study on Multi-Tier 5G Heterogeneous Small Cell Networks: Coverage Performance and Energy Efficiency

PubMed Central

Xiao, Zhu; Liu, Hongjing; Havyarimana, Vincent; Li, Tong; Wang, Dong

2016-01-01

In this paper, we investigate the coverage performance and energy efficiency of multi-tier heterogeneous cellular networks (HetNets) which are composed of macrocells and different types of small cells, i.e., picocells and femtocells. By virtue of stochastic geometry tools, we model the multi-tier HetNets based on a Poisson point process (PPP) and analyze the Signal to Interference Ratio (SIR) via studying the cumulative interference from pico-tier and femto-tier. We then derive the analytical expressions of coverage probabilities in order to evaluate coverage performance in different tiers and investigate how it varies with the small cells’ deployment density. By taking the fairness and user experience into consideration, we propose a disjoint channel allocation scheme and derive the system channel throughput for various tiers. Further, we formulate the energy efficiency optimization problem for multi-tier HetNets in terms of throughput performance and resource allocation fairness. To solve this problem, we devise a linear programming based approach to obtain the available area of the feasible solutions. System-level simulations demonstrate that the small cells’ deployment density has a significant effect on the coverage performance and energy efficiency. Simulation results also reveal that there exits an optimal small cell base station (SBS) density ratio between pico-tier and femto-tier which can be applied to maximize the energy efficiency and at the same time enhance the system performance. Our findings provide guidance for the design of multi-tier HetNets for improving the coverage performance as well as the energy efficiency. PMID:27827917

ENERGY COSTS OF IAQ CONTROL THROUGH INCREASED VENTILATION IN A SMALL OFFICE IN A WARM, HUMID CLIMATE: PARAMETRIC ANALYSIS USING THE DOE-2 COMPUTER MODEL

EPA Science Inventory

The report gives results of a series of computer runs using the DOE-2.1E building energy model, simulating a small office in a hot, humid climate (Miami). These simulations assessed the energy and relative humidity (RH) penalties when the outdoor air (OA) ventilation rate is inc...

Resonant scattering experiments with radioactive nuclear beams - Recent results and future plans

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

Teranishi, T.; Sakaguchi, S.; Uesaka, T.

2013-04-19

Resonant scattering with low-energy radioactive nuclear beams of E < 5 MeV/u have been studied at CRIB of CNS and at RIPS of RIKEN. As an extension to the present experimental technique, we will install an advanced polarized proton target for resonant scattering experiments. A Monte-Carlo simulation was performed to study the feasibility of future experiments with the polarized target. In the Monte-Carlo simulation, excitation functions and analyzing powers were calculated using a newly developed R-matrix calculation code. A project of a small-scale radioactive beam facility at Kyushu University is also briefly described.

RPC PET: Status and perspectives

NASA Astrophysics Data System (ADS)

Couceiro, M.; Blanco, A.; Ferreira, Nuno C.; Ferreira Marques, R.; Fonte, P.; Lopes, L.

2007-10-01

The status of the resistive plate chamber (RPC)-PET technology for small animals is briefly reviewed and its sensitivity performance for human PET studied through Monte-Carlo simulations. The cost-effectiveness of these detectors and their very good timing characteristics open the possibility to build affordable Time of Flight (TOF)-PET systems with very large fields of view. Simulations suggest that the sensitivity of such systems for human whole-body screening, under reasonable assumptions, may exceed the present crystal-based PET technology by a factor up to 20.

Excess electron localization in solvated DNA bases.

PubMed

Smyth, Maeve; Kohanoff, Jorge

2011-06-10

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

Excess Electron Localization in Solvated DNA Bases

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

Smyth, Maeve; Kohanoff, Jorge

2011-06-10

We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.

Novel Small Molecules Disabling the IL-6/IL-6R/GP130 Heterohexamer Complex

DTIC Science & Technology

2012-10-01

fluctuations over 20 ns MD simulation. The HFI unit of MDL-A showed instability in the gp130 D1-domain binding pocket, whereas the hydrophobic tail...compound containing only an HFI unit was not capable of inhibiting gp130 homodimerization. Our MDLs MD simulation studies showed consistent results...chain attached to the HFI unit which is designed to take advantage of interactions with the “additional” subpockets surrounding the MDL-A binding site

Computer Simulation of the Elastic Properties of Titanium Alloys for Medical Applications

NASA Astrophysics Data System (ADS)

Estevez, Elsa Paz; Burganova, R. M.; Lysogorskii, Yu. V.

2016-09-01

Results of a computer simulation of the elastic properties of α+β- and β-titanium alloys, used for medical purposes, within the framework of the molecular-dynamics method are presented. It is shown that β-titanium alloys are best suited for the use as bone implants because of their small moduli of elasticity. The advisability of the use of the molecular-dynamics method for the study of the elastic properties of titanium alloys, serving as bone implants, is demonstrated.

Pushing down the low-mass halo concentration frontier with the Lomonosov cosmological simulations

NASA Astrophysics Data System (ADS)

Pilipenko, Sergey V.; Sánchez-Conde, Miguel A.; Prada, Francisco; Yepes, Gustavo

2017-12-01

We introduce the Lomonosov suite of high-resolution N-body cosmological simulations covering a full box of size 32 h-1 Mpc with low-mass resolution particles (2 × 107 h-1 M⊙) and three zoom-in simulations of overdense, underdense and mean density regions at much higher particle resolution (4 × 104 h-1 M⊙). The main purpose of this simulation suite is to extend the concentration-mass relation of dark matter haloes down to masses below those typically available in large cosmological simulations. The three different density regions available at higher resolution provide a better understanding of the effect of the local environment on halo concentration, known to be potentially important for small simulation boxes and small halo masses. Yet, we find the correction to be small in comparison with the scatter of halo concentrations. We conclude that zoom simulations, despite their limited representativity of the volume of the Universe, can be effectively used for the measurement of halo concentrations at least at the halo masses probed by our simulations. In any case, after a precise characterization of this effect, we develop a robust technique to extrapolate the concentration values found in zoom simulations to larger volumes with greater accuracy. Altogether, Lomonosov provides a measure of the concentration-mass relation in the halo mass range 107-1010 h-1 M⊙ with superb halo statistics. This work represents a first important step to measure halo concentrations at intermediate, yet vastly unexplored halo mass scales, down to the smallest ones. All Lomonosov data and files are public for community's use.

Uptake and withdrawal of droplets from carbon nanotubes.

PubMed

Schebarchov, D; Hendy, S C

2011-01-01

We give an account of recent studies of droplet uptake and withdrawal from carbon nanotubes using simple theoretical arguments and molecular dynamics simulations. Firstly, the thermodynamics of droplet uptake and release is considered and tested via simulation. We show that the Laplace pressure acting on a droplet assists capillary uptake, allowing sufficiently small non-wetting droplets to be absorbed. We then demonstrate how the uptake and release of droplets of non-wetting fluids can be exploited for the use of carbon nanotubes as nanopipettes. Finally, we extend the Lucas-Washburn model to deal with the dynamics of droplet capillary uptake, and again test this by comparison with molecular dynamics simulations.

Uptake and withdrawal of droplets from carbon nanotubes

NASA Astrophysics Data System (ADS)

Schebarchov, D.; Hendy, S. C.

2011-01-01

We give an account of recent studies of droplet uptake and withdrawal from carbon nanotubes using simple theoretical arguments and molecular dynamics simulations. Firstly, the thermodynamics of droplet uptake and release is considered and tested via simulation. We show that the Laplace pressure acting on a droplet assists capillary uptake, allowing sufficiently small non-wetting droplets to be absorbed. We then demonstrate how the uptake and release of droplets of non-wetting fluids can be exploited for the use of carbon nanotubes as nanopipettes. Finally, we extend the Lucas-Washburn model to deal with the dynamics of droplet capillary uptake, and again test this by comparison with molecular dynamics simulations.

Low Gravity Freefall Facilities

NASA Technical Reports Server (NTRS)

1981-01-01

Composite of Marshall Space Flight Center's Low-Gravity Free Fall Facilities.These facilities include a 100-meter drop tower and a 100-meter drop tube. The drop tower simulates in-flight microgravity conditions for up to 4.2 seconds for containerless processing experiments, immiscible fluids and materials research, pre-flight hardware design test and flight experiment simulation. The drop tube simulates in-flight microgravity conditions for up to 4.6 seconds and is used extensively for ground-based microgravity convection research in which extremely small samples are studied. The facility can provide deep undercooling for containerless processing experiments that require materials to remain in a liquid phase when cooled below the normal solidification temperature.

Microgravity

NASA Image and Video Library

1981-03-30

Composite of Marshall Space Flight Center's Low-Gravity Free Fall Facilities.These facilities include a 100-meter drop tower and a 100-meter drop tube. The drop tower simulates in-flight microgravity conditions for up to 4.2 seconds for containerless processing experiments, immiscible fluids and materials research, pre-flight hardware design test and flight experiment simulation. The drop tube simulates in-flight microgravity conditions for up to 4.6 seconds and is used extensively for ground-based microgravity convection research in which extremely small samples are studied. The facility can provide deep undercooling for containerless processing experiments that require materials to remain in a liquid phase when cooled below the normal solidification temperature.

Micromagnetic simulation study of a disordered model for one-dimensional granular perovskite manganite oxide nanostructures

NASA Astrophysics Data System (ADS)

Longone, P.; Romá, F.

2018-06-01

Chemical techniques are an efficient method to synthesize one-dimensional perovskite manganite oxide nanostructures with a granular morphology, that is, formed by arrays of monodomain magnetic nanoparticles. Integrating the stochastic Landau-Lifshitz-Gilbert equation, we simulate the dynamics of a simple disordered model for such materials that only takes into account the morphological characteristics of their nanograins. We show that it is possible to describe reasonably well experimental hysteresis loops reported in the literature for single La0.67Ca0.33MnO3 nanotubes and powders of these nanostructures, simulating small systems consisting of only 100 nanoparticles.

Computer simulations of transport through membranes: passive diffusion, pores, channels and transporters.

PubMed

Tieleman, D Peter

2006-10-01

A key function of biological membranes is to provide mechanisms for the controlled transport of ions, nutrients, metabolites, peptides and proteins between a cell and its environment. We are using computer simulations to study several processes involved in transport. In model membranes, the distribution of small molecules can be accurately calculated; we are making progress towards understanding the factors that determine the partitioning behaviour in the inhomogeneous lipid environment, with implications for drug distribution, membrane protein folding and the energetics of voltage gating. Lipid bilayers can be simulated at a scale that is sufficiently large to study significant defects, such as those caused by electroporation. Computer simulations of complex membrane proteins, such as potassium channels and ATP-binding cassette (ABC) transporters, can give detailed information about the atomistic dynamics that form the basis of ion transport, selectivity, conformational change and the molecular mechanism of ATP-driven transport. This is illustrated in the present review with recent simulation studies of the voltage-gated potassium channel KvAP and the ABC transporter BtuCD.

Molecular dynamics modeling and simulation of void growth in two dimensions

NASA Astrophysics Data System (ADS)

Chang, H.-J.; Segurado, J.; Rodríguez de la Fuente, O.; Pabón, B. M.; LLorca, J.

2013-10-01

The mechanisms of growth of a circular void by plastic deformation were studied by means of molecular dynamics in two dimensions (2D). While previous molecular dynamics (MD) simulations in three dimensions (3D) have been limited to small voids (up to ≈10 nm in radius), this strategy allows us to study the behavior of voids of up to 100 nm in radius. MD simulations showed that plastic deformation was triggered by the nucleation of dislocations at the atomic steps of the void surface in the whole range of void sizes studied. The yield stress, defined as stress necessary to nucleate stable dislocations, decreased with temperature, but the void growth rate was not very sensitive to this parameter. Simulations under uniaxial tension, uniaxial deformation and biaxial deformation showed that the void growth rate increased very rapidly with multiaxiality but it did not depend on the initial void radius. These results were compared with previous 3D MD and 2D dislocation dynamics simulations to establish a map of mechanisms and size effects for plastic void growth in crystalline solids.

Computational Acoustic Beamforming for Noise Source Identification for Small Wind Turbines

PubMed Central

Lien, Fue-Sang

2017-01-01

This paper develops a computational acoustic beamforming (CAB) methodology for identification of sources of small wind turbine noise. This methodology is validated using the case of the NACA 0012 airfoil trailing edge noise. For this validation case, the predicted acoustic maps were in excellent conformance with the results of the measurements obtained from the acoustic beamforming experiment. Following this validation study, the CAB methodology was applied to the identification of noise sources generated by a commercial small wind turbine. The simulated acoustic maps revealed that the blade tower interaction and the wind turbine nacelle were the two primary mechanisms for sound generation for this small wind turbine at frequencies between 100 and 630 Hz. PMID:28378012

Experimental and Computational Study of Ductile Fracture in Small Punch Tests

PubMed Central

Bargmann, Swantje; Hähner, Peter

2017-01-01

A unified experimental-computational study on ductile fracture initiation and propagation during small punch testing is presented. Tests are carried out at room temperature with unnotched disks of different thicknesses where large-scale yielding prevails. In thinner specimens, the fracture occurs with severe necking under membrane tension, whereas for thicker ones a through thickness shearing mode prevails changing the crack orientation relative to the loading direction. Computational studies involve finite element simulations using a shear modified Gurson-Tvergaard-Needleman porous plasticity model with an integral-type nonlocal formulation. The predicted punch load-displacement curves and deformed profiles are in good agreement with the experimental results. PMID:29039748

Experimental and Computational Study of Ductile Fracture in Small Punch Tests.

PubMed

Gülçimen Çakan, Betül; Soyarslan, Celal; Bargmann, Swantje; Hähner, Peter

2017-10-17

A unified experimental-computational study on ductile fracture initiation and propagation during small punch testing is presented. Tests are carried out at room temperature with unnotched disks of different thicknesses where large-scale yielding prevails. In thinner specimens, the fracture occurs with severe necking under membrane tension, whereas for thicker ones a through thickness shearing mode prevails changing the crack orientation relative to the loading direction. Computational studies involve finite element simulations using a shear modified Gurson-Tvergaard-Needleman porous plasticity model with an integral-type nonlocal formulation. The predicted punch load-displacement curves and deformed profiles are in good agreement with the experimental results.

Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

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

Lai, Chao-Jen, E-mail: cjlai3711@gmail.com; Zhong, Yuncheng; Yi, Ying

2015-06-15

Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimatemore » average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm{sup 2} field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical measurements were 0.97 ± 0.03 and 1.10 ± 0.13, respectively, indicating that the accuracy of the Monte Carlo simulation was adequate. The normalized AGD with VOI field scans was substantially reduced by a factor of about 2 over the VOI region and by a factor of 18 over the entire breast for both 25% and 50% VGF simulated breasts compared with the normalized AGD with full field scans. The normalized AGD for the VOI breast CT technique can be kept the same as or lower than that for a full field scan with the exposure level for the VOI field scan increased by a factor of as much as 12. Conclusions: The authors’ Monte Carlo estimates of normalized AGDs for the VOI breast CT technique show that this technique can be used to markedly increase the dose to the breast and thus the visibility of the VOI region without increasing the dose to the breast. The results of this investigation should be helpful for those interested in using VOI breast CT technique to image small calcifications with dose concern.« less

Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

PubMed Central

Lai, Chao-Jen; Zhong, Yuncheng; Yi, Ying; Wang, Tianpeng; Shaw, Chris C.

2015-01-01

Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimate average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm2 field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical measurements were 0.97 ± 0.03 and 1.10 ± 0.13, respectively, indicating that the accuracy of the Monte Carlo simulation was adequate. The normalized AGD with VOI field scans was substantially reduced by a factor of about 2 over the VOI region and by a factor of 18 over the entire breast for both 25% and 50% VGF simulated breasts compared with the normalized AGD with full field scans. The normalized AGD for the VOI breast CT technique can be kept the same as or lower than that for a full field scan with the exposure level for the VOI field scan increased by a factor of as much as 12. Conclusions: The authors’ Monte Carlo estimates of normalized AGDs for the VOI breast CT technique show that this technique can be used to markedly increase the dose to the breast and thus the visibility of the VOI region without increasing the dose to the breast. The results of this investigation should be helpful for those interested in using VOI breast CT technique to image small calcifications with dose concern. PMID:26127058

Changes in Seasonal and Extreme Hydrologic Conditions of the Georgia Basin/Puget Sound in an Ensemble Regional Climate Simulation for the Mid-Century

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

Leung, Lai R.; Qian, Yun

This study examines an ensemble of climate change projections simulated by a global climate model (GCM) and downscaled with a region climate model (RCM) to 40 km spatial resolution for the western North America. One control and three ensemble future climate simulations were produced by the GCM following a business as usual scenario for greenhouse gases and aerosols emissions from 1995 to 2100. The RCM was used to downscale the GCM control simulation (1995-2015) and each ensemble future GCM climate (2040-2060) simulation. Analyses of the regional climate simulations for the Georgia Basin/Puget Sound showed a warming of 1.5-2oC and statisticallymore » insignificant changes in precipitation by the mid-century. Climate change has large impacts on snowpack (about 50% reduction) but relatively smaller impacts on the total runoff for the basin as a whole. However, climate change can strongly affect small watersheds such as those located in the transient snow zone, causing a higher likelihood of winter flooding as a higher percentage of precipitation falls in the form of rain rather than snow, and reduced streamflow in early summer. In addition, there are large changes in the monthly total runoff above the upper 1% threshold (or flood volume) from October through May, and the December flood volume of the future climate is 60% above the maximum monthly flood volume of the control climate. Uncertainty of the climate change projections, as characterized by the spread among the ensemble future climate simulations, is relatively small for the basin mean snowpack and runoff, but increases in smaller watersheds, especially in the transient snow zone, and associated with extreme events. This emphasizes the importance of characterizing uncertainty through ensemble simulations.« less

Development of computational small animal models and their applications in preclinical imaging and therapy research

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

Xie, Tianwu; Zaidi, Habib, E-mail: habib.zaidi@hcuge.ch; Geneva Neuroscience Center, Geneva University, Geneva CH-1205

The development of multimodality preclinical imaging techniques and the rapid growth of realistic computer simulation tools have promoted the construction and application of computational laboratory animal models in preclinical research. Since the early 1990s, over 120 realistic computational animal models have been reported in the literature and used as surrogates to characterize the anatomy of actual animals for the simulation of preclinical studies involving the use of bioluminescence tomography, fluorescence molecular tomography, positron emission tomography, single-photon emission computed tomography, microcomputed tomography, magnetic resonance imaging, and optical imaging. Other applications include electromagnetic field simulation, ionizing and nonionizing radiation dosimetry, and themore » development and evaluation of new methodologies for multimodality image coregistration, segmentation, and reconstruction of small animal images. This paper provides a comprehensive review of the history and fundamental technologies used for the development of computational small animal models with a particular focus on their application in preclinical imaging as well as nonionizing and ionizing radiation dosimetry calculations. An overview of the overall process involved in the design of these models, including the fundamental elements used for the construction of different types of computational models, the identification of original anatomical data, the simulation tools used for solving various computational problems, and the applications of computational animal models in preclinical research. The authors also analyze the characteristics of categories of computational models (stylized, voxel-based, and boundary representation) and discuss the technical challenges faced at the present time as well as research needs in the future.« less

Impact of dietary fiber coatings on behavior of protein-stabilized lipid droplets under simulated gastrointestinal conditions.

PubMed

Tokle, Tanushree; Lesmes, Uri; Decker, Eric Andrew; McClements, David Julian

2012-01-01

Multilayer emulsions containing lipid droplets coated by lactoferrin (LF) - anionic polysaccharide layers have improved resistance to environmental stresses (such as pH, salt, and temperature), but their behavior within the gastrointestinal tract (GIT) is currently unknown. The objective of this research was therefore to monitor changes in the physicochemical properties and digestibility of these systems under simulated GIT conditions. Primary emulsions (5% corn oil, 0.5% LF) were prepared using a high-pressure homogenizer. Secondary emulsions (5% corn oil, 0.5% LF, 0.5% polysaccharide) were prepared by incorporating alginate, low methoxyl pectin (LMP) or high methoxyl pectin (HMP) into primary emulsions. Emulsions were then subjected to simulated gastric fluid (SGF) and simulated intestinal fluid (SIF) conditions in sequence. LF, LF-LMP and LF-HMP emulsions were stable to droplet aggregation in the stomach but aggregated in the small intestine, whereas LF-alginate emulsions aggregated in both the stomach and small intestine. The presence of a dietary fiber coating around the initial lipid droplets had little influence on the total extent of lipid digestion in SIF, but LF-alginate emulsions had a slower initial digestion rate than the other emulsions. These results suggest that the dietary fiber coatings may become detached in the small intestine, or that they were permeable to digestive enzymes. Pepsin was found to have little influence on the physical stability or digestibility of the emulsions. The knowledge obtained from this study is important for the design of delivery systems for encapsulation and release of lipophilic bioactive ingredients.

Logistic regression trees for initial selection of interesting loci in case-control studies

PubMed Central

Nickolov, Radoslav Z; Milanov, Valentin B

2007-01-01

Modern genetic epidemiology faces the challenge of dealing with hundreds of thousands of genetic markers. The selection of a small initial subset of interesting markers for further investigation can greatly facilitate genetic studies. In this contribution we suggest the use of a logistic regression tree algorithm known as logistic tree with unbiased selection. Using the simulated data provided for Genetic Analysis Workshop 15, we show how this algorithm, with incorporation of multifactor dimensionality reduction method, can reduce an initial large pool of markers to a small set that includes the interesting markers with high probability. PMID:18466557

Nonlinear effects of locally heterogeneous hydraulic conductivity fields on regional stream-aquifer exchanges

NASA Astrophysics Data System (ADS)

Zhu, J.; Winter, C. L.; Wang, Z.

2015-11-01

Computational experiments are performed to evaluate the effects of locally heterogeneous conductivity fields on regional exchanges of water between stream and aquifer systems in the Middle Heihe River basin (MHRB) of northwestern China. The effects are found to be nonlinear in the sense that simulated discharges from aquifers to streams are systematically lower than discharges produced by a base model parameterized with relatively coarse effective conductivity. A similar, but weaker, effect is observed for stream leakage. The study is organized around three hypotheses: (H1) small-scale spatial variations of conductivity significantly affect regional exchanges of water between streams and aquifers in river basins, (H2) aggregating small-scale heterogeneities into regional effective parameters systematically biases estimates of stream-aquifer exchanges, and (H3) the biases result from slow paths in groundwater flow that emerge due to small-scale heterogeneities. The hypotheses are evaluated by comparing stream-aquifer fluxes produced by the base model to fluxes simulated using realizations of the MHRB characterized by local (grid-scale) heterogeneity. Levels of local heterogeneity are manipulated as control variables by adjusting coefficients of variation. All models are implemented using the MODFLOW (Modular Three-dimensional Finite-difference Groundwater Flow Model) simulation environment, and the PEST (parameter estimation) tool is used to calibrate effective conductivities defined over 16 zones within the MHRB. The effective parameters are also used as expected values to develop lognormally distributed conductivity (K) fields on local grid scales. Stream-aquifer exchanges are simulated with K fields at both scales and then compared. Results show that the effects of small-scale heterogeneities significantly influence exchanges with simulations based on local-scale heterogeneities always producing discharges that are less than those produced by the base model. Although aquifer heterogeneities are uncorrelated at local scales, they appear to induce coherent slow paths in groundwater fluxes that in turn reduce aquifer-stream exchanges. Since surface water-groundwater exchanges are critical hydrologic processes in basin-scale water budgets, these results also have implications for water resources management.

Quantitative investigation of a novel small field of view hybrid gamma camera (HGC) capability for sentinel lymph node detection

PubMed Central

Lees, John E; Bugby, Sarah L; Jambi, Layal K; Perkins, Alan C

2016-01-01

Objective: The hybrid gamma camera (HGC) has been developed to enhance the localization of radiopharmaceutical uptake in targeted tissues during surgical procedures such as sentinel lymph node (SLN) biopsy. To assess the capability of the HGC, a lymph node contrast (LNC) phantom was constructed to simulate medical scenarios of varying radioactivity concentrations and SLN size. Methods: The phantom was constructed using two clear acrylic glass plates. The SLNs were simulated by circular wells of diameters ranging from 10 to 2.5 mm (16 wells in total) in 1 plate. The second plate contains four larger rectangular wells to simulate tissue background activity surrounding the SLNs. The activity used to simulate each SLN ranged between 4 and 0.025 MBq. The activity concentration ratio between the background and the activity injected in the SLNs was 1 : 10. The LNC phantom was placed at different depths of scattering material ranging between 5 and 40 mm. The collimator-to-source distance was 120 mm. Image acquisition times ranged from 60 to 240 s. Results: Contrast-to-noise ratio analysis and full-width-at-half-maximum (FWHM) measurements of the simulated SLNs were carried out for the images obtained. Over the range of activities used, the HGC detected between 87.5 and 100% of the SLNs through 20 mm of scattering material and 75–93.75% of the SLNs through 40 mm of scattering material. The FWHM of the detected SLNs ranged between 11.93 and 14.70 mm. Conclusion: The HGC is capable of detecting low accumulation of activity in small SLNs, indicating its usefulness as an intraoperative imaging system during surgical SLN procedures. Advances in knowledge: This study investigates the capability of a novel small-field-of-view (SFOV) HGC to detect low activity uptake in small SLNs. The phantom and procedure described are inexpensive and could be easily replicated and applied to any SFOV camera, to provide a comparison between systems with clinically relevant results. PMID:27537079

Particle Acceleration and Magnetic Field Generation in Electron-Positron Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, K.-L.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.

2004-01-01

Shock acceleration is an ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., Buneman, Weibel and other two-stream instabilities) created in collisionless shocks are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic electron-positron jet front propagating into an ambient electron-positron plasma with and without initial magnetic fields. We find small differences in the results for no ambient and modest ambient magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates jet and ambient particles both perpendicular and parallel to the jet propagation direction. The non-linear fluctuation amplitudes of densities, currents, electric, and magnetic fields in the electron-positron shock are larger than those found in the electron-ion shock studied in a previous paper at the comparable simulation time. This comes from the fact that both electrons and positrons contribute to generation of the Weibel instability. Additionally, we have performed simulations with different electron skin depths. We find that growth times scale inversely with the plasma frequency, and the sizes of structures created by the Weibel instability scale proportional to the electron skin depth. This is the expected result and indicates that the simulations have sufficient grid resolution. While some Fermi acceleration may occur at the jet front, the majority of electron and positron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying nonuniform: small-scale magnetic fields which contribute to the electron's (positron's) transverse deflection behind the jet head. This small scale magnetic field structure is appropriate to the generation of jitter radiation from deflected electrons (positrons) as opposed to synchrotron radiation. The jitter radiation has different properties than synchrotron radiation calculated assuming a a uniform magnetic field. The jitter radiation resulting from small scale magnetic field structures may be important for understanding the complex time structure and spectral evolution observed in gamma-ray bursts or other astrophysical sources containing relativistic jets and relativistic collisionless shocks.

Particle Acceleration and Magnetic Field Generation in Electron-Positron Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, K.-I.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G. J.

2005-01-01

Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., Buneman, Weibel, and other two-stream instabilities) created in collisionless shocks are responsible for particle (electron, positron, and ion) acceleration. Using a three-dimensional relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic electron-positron jet front propagating into an ambient electron-positron plasma with and without initial magnetic fields. We find small differences in the results for no ambient and modest ambient magnetic fields. New simulations show that the Weibel instability created in the collisionless shock front accelerates jet and ambient particles both perpendicular and parallel to the jet propagation direction. Furthermore, the nonlinear fluctuation amplitudes of densities, currents, and electric and magnetic fields in the electron-positron shock are larger than those found in the electron-ion shock studied in a previous paper at a comparable simulation time. This comes from the fact that both electrons and positrons contribute to generation of the Weibel instability. In addition, we have performed simulations with different electron skin depths. We find that growth times scale inversely with the plasma frequency, and the sizes of structures created by tine Weibel instability scale proportionally to the electron skin depth. This is the expected result and indicates that the simulations have sufficient grid resolution. While some Fermi acceleration may occur at the jet front, the majority of electron and positron acceleration takes place behind the jet front and cannot be characterized as Fermi acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying nonuniform, small-scale magnetic fields, which contribute to the electron s (positron s) transverse deflection behind the jet head. This small- scale magnetic field structure is appropriate to the generation of "jitter" radiation from deflected electrons (positrons) as opposed to synchrotron radiation. The jitter radiation has different properties than synchrotron radiation calculated assuming a uniform magnetic field. The jitter radiation resulting from small-scale magnetic field structures may be important for understanding the complex time structure and spectral evolution observed in gamma-ray bursts or other astrophysical sources containing relativistic jets and relativistic collisionless shocks.

Ventilation through a small-bore catheter: optimizing expiratory ventilation assistance.

PubMed

Hamaekers, A E W; Borg, P A J; Götz, T; Enk, D

2011-03-01

Emergency ventilation through a small-bore transtracheal catheter can be lifesaving in a 'cannot intubate, cannot ventilate' situation. Ejectors, capable of creating suction by the Bernoulli principle, have been proposed to facilitate expiration through small-bore catheters. In this bench study, we compared a novel, purpose-built ventilation ejector (DE 5) with a previously proposed, modified industrial ejector (SBP 07). The generated insufflation pressures, suction pressures in static and dynamic situations, and also suction capacities and entrainment ratios of the SBP 07 and the DE 5 were determined. The DE 5 was also tested in a lung simulator with a simulated complete upper airway obstruction. Inspiratory and expiratory times through a transtracheal catheter were measured at various flow rates and achievable minute volumes were calculated. In a static situation, the SBP 07 showed a more negative pressure build-up compared with the DE 5. However, in a dynamic situation, the DE 5 generated a more negative pressure, resulting in a higher suction capacity. Employment of the DE 5 at a flow rate of 18 litre min(-1) allowed a minute volume through the transtracheal catheter of up to 8.27 litre min(-1) at a compliance of 100 ml cm H(2)O(-1). The efficiency of the DE 5 depended on the flow rate of the driving gas and the compliance of the lung simulator. In laboratory tests, the DE 5 is an optimized ventilation ejector suitable for applying expiratory ventilation assistance. Further research may confirm the clinical applicability as a portable emergency ventilator for use with small-bore catheters.

Biomechanical evaluation of one-piece and two-piece small-diameter dental implants: In-vitro experimental and three-dimensional finite element analyses.

PubMed

Wu, Aaron Yu-Jen; Hsu, Jui-Ting; Chee, Winston; Lin, Yun-Te; Fuh, Lih-Jyh; Huang, Heng-Li

2016-09-01

Small-diameter dental implants are associated with a higher risk of implant failure. This study used both three-dimensional finite-element (FE) simulations and in-vitro experimental tests to analyze the stresses and strains in both the implant and the surrounding bone when using one-piece (NobelDirect) and two-piece (NobelReplace) small-diameter implants, with the aim of understanding the underlying biomechanical mechanisms. Six experimental artificial jawbone models and two FE models were prepared for one-piece and two-piece 3.5-mm diameter implants. Rosette strain gauges were used for in-vitro tests, with peak values of the principal bone strain recorded with a data acquisition system. Implant stability as quantified by Periotest values (PTV) were also recorded for both types of implants. Experimental data were analyzed statistically using Wilcoxon's rank-sum test. In FE simulations, the peak value and distribution of von-Mises stresses in the implant and bone were selected for evaluation. In in-vitro tests, the peak bone strain was 42% lower for two-piece implants than for one-piece implants. The PTV was slightly lower for one-piece implants (PTV = -6) than for two-piece implants (PTV = -5). In FE simulations, the stresses in the bone and implant were about 23% higher and 12% lower, respectively, for one-piece implants than those for two-piece implants. Due to the higher peri-implant bone stresses and strains, one-piece implants (NobelDirect) might be not suitable for use as small-diameter implants. Copyright © 2016. Published by Elsevier B.V.

A study of ignition and simulation circuits for arcjet thrusters, part 1. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Stuart, Thomas A.; King, Roger J.; Altenburger, Gene P.

1991-01-01

A 1 kW electronic load was programmed to simulate the nonlinear i-v (volt-ampere) characteristics of an arcjet, both ignited and unignited. The simulator was tested and found to closely resemble an arcjet both for large transients and small perturbances up to about 40 kHz. No attempt was made to simulate the ignition process itself. The dynamic behavior of the arcjet (and the simulator) was shown to differ significantly from that of a resistor bank. Previous research led to the design and construction of a 1 kW arcjet power supply. A high voltage ignition circuit was added to this hardware, and tests on a 1 kW arcjet were performed at NASA-Lewis. All tests were successful and no ignition failures were observed. Circuit documentation and test results are included.

Differential die-away instrument: Report on comparison of fuel assembly experiments and simulations

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

Goodsell, Alison Victoria; Henzl, Vladimir; Swinhoe, Martyn Thomas

2015-01-14

Experimental results of the assay of mock-up (fresh) fuel with the differential die-away (DDA) instrument were compared to the Monte Carlo N-Particle eXtended (MCNPX) simulation results. Most principal experimental observables, the die-away time and the in tegral of the DDA signal in several time domains, have been found in good agreement with the MCNPX simulation results. The remaining discrepancies between the simulation and experimental results are likely due to small differences between the actual experimental setup and the simulated geometry, including uncertainty in the DT neutron generator yield. Within this report we also present a sensitivity study of the DDAmore » instrument which is a complex and sensitive system and demonstrate to what degree it can be impacted by geometry, material composition, and electronics performance.« less

Atomic-level characterization of the structural dynamics of proteins.

PubMed

Shaw, David E; Maragakis, Paul; Lindorff-Larsen, Kresten; Piana, Stefano; Dror, Ron O; Eastwood, Michael P; Bank, Joseph A; Jumper, John M; Salmon, John K; Shan, Yibing; Wriggers, Willy

2010-10-15

Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic level of detail, but they have been limited to time scales shorter than those of many biologically critical conformational changes. We examined two fundamental processes in protein dynamics--protein folding and conformational change within the folded state--by means of extremely long all-atom MD simulations conducted on a special-purpose machine. Equilibrium simulations of a WW protein domain captured multiple folding and unfolding events that consistently follow a well-defined folding pathway; separate simulations of the protein's constituent substructures shed light on possible determinants of this pathway. A 1-millisecond simulation of the folded protein BPTI reveals a small number of structurally distinct conformational states whose reversible interconversion is slower than local relaxations within those states by a factor of more than 1000.

Initial Study of an Effective Fast-Time Simulation Platform for Unmanned Aircraft System Traffic Management

NASA Technical Reports Server (NTRS)

Xue, Min; Rios, Joseph

2017-01-01

Small Unmanned Aerial Vehicles (sUAVs), typically 55 lbs and below, are envisioned to play a major role in surveilling critical assets, collecting important information, and delivering goods. Large scale small UAV operations are expected to happen in low altitude airspace in the near future. Many static and dynamic constraints exist in low altitude airspace because of manned aircraft or helicopter activities, various wind conditions, restricted airspace, terrain and man-made buildings, and conflict-avoidance among sUAVs. High sensitivity and high maneuverability are unique characteristics of sUAVs that bring challenges to effective system evaluations and mandate such a simulation platform different from existing simulations that were built for manned air traffic system and large unmanned fixed aircraft. NASA's Unmanned aircraft system Traffic Management (UTM) research initiative focuses on enabling safe and efficient sUAV operations in the future. In order to help define requirements and policies for a safe and efficient UTM system to accommodate a large amount of sUAV operations, it is necessary to develop a fast-time simulation platform that can effectively evaluate requirements, policies, and concepts in a close-to-reality environment. This work analyzed the impacts of some key factors including aforementioned sUAV's characteristics and demonstrated the importance of these factors in a successful UTM fast-time simulation platform.

An Energy-Dispersive X-Ray Fluorescence Spectrometry and Monte Carlo simulation study of Iron-Age Nuragic small bronzes ("Navicelle") from Sardinia, Italy

NASA Astrophysics Data System (ADS)

Schiavon, Nick; de Palmas, Anna; Bulla, Claudio; Piga, Giampaolo; Brunetti, Antonio

2016-09-01

A spectrometric protocol combining Energy Dispersive X-Ray Fluorescence Spectrometry with Monte Carlo simulations of experimental spectra using the XRMC code package has been applied for the first time to characterize the elemental composition of a series of famous Iron Age small scale archaeological bronze replicas of ships (known as the ;Navicelle;) from the Nuragic civilization in Sardinia, Italy. The proposed protocol is a useful, nondestructive and fast analytical tool for Cultural Heritage sample. In Monte Carlo simulations, each sample was modeled as a multilayered object composed by two or three layers depending on the sample: when all present, the three layers are the original bronze substrate, the surface corrosion patina and an outermost protective layer (Paraloid) applied during past restorations. Monte Carlo simulations were able to account for the presence of the patina/corrosion layer as well as the presence of the Paraloid protective layer. It also accounted for the roughness effect commonly found at the surface of corroded metal archaeological artifacts. In this respect, the Monte Carlo simulation approach adopted here was, to the best of our knowledge, unique and enabled to determine the bronze alloy composition together with the thickness of the surface layers without the need for previously removing the surface patinas, a process potentially threatening preservation of precious archaeological/artistic artifacts for future generations.

Design and fabrication of micro-hotplates made on a polyimide foil: electrothermal simulation and characterization to achieve power consumption in the low mW range

NASA Astrophysics Data System (ADS)

Courbat, J.; Canonica, M.; Teyssieux, D.; Briand, D.; de Rooij, N. F.

2011-01-01

The design of ultra-low power micro-hotplates on a polyimide (PI) substrate supported by thermal simulations and characterization is presented. By establishing a method for the thermal simulation of very small scale heating elements, the goal of this study was to decrease the power consumption of PI micro-hotplates to a few milliwatts to make them suitable for very low power applications. To this end, the mean heat transfer coefficients in air of the devices were extracted by finite element analysis combined with very precise thermographic measurements. A simulation model was implemented for these hotplates to investigate both the influence of their downscaling and the bulk micromachining of the polyimide substrate to lower their power consumptions. Simulations were in very good agreement with the experimental results. The main parameters influencing significantly the power consumption at such dimensions were identified and guidelines were defined allowing the design of very small (15 × 15 µm) and ultra-low power heating elements (6 mW at 300 °C). These very low power heating structures enable the realization of flexible sensors, such as gas, flow or wind sensors, for applications in autonomous wireless sensors networks or RFID applications and make them compatible with large-scale production on foil such as roll-to-roll or printing processes.

Initial Study of An Effective Fast-Time Simulation Platform for Unmanned Aircraft System Traffic Management

NASA Technical Reports Server (NTRS)

Xue, Min; Rios, Joseph

2017-01-01

Small Unmanned Aerial Vehicles (sUAVs), typically 55 lbs and below, are envisioned to play a major role in surveilling critical assets, collecting important information, and delivering goods. Large scale small UAV operations are expected to happen in low altitude airspace in the near future. Many static and dynamic constraints exist in low altitude airspace because of manned aircraft or helicopter activities, various wind conditions, restricted airspace, terrain and man-made buildings, and conflict-avoidance among sUAVs. High sensitivity and high maneuverability are unique characteristics of sUAVs that bring challenges to effective system evaluations and mandate such a simulation platform different from existing simulations that were built for manned air traffic system and large unmanned fixed aircraft. NASA's Unmanned aircraft system Traffic Management (UTM) research initiative focuses on enabling safe and efficient sUAV operations in the future. In order to help define requirements and policies for a safe and efficient UTM system to accommodate a large amount of sUAV operations, it is necessary to develop a fast-time simulation platform that can effectively evaluate requirements, policies, and concepts in a close-to-reality environment. This work analyzed the impacts of some key factors including aforementioned sUAV's characteristics and demonstrated the importance of these factors in a successful UTM fast-time simulation platform.

Simulating Matrix Crack and Delamination Interaction in a Clamped Tapered Beam

NASA Technical Reports Server (NTRS)

De Carvalho, N. V.; Seshadri, B. R.; Ratcliffe, J. G.; Mabson, G. E.; Deobald, L. R.

2017-01-01

Blind predictions were conducted to validate a discrete crack methodology based on the Floating Node Method to simulate matrix-crack/delamination interaction. The main novel aspects of the approach are: (1) the implementation of the floating node method via an 'extended interface element' to represent delaminations, matrix-cracks and their interaction, (2) application of directional cohesive elements to infer overall delamination direction, and (3) use of delamination direction and stress state at the delamination front to determine migration onset. Overall, good agreement was obtained between simulations and experiments. However, the validation exercise revealed the strong dependence of the simulation of matrix-crack/delamination interaction on the strength data (in this case transverse interlaminar strength, YT) used within the cohesive zone approach applied in this work. This strength value, YT, is itself dependent on the test geometry from which the strength measurement is taken. Thus, choosing an appropriate strength value becomes an ad-hoc step. As a consequence, further work is needed to adequately characterize and assess the accuracy and adequacy of cohesive zone approaches to model small crack growth and crack onset. Additionally, often when simulating damage progression with cohesive zone elements, the strength is lowered while keeping the fracture toughness constant to enable the use of coarser meshes. Results from the present study suggest that this approach is not recommended for any problem involving crack initiation, small crack growth or multiple crack interaction.

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.

A simulation tool to study high-frequency chest compression energy transfer mechanisms and waveforms for pulmonary disease applications.

PubMed

O'Clock, George D; Lee, Yong Wan; Lee, Jongwon; Warwick, Warren J

2010-07-01

High-frequency chest compression (HFCC) can be used as a therapeutic intervention to assist in the transport and clearance of mucus and enhance water secretion for cystic fibrosis patients. An HFCC pump-vest and half chest-lung simulation, with 23 lung generations, has been developed using inertance, compliance, viscous friction relationships, and Newton's second law. The simulation has proven to be useful in studying the effects of parameter variations and nonlinear effects on HFCC system performance and pulmonary system response. The simulation also reveals HFCC waveform structure and intensity changes in various segments of the pulmonary system. The HFCC system simulation results agree with measurements, indicating that the HFCC energy transport mechanism involves a mechanically induced pulsation or vibration waveform with average velocities in the lung that are dependent upon small air displacements over large areas associated with the vest-chest interface. In combination with information from lung physiology, autopsies and a variety of other lung modeling efforts, the results of the simulation can reveal a number of therapeutic implications.

An Apparatus for Varying Effective Dihedral in Flight with Application to a Study of Tolerable Dihedral on a Conventional Fighter Airplane

NASA Technical Reports Server (NTRS)

Kauffman, William M; Liddell, Charles J , Jr; Smith, Allan; Van Dyke, Rudolph D , Jr

1949-01-01

An apparatus for varying effective dihedral in flight by means of servo actuation of the ailerons in response to sideslip angle is described. The results of brief flight tests of the apparatus on a conventional fighter airplane are presented and discussed. The apparatus is shown to have satisfactory simulated a wide range of effective dihedral under static and dynamic conditions. The effects of a small amount of servo lag are shown to be measurable when the apparatus is simulating small negative values of dihedral. However, these effects were not considered by the pilots to give the airplane an artificial feel. The results of an investigation employing the apparatus to determine the tolerable (safe for normal fighter operation) range of effective dihedral on the test airplane are presented.

Inference for binomial probability based on dependent Bernoulli random variables with applications to meta-analysis and group level studies.

PubMed

Bakbergenuly, Ilyas; Kulinskaya, Elena; Morgenthaler, Stephan

2016-07-01

We study bias arising as a result of nonlinear transformations of random variables in random or mixed effects models and its effect on inference in group-level studies or in meta-analysis. The findings are illustrated on the example of overdispersed binomial distributions, where we demonstrate considerable biases arising from standard log-odds and arcsine transformations of the estimated probability p̂, both for single-group studies and in combining results from several groups or studies in meta-analysis. Our simulations confirm that these biases are linear in ρ, for small values of ρ, the intracluster correlation coefficient. These biases do not depend on the sample sizes or the number of studies K in a meta-analysis and result in abysmal coverage of the combined effect for large K. We also propose bias-correction for the arcsine transformation. Our simulations demonstrate that this bias-correction works well for small values of the intraclass correlation. The methods are applied to two examples of meta-analyses of prevalence. © 2016 The Authors. Biometrical Journal Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Small signal analysis of four-wave mixing in InAs/GaAs quantum-dot semiconductor optical amplifiers

NASA Astrophysics Data System (ADS)

Ma, Shaozhen; Chen, Zhe; Dutta, Niloy K.

2009-02-01

A model to study four-wave mixing (FWM) wavelength conversion in InAs-GaAs quantum-dot semiconductor optical amplifier is proposed. Rate equations involving two QD states are solved to simulate the carrier density modulation in the system, results show that the existence of QD excited state contributes to the ultra fast recover time for single pulse response by serving as a carrier reservoir for the QD ground state, its speed limitations are also studied. Nondegenerate four-wave mixing process with small intensity modulation probe signal injected is simulated using this model, a set of coupled wave equations describing the evolution of all frequency components in the active region of QD-SOA are derived and solved numerically. Results show that better FWM conversion efficiency can be obtained compared with the regular bulk SOA, and the four-wave mixing bandwidth can exceed 1.5 THz when the detuning between pump and probe lights is 0.5 nm.

Spatial Direct Numerical Simulation of Boundary-Layer Transition Mechanisms: Validation of PSE Theory

NASA Technical Reports Server (NTRS)

Joslin, R. D.; Streett, C. L.; Chang, C.-L.

1991-01-01

A study of instabilities in incompressible boundary-layer flow on a flat plate is conducted by spatial direct numerical simulation (DNS) of the Navier-Stokes equations. Here, the DNS results are used to critically evaluate the results obtained using parabolized stability equations (PSE) theory and to study mechanisms associated with breakdown from laminar to turbulent flow. Three test cases are considered: two-dimensional Tollmien-Schlichting wave propagation, subharmonic instability breakdown, and oblique-wave break-down. The instability modes predicted by PSE theory are in good quantitative agreement with the DNS results, except a small discrepancy is evident in the mean-flow distortion component of the 2-D test problem. This discrepancy is attributed to far-field boundary- condition differences. Both DNS and PSE theory results show several modal discrepancies when compared with the experiments of subharmonic breakdown. Computations that allow for a small adverse pressure gradient in the basic flow and a variation of the disturbance frequency result in better agreement with the experiments.

Resonant line transfer in a fog: using Lyman-alpha to probe tiny structures in atomic gas

NASA Astrophysics Data System (ADS)

Gronke, Max; Dijkstra, Mark; McCourt, Michael; Peng Oh, S.

2017-11-01

Motivated by observational and theoretical work that suggest very small-scale (≲ 1 pc) structure in the circumgalactic medium of galaxies and in other environments, we study Lyman-α (Lyα) radiative transfer in an extremely clumpy medium with many clouds of neutral gas along the line of sight. While previous studies have typically considered radiative transfer through sightlines intercepting ≲ 10 clumps, we explored the limit of a very large number of clumps per sightline (up to fc 1000). Our main finding is that, for covering factors greater than some critical threshold, a multiphase medium behaves similarly to a homogeneous medium in terms of the emergent Lyα spectrum. The value of this threshold depends on both the clump column density and the movement of the clumps. We estimated this threshold analytically and compare our findings to radiative transfer simulations with a range of covering factors, clump column densities, radii, and motions. Our results suggest that (I) the success in fitting observed Lyα spectra using homogeneous "shell models" (and the corresponding failure of multiphase models) hints at the presence of very small-scale structure in neutral gas, which is in agreement within a number of other observations; and (II) the recurrent problems of reproducing realistic line profiles from hydrodynamical simulations may be due to their inability to resolve small-scale structure, which causes simulations to underestimate the effective covering factor of neutral gas clouds. The movie associated to Fig. B.2 is available at http://www.aanda.org

Structural and mechanical properties of cardiolipin lipid bilayers determined using neutron spin echo, small angle neutron and X-ray scattering, and molecular dynamics simulations

DOE PAGES

Pan, Jianjun; Cheng, Xiaolin; Sharp, Melissa; ...

2014-10-29

We report that the detailed structural and mechanical properties of a tetraoleoyl cardiolipin (TOCL) bilayer were determined using neutron spin echo (NSE) spectroscopy, small angle neutron and X-ray scattering (SANS and SAXS, respectively), and molecular dynamics (MD) simulations. We used MD simulations to develop a scattering density profile (SDP) model, which was then utilized to jointly refine SANS and SAXS data. In addition to commonly reported lipid bilayer structural parameters, component distributions were obtained, including the volume probability, electron density and neutron scattering length density.

Simulating cut-to-length harvesting operations in Appalachian hardwoods

Treesearch

Jingxin Wang; Chris B. LeDoux; Yaoxiang Li

2005-01-01

Cut-to-length (CTL) harvesting systems involving small and large harvesters and a forwarder were simulated using a modular computer simulation model. The two harvesters simulated were a modified John Deere 988 tracked excavator with a single grip sawhead and a Timbco T425 based excavator with a single grip sawhead. The forwarder used in the simulations was a Valmet 524...

[Effects of marijuana and amphetamine (and its derivatives on driving performance based on the driving simulator studies].

PubMed

Drabek, Marcin; Andysz, Aleksandra

2011-01-01

This article presents the results of the driving simulator studies of the effects of marijuana and amphetamines on driving performance. The majority of these studies have been focused on identifying the impact of the tested substances on cognitive and psychomotor functions. Most of the findings on marijuana reveal its modest effect on driving ability that increases with the increasing frequency of its use and when used in conjuction with other drugs and alcohol. Similarly, small doses of amphetamines can cause a positive stimulating effect, improving certain cognitive functions, such as vigilance, but it decreases when they are overused and combined with alcohol. The results of the research on drivers' behavior under the influence of amphetamines also indicate deficits in their cognitive functions and tendency to recklessness on the road. The authors also discuss strong and weak points of simulation studies of the effects of psychoactive substances on the driving ability. An attempt was also made to clarify certain ambiguities, which occur in this field of research. A central role of the ethical and methodological limitations of simulation studies were discussed as well.

Simulation studies for surfaces and materials strength

NASA Technical Reports Server (NTRS)

Halicioglu, T.

1986-01-01

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Origins of the rings of Uranus and Neptune. I - Statistics of satellite disruptions

NASA Technical Reports Server (NTRS)

Colwell, Joshua E.; Esposito, Larry W.

1992-01-01

The origin of the rings of Uranus and Neptune is considered by performing two types of stochastic simulations of the collisional history of small moons: Monte Carlo simulations in which only the largest surviving fragments from each disruption is followed, and a Markov chain approach which makes it possible to follow the size distribution from each disruption to arbitrarily small sizes. Results indicate that the population of small satellites around Uranus and Neptune have evolved through catastrophic fragmentation since the end of planet and satellite formation 3 to 4 billion years ago.

Parabolic Flights with Single-Engine Aerobatic Aircraft: Flight Profile and a Computer Simulator for its Optimization

NASA Astrophysics Data System (ADS)

Brigos, Miguel; Perez-Poch, Antoni; Alpiste, Francesc; Torner, Jordi; González Alonso, Daniel Ventura

2014-11-01

We report the results of residual acceleration obtained from initial tests of parabolic flights (more than 100 hours) performed with a small single-engine aerobatic aircraft (CAP10B), and propose a method that improves these figures. Such aircraft have proved capable of providing researchers with periods of up to 8 seconds of reduced gravity in the cockpit, with a gravity quality in the range of 0.1 g 0, where g 0 is the gravitational acceleration of the Earth. Such parabolas may be of interest to experimenters in the reduced gravity field, when this range of reduced gravity is acceptable for the experiment undertaken. They have also proven to be useful for motivational and educational campaigns. Furthermore, these flights may be of interest to researchers as a test-bed for obtaining a proof-of-concept for subsequent access to parabolic flights with larger aircraft or other microgravity platforms. The limited cost of the operations with these small aircraft allows us to perform them as part of a non-commercial joint venture between the Universitat Politècnica de Catalunya - BarcelonaTech (UPC), the Barcelona cluster BAIE and the Aeroclub Barcelona-Sabadell. Any improvements in the length and quality of reduced gravity would increase the capabilities of these small aircraft. To that end, we have developed a method based on a simulator for training aerobatic pilots. The simulation is performed with the CAD software for mechanical design Solidworks Motion{circledR }, which is widely distributed in industry and in universities. It specifically simulates the parabolic flight manoeuvre for our small aircraft and enables us to improve different aspects of the manoeuvre. The simulator is first validated with experimental data from the test flights. We have conducted an initial intensive period of specific pilot training with the aid of the simulator output. After such initial simulation-aided training, results show that the reduced gravity quality has significantly improved from 0.1 g 0 to 0.05 g 0. We conclude that single-engine aerobatic aircraft are capable of conducting small hypogravity experiments with the limitations described in the paper.

The terminal area simulation system. Volume 2: Verification cases

NASA Technical Reports Server (NTRS)

Proctor, F. H.

1987-01-01

The numerical simulation of five case studies are presented and are compared with available data in order to verify the three-dimensional version of the Terminal Area Simulation System (TASS). A spectrum of convective storm types are selected for the case studies. Included are: a High-Plains supercell hailstorm, a small and relatively short-lived High-Plains cumulonimbus, a convective storm which produced the 2 August 1985 DFW microburst, a South Florida convective complex, and a tornadic Oklahoma thunderstorm. For each of the cases the model results compared reasonably well with observed data. In the simulations of the supercell storms many of their characteristic features were modeled, such as the hook echo, BWER, mesocyclone, gust fronts, giant persistent updraft, wall cloud, flanking-line towers, anvil and radar reflectivity overhang, and rightward veering in the storm propagation. In the simulation of the tornadic storm a horseshoe-shaped updraft configuration and cyclic changes in storm intensity and structure were noted. The simulation of the DFW microburst agreed remarkably well with sparse observed data. The simulated outflow rapidly expanded in a nearly symmetrical pattern and was associated with a ringvortex. A South Florida convective complex was simulated and contained updrafts and downdrafts in the form of discrete bubbles. The numerical simulations, in all cases, always remained stable and bounded with no anomalous trends.

Macroscopic impacts of cloud and precipitation processes on maritime shallow convection as simulated by a large eddy simulation model with bin microphysics

DOE PAGES

Grabowski, W. W.; Wang, L. -P.; Prabha, T. V.

2015-01-27

This paper discusses impacts of cloud and precipitation processes on macrophysical properties of shallow convective clouds as simulated by a large eddy model applying warm-rain bin microphysics. Simulations with and without collision–coalescence are considered with cloud condensation nuclei (CCN) concentrations of 30, 60, 120, and 240 mg -1. Simulations with collision–coalescence include either the standard gravitational collision kernel or a novel kernel that includes enhancements due to the small-scale cloud turbulence. Simulations with droplet collisions were discussed in Wyszogrodzki et al. (2013) focusing on the impact of the turbulent collision kernel. The current paper expands that analysis and puts modelmore » results in the context of previous studies. Despite a significant increase of the drizzle/rain with the decrease of CCN concentration, enhanced by the effects of the small-scale turbulence, impacts on the macroscopic cloud field characteristics are relatively minor. Model results show a systematic shift in the cloud-top height distributions, with an increasing contribution of deeper clouds for stronger precipitating cases. We show that this is consistent with the explanation suggested in Wyszogrodzki et al. (2013); namely, the increase of drizzle/rain leads to a more efficient condensate offloading in the upper parts of the cloud field. A second effect involves suppression of the cloud droplet evaporation near cloud edges in low-CCN simulations, as documented in previous studies (e.g., Xue and Feingold, 2006). We pose the question whether the effects of cloud turbulence on drizzle/rain formation in shallow cumuli can be corroborated by remote sensing observations, for instance, from space. Although a clear signal is extracted from model results, we argue that the answer is negative due to uncertainties caused by the temporal variability of the shallow convective cloud field, sampling and spatial resolution of the satellite data, and overall accuracy of remote sensing retrievals.« less

Gyrokinetic δ f simulation of collisionless and semi-collisional tearing mode instabilities

NASA Astrophysics Data System (ADS)

Wan, Weigang; Chen, Yang; Parker, Scott

2004-11-01

The evolution of collisionless and semi-collisional tearing mode instabilities is studied using a three-dimensional particle-in-cell simulation model that utilizes the δ f-method with the split-weight scheme to enhance the time step, and a novel algorithm(Y. Chen and S.E. Parker, J. Comput. Phys. 198), 463 (2003) to accurately solve the Ampere's equation for experimentally relevant β values, βfracm_im_e≫ 1. We use the model of drift-kinetic electrons and gyrokinetic ions. Linear simulation results are benchmarked with eigenmode analysis for the case of fixed ions. In small box simulations the ions response can be neglected but for large box simulations the ions response is important because the width of perturbed current is larger than ρ_i.The nonlinear dynamics of magnetic islands will be studied and the results will be compared with previous theoretical studiesfootnote J.F. Drake and Y. C. Lee, Phys. Rev. Lett. 39, 453 (1977) on the saturation level and the electron bounce frequency. A collision operator is included in the electron drift kinetic equation to study the simulation in the semi-collisional regime. The algebraical growth stage has been observed and compared quantitatively with theory. Our progress on three-dimensional simulations of tearing mode instabilities will be reported.

Influence of outliers on accuracy estimation in genomic prediction in plant breeding.

PubMed

Estaghvirou, Sidi Boubacar Ould; Ogutu, Joseph O; Piepho, Hans-Peter

2014-10-01

Outliers often pose problems in analyses of data in plant breeding, but their influence on the performance of methods for estimating predictive accuracy in genomic prediction studies has not yet been evaluated. Here, we evaluate the influence of outliers on the performance of methods for accuracy estimation in genomic prediction studies using simulation. We simulated 1000 datasets for each of 10 scenarios to evaluate the influence of outliers on the performance of seven methods for estimating accuracy. These scenarios are defined by the number of genotypes, marker effect variance, and magnitude of outliers. To mimic outliers, we added to one observation in each simulated dataset, in turn, 5-, 8-, and 10-times the error SD used to simulate small and large phenotypic datasets. The effect of outliers on accuracy estimation was evaluated by comparing deviations in the estimated and true accuracies for datasets with and without outliers. Outliers adversely influenced accuracy estimation, more so at small values of genetic variance or number of genotypes. A method for estimating heritability and predictive accuracy in plant breeding and another used to estimate accuracy in animal breeding were the most accurate and resistant to outliers across all scenarios and are therefore preferable for accuracy estimation in genomic prediction studies. The performances of the other five methods that use cross-validation were less consistent and varied widely across scenarios. The computing time for the methods increased as the size of outliers and sample size increased and the genetic variance decreased. Copyright © 2014 Ould Estaghvirou et al.

Traffic simulation in regional modeling : application to interstate infrastructure near the Toledo sea port.

DOT National Transportation Integrated Search

2012-06-01

A small team of university-based transportation system experts and simulation experts has been : assembled to develop, test, and apply an approach to assessing road infrastructure capacity using : micro traffic simulation supported by publically avai...

Dynamics of multiple bodies in a corotation resonance

NASA Astrophysics Data System (ADS)

A'Hearn, Joseph; Hedman, Matthew

2018-04-01

The orbital evolution of multiple massive bodies trapped in the same corotation resonance site has not yet been studied in depth, but could be relevant to the origins and history of small moons like Saturn's moon Aegaeon. We conduct numerical simulations of multiple bodies trapped within a corotation resonance and examine what happens to these bodies when they have close encounters. Compared to simulations with equal mass bodies, simulations with one body more massive than the others may be more likely to feature an asymmetry in the phase space of semi-major axis and mean longitude. That is, bodies on one side of phase space have a slightly greater tendency to lose angular momentum, while bodies on the other side gain angular momentum. With this asymmetry, the transfer of angular momentum during gravitational encounters makes it more likely for the most massive body rather than other bodies to approach the center of the corotation site. More work is needed to determine if this sort of process can significantly affect the orbital evolution of small moons like Aegaeon.

Simulation Genres and Student Uptake: The Patient Health Record in Clinical Nursing Simulations

ERIC Educational Resources Information Center

Campbell, Lilly

2017-01-01

Drawing on fieldwork, this article examines nursing students' design and use of a patient health record during clinical simulations, where small teams of students provide nursing care for a robotic patient. The student-designed patient health record provides a compelling example of how simulation genres can both authentically coordinate action…

Special nuclear material simulation device

DOEpatents

Leckey, John H.; DeMint, Amy; Gooch, Jack; Hawk, Todd; Pickett, Chris A.; Blessinger, Chris; York, Robbie L.

2014-08-12

An apparatus for simulating special nuclear material is provided. The apparatus typically contains a small quantity of special nuclear material (SNM) in a configuration that simulates a much larger quantity of SNM. Generally the apparatus includes a spherical shell that is formed from an alloy containing a small quantity of highly enriched uranium. Also typically provided is a core of depleted uranium. A spacer, typically aluminum, may be used to separate the depleted uranium from the shell of uranium alloy. A cladding, typically made of titanium, is provided to seal the source. Methods are provided to simulate SNM for testing radiation monitoring portals. Typically the methods use at least one primary SNM spectral line and exclude at least one secondary SNM spectral line.

Study of the Transition from MRI to Magnetic Turbulence via Parasitic Instability by a High-order MHD Simulation Code

NASA Astrophysics Data System (ADS)

Hirai, Kenichiro; Katoh, Yuto; Terada, Naoki; Kawai, Soshi

2018-02-01

Magnetic turbulence in accretion disks under ideal magnetohydrodynamic (MHD) conditions is expected to be driven by the magneto-rotational instability (MRI) followed by secondary parasitic instabilities. We develop a three-dimensional ideal MHD code that can accurately resolve turbulent structures, and carry out simulations with a net vertical magnetic field in a local shearing box disk model to investigate the role of parasitic instabilities in the formation process of magnetic turbulence. Our simulations reveal that a highly anisotropic Kelvin–Helmholtz (K–H) mode parasitic instability evolves just before the first peak in turbulent stress and then breaks large-scale shear flows created by MRI. The wavenumber of the enhanced parasitic instability is larger than the theoretical estimate, because the shear flow layers sometimes become thinner than those assumed in the linear analysis. We also find that interaction between antiparallel vortices caused by the K–H mode parasitic instability induces small-scale waves that break the shear flows. On the other hand, at repeated peaks in the nonlinear phase, anisotropic wavenumber spectra are observed only in the small wavenumber region and isotropic waves dominate at large wavenumbers unlike for the first peak. Restructured channel flows due to MRI at the peaks in nonlinear phase seem to be collapsed by the advection of small-scale shear structures into the restructured flow and resultant mixing.

Using adaptive-mesh refinement in SCFT simulations of surfactant adsorption

NASA Astrophysics Data System (ADS)

Sides, Scott; Kumar, Rajeev; Jamroz, Ben; Crockett, Robert; Pletzer, Alex

2013-03-01

Adsorption of surfactants at interfaces is relevant to many applications such as detergents, adhesives, emulsions and ferrofluids. Atomistic simulations of interface adsorption are challenging due to the difficulty of modeling the wide range of length scales in these problems: the thin interface region in equilibrium with a large bulk region that serves as a reservoir for the adsorbed species. Self-consistent field theory (SCFT) has been extremely useful for studying the morphologies of dense block copolymer melts. Field-theoretic simulations such as these are able to access large length and time scales that are difficult or impossible for particle-based simulations such as molecular dynamics. However, even SCFT methods can be difficult to apply to systems in which small spatial regions might require finer resolution than most of the simulation grid (eg. interface adsorption and confinement). We will present results on interface adsorption simulations using PolySwift++, an object-oriented, polymer SCFT simulation code aided by the Tech-X Chompst library that enables via block-structured AMR calculations with PETSc.

The electrical performance of Ag Zn batteries for the Venus multi-probe mission

NASA Technical Reports Server (NTRS)

Palandati, C.

1975-01-01

An evaluation of 5 Ah and 21 Ah Silver-Zinc batteries was made to determine their suitability to meet the energy storage requirements of the bus vehicle, 3 small probes and large probe for the Venus multi-probe mission. The evaluation included a 4 Ah battery for the small probe, a 21 Ah battery for the large probe, one battery of each size for the bus vehicle power, a periodic cycling test on each size battery and a wet stand test of charged and discharged cells of both cell designs. The study on the probe batteries and bus vehicle batteries included both electrical and thermal simulation for the entire mission. The effects on silver migration and zinc penetration of the cellophane separators caused by the various test parameters were determined by visual and X-ray fluorescence analysis. The 5 Ah batteries supported the power requirements for the bus vehicle and small probe. The 21 Ah large probe battery supplied the required mission power. Both probe batteries delivered in excess of 132 percent of rated capacity at the completion of the mission simulation.

Interface bonding of SA508-3 steel under deformation and high temperature diffusion

NASA Astrophysics Data System (ADS)

Xu, Bin; Shao, Chunjuan; Sun, Mingyue

2018-05-01

There are mainly two parameters affecting high temperature interface bonding: deformation and diffusion. To study these two parameters, interface bonding of SA508-3 bainitic steel at 1100°C are simulated by gleeble3500 thermal simulator. The results show that interface of SA508-3 steel can be bonded under deformation and high temperature. For a specimen pressed at 1100°C without further high temperature diffusion, a reduction ratio of 30% can make the interface begun to bond, but the interface is still part of the grain boundary and small grains exist near the interface. When reduction ratio reaches 50%, the interface can be completely bonded and the microstructure near the interface is the same as that of the base material. When deformation is small, long time diffusion can also help the interface bonding. The results show that when the diffusion time is long enough, the interface under small deformation can also be bonded. For a specimen holding for 24h at 1100°C, only 13% reduction ratio is enough for interface bonding.

Evaluation and Testing of IONSIV IE-911 for the Removal of Cesium-137 from INEEL Tank Waste and Dissolved Calcines

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

N. R. Mann; T. A. Todd; K. N. Brewer

1999-04-01

Development of waste treatment processes for the remediation of radioactive wastes is currently underway. A number of experiments were performed at the Idaho Nuclear Technology and Environmental Center (INTEC) located at the Idaho National Engineering and Environmental Laboratory (INEEL) with the commercially available sorbent material, IONSIV IE-911, crystalline silicotitanate (CST), manufactured by UOP LLC. The purpose of this work was to evaluate the removal efficiency, sorbent capacity and selectivity of CST for removing Cs-137 from actual and simulated acidic tank waste in addition to dissolved pilot-plant calcine solutions. The scope of this work included batch contact tests performed with non-radioactivemore » dissolved Al and Run-64 pilot plant calcines in addition to simulants representing the average composition of tank waste. Small-scale column tests were performed with actual INEEL tank WM-183 waste, tank waste simulant, dissolved Al and Run-64 pilot plant calcine solutions. Small-scale column experiments using actual WM-183 tank waste resulted in fifty-percent Cs-137 breakthrough at approximately 589 bed volumes. Small-scale column experiments using the tank waste simulant displayed fifty-percent Cs-137 breakthrough at approximately 700 bed volumes. Small-scale column experiments using dissolved Al calcine simulant displayed fifty-percent Cs-137 breakthrough at approximately 795 bed volumes. Column experiments with dissolved Run-64, pilot plant calcine did not reach fifty-percent breakthrough throughout the test.« less

Terra II--A Spaceship Earth Simulation for the Middle Grades

ERIC Educational Resources Information Center

Mastrude, Peggy

1972-01-01

The unit of study consists of four lessons based on the concept that the earth is a large system made up of many small systems (air, food, water, man, etc.). Complete procedures are included to study the environment, examine developing countries, determine interaction between peoples and nations. The problem solving excercise is an inquiry…

A Study of Interior Wiring, Color Coding, and Switching Principles by Simulation and Practice.

ERIC Educational Resources Information Center

McCormick, B. G.; McCormick, Robert S.

After a preliminary introduction and a chapter on wiring and electricity safety procedures, this study text proceeds to offer a general coverage of single and polyphase alternating current electrical systems used to power factories, farms, small businesses, and homes. Electrical power, from its generation to its application, is discussed, with the…

Brain-wave measures of workload in advanced cockpits: The transition of technology from laboratory to cockpit simulator, phase 2

NASA Technical Reports Server (NTRS)

Horst, Richard L.; Mahaffey, David L.; Munson, Robert C.

1989-01-01

The present Phase 2 small business innovation research study was designed to address issues related to scalp-recorded event-related potential (ERP) indices of mental workload and to transition this technology from the laboratory to cockpit simulator environments for use as a systems engineering tool. The project involved five main tasks: (1) Two laboratory studies confirmed the generality of the ERP indices of workload obtained in the Phase 1 study and revealed two additional ERP components related to workload. (2) A task analysis' of flight scenarios and pilot tasks in the Advanced Concepts Flight Simulator (ACFS) defined cockpit events (i.e., displays, messages, alarms) that would be expected to elicit ERPs related to workload. (3) Software was developed to support ERP data analysis. An existing ARD-proprietary package of ERP data analysis routines was upgraded, new graphics routines were developed to enhance interactive data analysis, and routines were developed to compare alternative single-trial analysis techniques using simulated ERP data. (4) Working in conjunction with NASA Langley research scientists and simulator engineers, preparations were made for an ACFS validation study of ERP measures of workload. (5) A design specification was developed for a general purpose, computerized, workload assessment system that can function in simulators such as the ACFS.

Statistical Analyses of Satellite Cloud Object Data from CERES. Part III; Comparison with Cloud-Resolving Model Simulations of Tropical Convective Clouds

NASA Technical Reports Server (NTRS)

Luo, Yali; Xu, Kuan-Man; Wielicki, Bruce A.; Wong, Takmeng; Eitzen, Zachary A.

2007-01-01

The present study evaluates the ability of a cloud-resolving model (CRM) to simulate the physical properties of tropical deep convective cloud objects identified from a Clouds and the Earth s Radiant Energy System (CERES) data product. The emphasis of this study is the comparisons among the small-, medium- and large-size categories of cloud objects observed during March 1998 and between the large-size categories of cloud objects observed during March 1998 (strong El Ni o) and March 2000 (weak La Ni a). Results from the CRM simulations are analyzed in a way that is consistent with the CERES retrieval algorithm and they are averaged to match the scale of the CERES satellite footprints. Cloud physical properties are analyzed in terms of their summary histograms for each category. It is found that there is a general agreement in the overall shapes of all cloud physical properties between the simulated and observed distributions. Each cloud physical property produced by the CRM also exhibits different degrees of disagreement with observations over different ranges of the property. The simulated cloud tops are generally too high and cloud top temperatures are too low except for the large-size category of March 1998. The probability densities of the simulated top-of-the-atmosphere (TOA) albedos for all four categories are underestimated for high albedos, while those of cloud optical depth are overestimated at its lowest bin. These disagreements are mainly related to uncertainties in the cloud microphysics parameterization and inputs such as cloud ice effective size to the radiation calculation. Summary histograms of cloud optical depth and TOA albedo from the CRM simulations of the large-size category of cloud objects do not differ significantly between the March 1998 and 2000 periods, consistent with the CERES observations. However, the CRM is unable to reproduce the significant differences in the observed cloud top height while it overestimates the differences in the observed outgoing longwave radiation and cloud top temperature between the two periods. Comparisons between the CRM results and the observations for most parameters in March 1998 consistently show that both the simulations and observations have larger differences between the large- and small-size categories than between the large- and medium-size, or between the medium- and small-size categories. However, the simulated cloud properties do not change as much with size as observed. These disagreements are likely related to the spatial averaging of the forcing data and the mismatch in time and in space between the numerical weather prediction model from which the forcing data are produced and the CERES observed cloud systems.

Rayleigh instability at small length scales.

PubMed

Gopan, Nandu; Sathian, Sarith P

2014-09-01

The Rayleigh instability (also called the Plateau-Rayleigh instability) of a nanosized liquid propane thread is investigated using molecular dynamics (MD). The validity of classical predictions at small length scales is verified by comparing the temporal evolution of liquid thread simulated by MD against classical predictions. Previous works have shown that thermal fluctuations become dominant at small length scales. The role and influence of the stochastic nature of thermal fluctuations in determining the instability at small length scale is also investigated. Thermal fluctuations are seen to dominate and accelerate the breakup process only during the last stages of breakup. The simulations also reveal that the breakup profile of nanoscale threads undergo modification due to reorganization of molecules by the evaporation-condensation process.

Toolbox for Research and Exploration (TREX): Investigations of Fine-Grained Materials on Small Bodies

NASA Technical Reports Server (NTRS)

Domingue, D. L.; Allain, J.-P.; Banks, M.; Christoffersen, R.; Cintala, M.; Clark, R.; Cloutis, E.; Graps, A.; Hendrix, A. R.; Hsieh, H.;

Modelling chemical abundance distributions for dwarf galaxies in the Local Group: the impact of turbulent metal diffusion

NASA Astrophysics Data System (ADS)

Escala, Ivanna; Wetzel, Andrew; Kirby, Evan N.; Hopkins, Philip F.; Ma, Xiangcheng; Wheeler, Coral; Kereš, Dušan; Faucher-Giguère, Claude-André; Quataert, Eliot

2018-02-01

We investigate stellar metallicity distribution functions (MDFs), including Fe and α-element abundances, in dwarf galaxies from the Feedback in Realistic Environment (FIRE) project. We examine both isolated dwarf galaxies and those that are satellites of a Milky Way-mass galaxy. In particular, we study the effects of including a sub-grid turbulent model for the diffusion of metals in gas. Simulations that include diffusion have narrower MDFs and abundance ratio distributions, because diffusion drives individual gas and star particles towards the average metallicity. This effect provides significantly better agreement with observed abundance distributions in dwarf galaxies in the Local Group, including small intrinsic scatter in [α/Fe] versus [Fe/H] of ≲0.1 dex. This small intrinsic scatter arises in our simulations because the interstellar medium in dwarf galaxies is well mixed at nearly all cosmic times, such that stars that form at a given time have similar abundances to ≲0.1 dex. Thus, most of the scatter in abundances at z = 0 arises from redshift evolution and not from instantaneous scatter in the ISM. We find similar MDF widths and intrinsic scatter for satellite and isolated dwarf galaxies, which suggests that environmental effects play a minor role compared with internal chemical evolution in our simulations. Overall, with the inclusion of metal diffusion, our simulations reproduce abundance distribution widths of observed low-mass galaxies, enabling detailed studies of chemical evolution in galaxy formation.

Neural control of magnetic suspension systems

NASA Technical Reports Server (NTRS)

Gray, W. Steven

1993-01-01

The purpose of this research program is to design, build and test (in cooperation with NASA personnel from the NASA Langley Research Center) neural controllers for two different small air-gap magnetic suspension systems. The general objective of the program is to study neural network architectures for the purpose of control in an experimental setting and to demonstrate the feasibility of the concept. The specific objectives of the research program are: (1) to demonstrate through simulation and experimentation the feasibility of using neural controllers to stabilize a nonlinear magnetic suspension system; (2) to investigate through simulation and experimentation the performance of neural controllers designs under various types of parametric and nonparametric uncertainty; (3) to investigate through simulation and experimentation various types of neural architectures for real-time control with respect to performance and complexity; and (4) to benchmark in an experimental setting the performance of neural controllers against other types of existing linear and nonlinear compensator designs. To date, the first one-dimensional, small air-gap magnetic suspension system has been built, tested and delivered to the NASA Langley Research Center. The device is currently being stabilized with a digital linear phase-lead controller. The neural controller hardware is under construction. Two different neural network paradigms are under consideration, one based on hidden layer feedforward networks trained via back propagation and one based on using Gaussian radial basis functions trained by analytical methods related to stability conditions. Some advanced nonlinear control algorithms using feedback linearization and sliding mode control are in simulation studies.

On the estimation and detection of the Rees-Sciama effect

NASA Astrophysics Data System (ADS)

Fullana, M. J.; Arnau, J. V.; Thacker, R. J.; Couchman, H. M. P.; Sáez, D.

2017-02-01

Maps of the Rees-Sciama (RS) effect are simulated using the parallel N-body code, HYDRA, and a run-time ray-tracing procedure. A method designed for the analysis of small, square cosmic microwave background (CMB) maps is applied to our RS maps. Each of these techniques has been tested and successfully applied in previous papers. Within a range of angular scales, our estimate of the RS angular power spectrum due to variations in the peculiar gravitational potential on scales smaller than 42/h megaparsecs is shown to be robust. An exhaustive study of the redshifts and spatial scales relevant for the production of RS anisotropy is developed for the first time. Results from this study demonstrate that (I) to estimate the full integrated RS effect, the initial redshift for the calculations (integration) must be greater than 25, (II) the effect produced by strongly non-linear structures is very small and peaks at angular scales close to 4.3 arcmin, and (III) the RS anisotropy cannot be detected either directly-in temperature CMB maps-or by looking for cross-correlations between these maps and tracers of the dark matter distribution. To estimate the RS effect produced by scales larger than 42/h megaparsecs, where the density contrast is not strongly non-linear, high accuracy N-body simulations appear unnecessary. Simulations based on approximations such as the Zel'dovich approximation and adhesion prescriptions, for example, may be adequate. These results can be used to guide the design of future RS simulations.

Patient flow within UK emergency departments: a systematic review of the use of computer simulation modelling methods

PubMed Central

Mohiuddin, Syed; Busby, John; Savović, Jelena; Richards, Alison; Northstone, Kate; Hollingworth, William; Donovan, Jenny L; Vasilakis, Christos

2017-01-01

Objectives Overcrowding in the emergency department (ED) is common in the UK as in other countries worldwide. Computer simulation is one approach used for understanding the causes of ED overcrowding and assessing the likely impact of changes to the delivery of emergency care. However, little is known about the usefulness of computer simulation for analysis of ED patient flow. We undertook a systematic review to investigate the different computer simulation methods and their contribution for analysis of patient flow within EDs in the UK. Methods We searched eight bibliographic databases (MEDLINE, EMBASE, COCHRANE, WEB OF SCIENCE, CINAHL, INSPEC, MATHSCINET and ACM DIGITAL LIBRARY) from date of inception until 31 March 2016. Studies were included if they used a computer simulation method to capture patient progression within the ED of an established UK National Health Service hospital. Studies were summarised in terms of simulation method, key assumptions, input and output data, conclusions drawn and implementation of results. Results Twenty-one studies met the inclusion criteria. Of these, 19 used discrete event simulation and 2 used system dynamics models. The purpose of many of these studies (n=16; 76%) centred on service redesign. Seven studies (33%) provided no details about the ED being investigated. Most studies (n=18; 86%) used specific hospital models of ED patient flow. Overall, the reporting of underlying modelling assumptions was poor. Nineteen studies (90%) considered patient waiting or throughput times as the key outcome measure. Twelve studies (57%) reported some involvement of stakeholders in the simulation study. However, only three studies (14%) reported on the implementation of changes supported by the simulation. Conclusions We found that computer simulation can provide a means to pretest changes to ED care delivery before implementation in a safe and efficient manner. However, the evidence base is small and poorly developed. There are some methodological, data, stakeholder, implementation and reporting issues, which must be addressed by future studies. PMID:28487459

Advanced Small Rocket Chambers. Basic Program and Option 2: Fundamental Processes and Material Evaluation

NASA Technical Reports Server (NTRS)

Jassowski, Donald M.

1993-01-01

Propellants, chamber materials, and processes for fabrication of small high performance radiation cooled liquid rocket engines were evaluated to determine candidates for eventual demonstration in flight-type thrusters. Both storable and cryogenic propellant systems were considered. The storable propellant systems chosen for further study were nitrogen tetroxide oxidizer with either hydrazine or monomethylhydrazine as fuel. The cryogenic propellants chosen were oxygen with either hydrogen or methane as fuel. Chamber material candidates were chemical vapor deposition (CVD) rhenium protected from oxidation by CVD iridium for the chamber hot section, and film cooled wrought platinum-rhodium or regeneratively cooled stainless steel for the front end section exposed to partially reacted propellants. Laser diagnostics of the combustion products near the hot chamber surface and measurements at the surface layer were performed in a collaborative program at Sandia National Laboratories, Livermore, CA. The Material Sample Test Apparatus, a laboratory system to simulate the combustion environment in terms of gas and material temperature, composition, and pressure up to 6 Atm, was developed for these studies. Rocket engine simulator studies were conducted to evaluate the materials under simulated combustor flow conditions, in the diagnostic test chamber. These tests used the exhaust species measurement system, a device developed to monitor optically species composition and concentration in the chamber and exhaust by emission and absorption measurements.

The International Negotiation Seminars Project. Project ICONS.

ERIC Educational Resources Information Center

Wilkenfeld, Jonathan; Kaufman, Joyce; Starkey, Brigid

This report of a study at the University of Maryland describes an international, interactive, and interdisciplinary project for first- and second-year students, which combines a large lecture format with small-group, seminar-type sessions organized around a computer-assisted simulation model, the International Communication and Negotiation…

Bacteria transport simulation using apex model in the toenepi watershed, New Zealand

USDA-ARS?s Scientific Manuscript database

The Agricultural Policy/Environmental eXtender (APEX) model is a distributed, continuous, daily-timestep small watershed-scale hydrologic and water quality model. In this study, the newly developed fecal-derived bacteria fate and transport subroutine was applied and validated using APEX model. The ...

Ad Hoc Network Architecture for Multi-Media Networks

DTIC Science & Technology

2007-12-01

sensor network . Video traffic is modeled and simulations are performed via the use of the Sun Small Programmable Object Technology (Sun SPOT) Java...characteristics of video traffic must be studied and understood. This thesis focuses on evaluating the possibility of routing video images over a wireless

Mechanisms and FEM Simulation of Chip Formation in Orthogonal Cutting In-Situ TiB2/7050Al MMC

PubMed Central

Wang, Wenhu; Jiang, Ruisong; Lin, Kunyang; Shao, Mingwei

2018-01-01

The in-situ TiB2/7050Al composite is a new kind of Al-based metal matrix composite (MMC) with super properties, such as low density, improved strength, and wear resistance. This paper, for a deep insight into its cutting performance, involves a study of the chip formation process and finite element simulation during orthogonal cutting in-situ TiB2/7050Al MMC. With chips, material properties, cutting forces, and tool geometry parameters, the Johnson–Cook (J–C) constitutive equation of in-situ TiB2/7050Al composite was established. Then, the cutting simulation model was established by applying the Abaqus–Explicit method, and the serrated chip, shear plane, strain rate, and temperature were analyzed. The experimental and simulation results showed that the obtained material’s constitutive equation was of high reliability, and the saw-tooth chips occurred commonly under either low or high cutting speed and small or large feed rate. From result analysis, it was found that the mechanisms of chip formation included plastic deformation, adiabatic shear, shearing slip, and crack extension. In addition, it was found that the existence of small, hard particles reduced the ductility of the MMC and resulted in segmental chips. PMID:29662047

Simulation and Experimental Study on Surface Formation Mechanism in Machining of SiCp/Al Composites

NASA Astrophysics Data System (ADS)

Du, Jinguang; Zhang, Haizhen; He, Wenbin; Ma, Jun; Ming, Wuyi; Cao, Yang

2018-03-01

To intuitively reveal the surface formation mechanism in machining of SiCp/Al composites, in this paper the removal mode of reinforced particle and aluminum matrix, and their influence on surface formation mechanism were analyzed by single diamond grit cutting simulation and single diamond grit scratch experiment. Simulation and experiment results show that when the depth of cut is small, the scratched surface of the workpiece is relatively smooth; however, there are also irregular pits on the machined surface. When increasing the depth of cut, there are many obvious laminar structures on the scratched surface, and the surface appearance becomes coarser. When the cutting speed is small, the squeezing action of abrasive grit on SiC particles plays a dominant role in the extrusion of SiC particles. When increasing the cutting speed, SiC particles also occur broken or fractured; but the machined surface becomes smooth. When machining SiCp/Al composites, the SiC may happen in such removal ways, such as fracture, debonding, broken, sheared, pulled into and pulled out, etc. By means of reasonably developing micro cutting finite element simulation model of SiCp/Al composites could be used to analyze the surface formation process and particle removal way in different machining conditions.

Magnetohydrodynamic Simulations for Studying Solar Flare Trigger Mechanism

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

Muhamad, J.; Kusano, K.; Inoue, S.

In order to understand the flare trigger mechanism, we conduct three-dimensional magnetohydrodynamic simulations using a coronal magnetic field model derived from data observed by the Hinode satellite. Several types of magnetic bipoles are imposed into the photospheric boundary of the Nonlinear Force-free Field model of Active Region (AR) NOAA 10930 on 2006 December 13, to investigate what kind of magnetic disturbance may trigger the flare. As a result, we confirm that certain small bipole fields, which emerge into the highly sheared global magnetic field of an AR, can effectively trigger a flare. These bipole fields can be classified into twomore » groups based on their orientation relative to the polarity inversion line: the so-called opposite polarity, and reversed shear structures, as suggested by Kusano et al. We also investigate the structure of the footpoints of reconnected field lines. By comparing the distribution of reconstructed field lines and observed flare ribbons, the trigger structure of the flare can be inferred. Our simulation suggests that the data-constrained simulation, taking into account both the large-scale magnetic structure and small-scale magnetic disturbance (such as emerging fluxes), is a good way to discover a flare-producing AR, which can be applied to space weather prediction.« less

Structural convergence properties of amorphous InGaZnO4 from simulated liquid-quench methods.

PubMed

Buchanan, Jacob C; Fast, Dylan B; Hanken, Benjamin E; Mustard, Thomas J L; Laurita, Geneva; Chiang, Tsung-Han; Keszler, Douglas A; Subramanian, Mas A; Wager, John F; Dolgos, Michelle R; Rustad, James R; Cheong, Paul Ha-Yeon

2017-11-14

The study of structural properties of amorphous structures is complicated by the lack of long-range order and necessitates the use of both cutting-edge computer modeling and experimental techniques. With regards to the computer modeling, many questions on convergence arise when trying to assess the accuracy of a simulated system. What cell size maximizes the accuracy while remaining computationally efficient? More importantly, does averaging multiple smaller cells adequately describe features found in bulk amorphous materials? How small is too small? The aims of this work are: (1) to report a newly developed set of pair potentials for InGaZnO 4 and (2) to explore the effects of structural parameters such as simulation cell size and numbers on the structural convergence of amorphous InGaZnO 4 . The total number of formula units considered over all runs is found to be the critical factor in convergence as long as the cell considered contains a minimum of circa fifteen formula units. There is qualitative agreement between these simulations and X-ray total scattering data - peak trends and locations are consistently reproduced while intensities are weaker. These new IGZO pair potentials are a valuable starting point for future structural refinement efforts.

Evaluation of Parallel and Fan-Beam Data Acquisition Geometries and Strategies for Myocardial SPECT Imaging

NASA Astrophysics Data System (ADS)

Qi, Yujin; Tsui, B. M. W.; Gilland, K. L.; Frey, E. C.; Gullberg, G. T.

2004-06-01

This study evaluates myocardial SPECT images obtained from parallel-hole (PH) and fan-beam (FB) collimator geometries using both circular-orbit (CO) and noncircular-orbit (NCO) acquisitions. A newly developed 4-D NURBS-based cardiac-torso (NCAT) phantom was used to simulate the /sup 99m/Tc-sestamibi uptakes in human torso with myocardial defects in the left ventricular (LV) wall. Two phantoms were generated to simulate patients with thick and thin body builds. Projection data including the effects of attenuation, collimator-detector response and scatter were generated using SIMSET Monte Carlo simulations. A large number of photon histories were generated such that the projection data were close to noise free. Poisson noise fluctuations were then added to simulate the count densities found in clinical data. Noise-free and noisy projection data were reconstructed using the iterative OS-EM reconstruction algorithm with attenuation compensation. The reconstructed images from noisy projection data show that the noise levels are lower for the FB as compared to the PH collimator due to increase in detected counts. The NCO acquisition method provides slightly better resolution and small improvement in defect contrast as compared to the CO acquisition method in noise-free reconstructed images. Despite lower projection counts the NCO shows the same noise level as the CO in the attenuation corrected reconstruction images. The results from the channelized Hotelling observer (CHO) study show that FB collimator is superior to PH collimator in myocardial defect detection, but the NCO shows no statistical significant difference from the CO for either PH or FB collimator. In conclusion, our results indicate that data acquisition using NCO makes a very small improvement in the resolution over CO for myocardial SPECT imaging. This small improvement does not make a significant difference on myocardial defect detection. However, an FB collimator provides better defect detection than a PH collimator with similar spatial resolution for myocardial SPECT imaging.

An experimental method to verify soil conservation by check dams on the Loess Plateau, China.

PubMed

Xu, X Z; Zhang, H W; Wang, G Q; Chen, S C; Dang, W Q

2009-12-01

A successful experiment with a physical model requires necessary conditions of similarity. This study presents an experimental method with a semi-scale physical model. The model is used to monitor and verify soil conservation by check dams in a small watershed on the Loess Plateau of China. During experiments, the model-prototype ratio of geomorphic variables was kept constant under each rainfall event. Consequently, experimental data are available for verification of soil erosion processes in the field and for predicting soil loss in a model watershed with check dams. Thus, it can predict the amount of soil loss in a catchment. This study also mentions four criteria: similarities of watershed geometry, grain size and bare land, Froude number (Fr) for rainfall event, and soil erosion in downscaled models. The efficacy of the proposed method was confirmed using these criteria in two different downscaled model experiments. The B-Model, a large scale model, simulates watershed prototype. The two small scale models, D(a) and D(b), have different erosion rates, but are the same size. These two models simulate hydraulic processes in the B-Model. Experiment results show that while soil loss in the small scale models was converted by multiplying the soil loss scale number, it was very close to that of the B-Model. Obviously, with a semi-scale physical model, experiments are available to verify and predict soil loss in a small watershed area with check dam system on the Loess Plateau, China.

Tropical Waves and the Quasi-Biennial Oscillation in a 7-km Global Climate Simulation

NASA Technical Reports Server (NTRS)

Holt, Laura A.; Alexander, M. Joan; Coy, Lawrence; Molod, Andrea; Putman, William; Pawson, Steven

2016-01-01

This study investigates tropical waves and their role in driving a quasi-biennial oscillation (QBO)-like signal in stratospheric winds in a global 7-km-horizontal-resolution atmospheric general circulation model. The Nature Run (NR) is a 2-year global mesoscale simulation of the Goddard Earth Observing System Model, version 5 (GEOS-5). In the tropics, there is evidence that the NR supports a broad range of convectively generated waves. The NR precipitation spectrum resembles the observed spectrum in many aspects, including the preference for westward-propagating waves. However, even with very high horizontal resolution and a healthy population of resolved waves, the zonal force provided by the resolved waves is still too low in the QBO region and parameterized gravity wave drag is the main driver of the NR QBO-like oscillation (NRQBO). The authors suggest that causes include coarse vertical resolution and excessive dissipation. Nevertheless, the very-high-resolution NR provides an opportunity to analyze the resolved wave forcing of the NR-QBO. In agreement with previous studies, large-scale Kelvin and small-scale waves contribute to the NRQBO driving in eastward shear zones and small-scale waves dominate the NR-QBO driving in westward shear zones. Waves with zonal wavelength,1000 km account for up to half of the small-scale (,3300 km) resolved wave forcing in eastward shear zones and up to 70% of the small-scale resolved wave forcing in westward shear zones of the NR-QBO.

A Simulation Study of Categorizing Continuous Exposure Variables Measured with Error in Autism Research: Small Changes with Large Effects.

PubMed

Heavner, Karyn; Burstyn, Igor

2015-08-24

Variation in the odds ratio (OR) resulting from selection of cutoffs for categorizing continuous variables is rarely discussed. We present results for the effect of varying cutoffs used to categorize a mismeasured exposure in a simulated population in the context of autism spectrum disorders research. Simulated cohorts were created with three distinct exposure-outcome curves and three measurement error variances for the exposure. ORs were calculated using logistic regression for 61 cutoffs (mean ± 3 standard deviations) used to dichotomize the observed exposure. ORs were calculated for five categories with a wide range for the cutoffs. For each scenario and cutoff, the OR, sensitivity, and specificity were calculated. The three exposure-outcome relationships had distinctly shaped OR (versus cutoff) curves, but increasing measurement error obscured the shape. At extreme cutoffs, there was non-monotonic oscillation in the ORs that cannot be attributed to "small numbers." Exposure misclassification following categorization of the mismeasured exposure was differential, as predicted by theory. Sensitivity was higher among cases and specificity among controls. Cutoffs chosen for categorizing continuous variables can have profound effects on study results. When measurement error is not too great, the shape of the OR curve may provide insight into the true shape of the exposure-disease relationship.

The use of imputed sibling genotypes in sibship-based association analysis: on modeling alternatives, power and model misspecification.

PubMed

Minică, Camelia C; Dolan, Conor V; Hottenga, Jouke-Jan; Willemsen, Gonneke; Vink, Jacqueline M; Boomsma, Dorret I

2013-05-01

When phenotypic, but no genotypic data are available for relatives of participants in genetic association studies, previous research has shown that family-based imputed genotypes can boost the statistical power when included in such studies. Here, using simulations, we compared the performance of two statistical approaches suitable to model imputed genotype data: the mixture approach, which involves the full distribution of the imputed genotypes and the dosage approach, where the mean of the conditional distribution features as the imputed genotype. Simulations were run by varying sibship size, size of the phenotypic correlations among siblings, imputation accuracy and minor allele frequency of the causal SNP. Furthermore, as imputing sibling data and extending the model to include sibships of size two or greater requires modeling the familial covariance matrix, we inquired whether model misspecification affects power. Finally, the results obtained via simulations were empirically verified in two datasets with continuous phenotype data (height) and with a dichotomous phenotype (smoking initiation). Across the settings considered, the mixture and the dosage approach are equally powerful and both produce unbiased parameter estimates. In addition, the likelihood-ratio test in the linear mixed model appears to be robust to the considered misspecification in the background covariance structure, given low to moderate phenotypic correlations among siblings. Empirical results show that the inclusion in association analysis of imputed sibling genotypes does not always result in larger test statistic. The actual test statistic may drop in value due to small effect sizes. That is, if the power benefit is small, that the change in distribution of the test statistic under the alternative is relatively small, the probability is greater of obtaining a smaller test statistic. As the genetic effects are typically hypothesized to be small, in practice, the decision on whether family-based imputation could be used as a means to increase power should be informed by prior power calculations and by the consideration of the background correlation.

Site correction of a high-frequency strong-ground-motion simulation based on an empirical transfer function

NASA Astrophysics Data System (ADS)

Huang, Jyun-Yan; Wen, Kuo-Liang; Lin, Che-Min; Kuo, Chun-Hsiang; Chen, Chun-Te; Chang, Shuen-Chiang

2017-05-01

In this study, an empirical transfer function (ETF), which is the spectrum difference in Fourier amplitude spectra between observed strong ground motion and synthetic motion obtained by a stochastic point-source simulation technique, is constructed for the Taipei Basin, Taiwan. The basis stochastic point-source simulations can be treated as reference rock site conditions in order to consider site effects. The parameters of the stochastic point-source approach related to source and path effects are collected from previous well-verified studies. A database of shallow, small-magnitude earthquakes is selected to construct the ETFs so that the point-source approach for synthetic motions might be more widely applicable. The high-frequency synthetic motion obtained from the ETF procedure is site-corrected in the strong site-response area of the Taipei Basin. The site-response characteristics of the ETF show similar responses as in previous studies, which indicates that the base synthetic model is suitable for the reference rock conditions in the Taipei Basin. The dominant frequency contour corresponds to the shape of the bottom of the geological basement (the top of the Tertiary period), which is the Sungshan formation. Two clear high-amplification areas are identified in the deepest region of the Sungshan formation, as shown by an amplification contour of 0.5 Hz. Meanwhile, a high-amplification area was shifted to the basin's edge, as shown by an amplification contour of 2.0 Hz. Three target earthquakes with different kinds of source conditions, including shallow small-magnitude events, shallow and relatively large-magnitude events, and deep small-magnitude events relative to the ETF database, are tested to verify site correction. The results indicate that ETF-based site correction is effective for shallow earthquakes, even those with higher magnitudes, but is not suitable for deep earthquakes. Finally, one of the most significant shallow large-magnitude earthquakes (the 1999 Chi-Chi earthquake in Taiwan) is verified in this study. A finite fault stochastic simulation technique is applied, owing to the complexity of the fault rupture process for the Chi-Chi earthquake, and the ETF-based site-correction function is multiplied to obtain a precise simulation of high-frequency (up to 10 Hz) strong motions. The high-frequency prediction has good agreement in both time and frequency domain in this study, and the prediction level is the same as that predicted by the site-corrected ground motion prediction equation.

SIERRA - A 3-D device simulator for reliability modeling

NASA Astrophysics Data System (ADS)

Chern, Jue-Hsien; Arledge, Lawrence A., Jr.; Yang, Ping; Maeda, John T.

1989-05-01

SIERRA is a three-dimensional general-purpose semiconductor-device simulation program which serves as a foundation for investigating integrated-circuit (IC) device and reliability issues. This program solves the Poisson and continuity equations in silicon under dc, transient, and small-signal conditions. Executing on a vector/parallel minisupercomputer, SIERRA utilizes a matrix solver which uses an incomplete LU (ILU) preconditioned conjugate gradient square (CGS, BCG) method. The ILU-CGS method provides a good compromise between memory size and convergence rate. The authors have observed a 5x to 7x speedup over standard direct methods in simulations of transient problems containing highly coupled Poisson and continuity equations such as those found in reliability-oriented simulations. The application of SIERRA to parasitic CMOS latchup and dynamic random-access memory single-event-upset studies is described.

Full Core TREAT Kinetics Demonstration Using Rattlesnake/BISON Coupling Within MAMMOTH

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

Ortensi, Javier; DeHart, Mark D.; Gleicher, Frederick N.

2015-08-01

This report summarizes key aspects of research in evaluation of modeling needs for TREAT transient simulation. Using a measured TREAT critical measurement and a transient for a small, experimentally simplified core, Rattlesnake and MAMMOTH simulations are performed building from simple infinite media to a full core model. Cross sections processing methods are evaluated, various homogenization approaches are assessed and the neutronic behavior of the core studied to determine key modeling aspects. The simulation of the minimum critical core with the diffusion solver shows very good agreement with the reference Monte Carlo simulation and the experiment. The full core transient simulationmore » with thermal feedback shows a significantly lower power peak compared to the documented experimental measurement, which is not unexpected in the early stages of model development.« less

Materials by numbers: Computations as tools of discovery

PubMed Central

Landman, Uzi

2005-01-01

Current issues pertaining to theoretical simulations of materials, with a focus on systems of nanometer-scale dimensions, are discussed. The use of atomistic simulations as high-resolution numerical experiments, enabling and guiding formulation and testing of analytic theoretical descriptions, is demonstrated through studies of the generation and breakup of nanojets, which have led to the derivation of a stochastic hydrodynamic description. Subsequently, I illustrate the use of computations and simulations as tools of discovery, with examples that include the self-organized formation of nanowires, the surprising nanocatalytic activity of small aggregates of gold that, in the bulk form, is notorious for being chemically inert, and the emergence of rotating electron molecules in two-dimensional quantum dots. I conclude with a brief discussion of some key challenges in nanomaterials simulations. PMID:15870210

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

Preclinical positron emission tomography scanner based on a monolithic annulus of scintillator: initial design study.

PubMed

Stolin, Alexander V; Martone, Peter F; Jaliparthi, Gangadhar; Raylman, Raymond R

2017-01-01

Positron emission tomography (PET) scanners designed for imaging of small animals have transformed translational research by reducing the necessity to invasively monitor physiology and disease progression. Virtually all of these scanners are based on the use of pixelated detector modules arranged in rings. This design, while generally successful, has some limitations. Specifically, use of discrete detector modules to construct PET scanners reduces detection sensitivity and can introduce artifacts in reconstructed images, requiring the use of correction methods. To address these challenges, and facilitate measurement of photon depth-of-interaction in the detector, we investigated a small animal PET scanner (called AnnPET) based on a monolithic annulus of scintillator. The scanner was created by placing 12 flat facets around the outer surface of the scintillator to accommodate placement of silicon photomultiplier arrays. Its performance characteristics were explored using Monte Carlo simulations and sections of the NEMA NU4-2008 protocol. Results from this study revealed that AnnPET's reconstructed spatial resolution is predicted to be [Formula: see text] full width at half maximum in the radial, tangential, and axial directions. Peak detection sensitivity is predicted to be 10.1%. Images of simulated phantoms (mini-hot rod and mouse whole body) yielded promising results, indicating the potential of this system for enhancing PET imaging of small animals.

Intercomparison study and optical asphericity measurements of small ice particles in the CERN CLOUD experiment

NASA Astrophysics Data System (ADS)

Nichman, Leonid; Järvinen, Emma; Dorsey, James; Connolly, Paul; Duplissy, Jonathan; Fuchs, Claudia; Ignatius, Karoliina; Sengupta, Kamalika; Stratmann, Frank; Möhler, Ottmar; Schnaiter, Martin; Gallagher, Martin

2017-09-01

Optical probes are frequently used for the detection of microphysical cloud particle properties such as liquid and ice phase, size and morphology. These properties can eventually influence the angular light scattering properties of cirrus clouds as well as the growth and accretion mechanisms of single cloud particles. In this study we compare four commonly used optical probes to examine their response to small cloud particles of different phase and asphericity. Cloud simulation experiments were conducted at the Cosmics Leaving OUtdoor Droplets (CLOUD) chamber at European Organisation for Nuclear Research (CERN). The chamber was operated in a series of multi-step adiabatic expansions to produce growth and sublimation of ice particles at super- and subsaturated ice conditions and for initial temperatures of -30, -40 and -50 °C. The experiments were performed for ice cloud formation via homogeneous ice nucleation. We report the optical observations of small ice particles in deep convection and in situ cirrus simulations. Ice crystal asphericity deduced from measurements of spatially resolved single particle light scattering patterns by the Particle Phase Discriminator mark 2 (PPD-2K, Karlsruhe edition) were compared with Cloud and Aerosol Spectrometer with Polarisation (CASPOL) measurements and image roundness captured by the 3View Cloud Particle Imager (3V-CPI). Averaged path light scattering properties of the simulated ice clouds were measured using the Scattering Intensity Measurements for the Optical detectioN of icE (SIMONE) and single particle scattering properties were measured by the CASPOL. We show the ambiguity of several optical measurements in ice fraction determination of homogeneously frozen ice in the case where sublimating quasi-spherical ice particles are present. Moreover, most of the instruments have difficulties of producing reliable ice fraction if small aspherical ice particles are present, and all of the instruments cannot separate perfectly spherical ice particles from supercooled droplets. Correlation analysis of bulk averaged path depolarisation measurements and single particle measurements of these clouds showed higher R2 values at high concentrations and small diameters, but these results require further confirmation. We find that none of these instruments were able to determine unambiguously the phase of the small particles. These results have implications for the interpretation of atmospheric measurements and parametrisations for modelling, particularly for low particle number concentration clouds.

Microscale anthropogenic pollution modelling in a small tropical island during weak trade winds: Lagrangian particle dispersion simulations using real nested LES meteorological fields

NASA Astrophysics Data System (ADS)

Cécé, Raphaël; Bernard, Didier; Brioude, Jérome; Zahibo, Narcisse

2016-08-01

Tropical islands are characterized by thermal and orographical forcings which may generate microscale air mass circulations. The Lesser Antilles Arc includes small tropical islands (width lower than 50 km) where a total of one-and-a-half million people live. Air quality over this region is affected by anthropogenic and volcanic emissions, or saharan dust. To reduce risks for the population health, the atmospheric dispersion of emitted pollutants must be predicted. In this study, the dispersion of anthropogenic nitrogen oxides (NOx) is numerically modelled over the densely populated area of the Guadeloupe archipelago under weak trade winds, during a typical case of severe pollution. The main goal is to analyze how microscale resolutions affect air pollution in a small tropical island. Three resolutions of domain grid are selected: 1 km, 333 m and 111 m. The Weather Research and Forecasting model (WRF) is used to produce real nested microscale meteorological fields. Then the weather outputs initialize the Lagrangian Particle Dispersion Model (FLEXPART). The forward simulations of a power plant plume showed good ability to reproduce nocturnal peaks recorded by an urban air quality station. The increase in resolution resulted in an improvement of model sensitivity. The nesting to subkilometer grids helped to reduce an overestimation bias mainly because the LES domains better simulate the turbulent motions governing nocturnal flows. For peaks observed at two air quality stations, the backward sensitivity outputs identified realistic sources of NOx in the area. The increase in resolution produced a sharper inverse plume with a more accurate source area. This study showed the first application of the FLEXPART-WRF model to microscale resolutions. Overall, the coupling model WRF-LES-FLEXPART is useful to simulate the pollutant dispersion during a real case of calm wind regime over a complex terrain area. The forward and backward simulation results showed clearly that the subkilometer resolution of 333 m is necessary to reproduce realistic air pollution patterns in this case of short-range transport over a complex terrain area. Globally, this work contributes to enrich the sparsely documented domain of real nested microscale air pollution modelling. This study dealing with the determination of the proper resolution grid and proper turbulence scheme, is of significant interest to the near-source and complex terrain air quality research community.

Monte Carlo simulation of MOSFET dosimeter for electron backscatter using the GEANT4 code.

PubMed

Chow, James C L; Leung, Michael K K

2008-06-01

The aim of this study is to investigate the influence of the body of the metal-oxide-semiconductor field effect transistor (MOSFET) dosimeter in measuring the electron backscatter from lead. The electron backscatter factor (EBF), which is defined as the ratio of dose at the tissue-lead interface to the dose at the same point without the presence of backscatter, was calculated by the Monte Carlo simulation using the GEANT4 code. Electron beams with energies of 4, 6, 9, and 12 MeV were used in the simulation. It was found that in the presence of the MOSFET body, the EBFs were underestimated by about 2%-0.9% for electron beam energies of 4-12 MeV, respectively. The trend of the decrease of EBF with an increase of electron energy can be explained by the small MOSFET dosimeter, mainly made of epoxy and silicon, not only attenuated the electron fluence of the electron beam from upstream, but also the electron backscatter generated by the lead underneath the dosimeter. However, this variation of the EBF underestimation is within the same order of the statistical uncertainties as the Monte Carlo simulations, which ranged from 1.3% to 0.8% for the electron energies of 4-12 MeV, due to the small dosimetric volume. Such small EBF deviation is therefore insignificant when the uncertainty of the Monte Carlo simulation is taken into account. Corresponding measurements were carried out and uncertainties compared to Monte Carlo results were within +/- 2%. Spectra of energy deposited by the backscattered electrons in dosimetric volumes with and without the lead and MOSFET were determined by Monte Carlo simulations. It was found that in both cases, when the MOSFET body is either present or absent in the simulation, deviations of electron energy spectra with and without the lead decrease with an increase of the electron beam energy. Moreover, the softer spectrum of the backscattered electron when lead is present can result in a reduction of the MOSFET response due to stronger recombination in the SiO2 gate. It is concluded that the MOSFET dosimeter performed well for measuring the electron backscatter from lead using electron beams. The uncertainty of EBF determined by comparing the results of Monte Carlo simulations and measurements is well within the accuracy of the MOSFET dosimeter (< +/- 4.2%) provided by the manufacturer.

Estimating relative risks in multicenter studies with a small number of centers - which methods to use? A simulation study.

PubMed

Pedroza, Claudia; Truong, Van Thi Thanh

2017-11-02

Analyses of multicenter studies often need to account for center clustering to ensure valid inference. For binary outcomes, it is particularly challenging to properly adjust for center when the number of centers or total sample size is small, or when there are few events per center. Our objective was to evaluate the performance of generalized estimating equation (GEE) log-binomial and Poisson models, generalized linear mixed models (GLMMs) assuming binomial and Poisson distributions, and a Bayesian binomial GLMM to account for center effect in these scenarios. We conducted a simulation study with few centers (≤30) and 50 or fewer subjects per center, using both a randomized controlled trial and an observational study design to estimate relative risk. We compared the GEE and GLMM models with a log-binomial model without adjustment for clustering in terms of bias, root mean square error (RMSE), and coverage. For the Bayesian GLMM, we used informative neutral priors that are skeptical of large treatment effects that are almost never observed in studies of medical interventions. All frequentist methods exhibited little bias, and the RMSE was very similar across the models. The binomial GLMM had poor convergence rates, ranging from 27% to 85%, but performed well otherwise. The results show that both GEE models need to use small sample corrections for robust SEs to achieve proper coverage of 95% CIs. The Bayesian GLMM had similar convergence rates but resulted in slightly more biased estimates for the smallest sample sizes. However, it had the smallest RMSE and good coverage across all scenarios. These results were very similar for both study designs. For the analyses of multicenter studies with a binary outcome and few centers, we recommend adjustment for center with either a GEE log-binomial or Poisson model with appropriate small sample corrections or a Bayesian binomial GLMM with informative priors.

Design and evaluation of an autonomous, obstacle avoiding, flight control system using visual sensors

NASA Astrophysics Data System (ADS)

Crawford, Bobby Grant

In an effort to field smaller and cheaper Uninhabited Aerial Vehicles (UAVs), the Army has expressed an interest in an ability of the vehicle to autonomously detect and avoid obstacles. Current systems are not suitable for small aircraft. NASA Langley Research Center has developed a vision sensing system that uses small semiconductor cameras. The feasibility of using this sensor for the purpose of autonomous obstacle avoidance by a UAV is the focus of the research presented in this document. The vision sensor characteristics are modeled and incorporated into guidance and control algorithms designed to generate flight commands based on obstacle information received from the sensor. The system is evaluated by simulating the response to these flight commands using a six degree-of-freedom, non-linear simulation of a small, fixed wing UAV. The simulation is written using the MATLAB application and runs on a PC. Simulations were conducted to test the longitudinal and lateral capabilities of the flight control for a range of airspeeds, camera characteristics, and wind speeds. Results indicate that the control system is suitable for obstacle avoiding flight control using the simulated vision system. In addition, a method for designing and evaluating the performance of such a system has been developed that allows the user to easily change component characteristics and evaluate new systems through simulation.

The impact of social context on learning and cognitive demands for interactive virtual human simulations

PubMed Central

Lyons, Rebecca; Johnson, Teresa R.; Khalil, Mohammed K.

2014-01-01

Interactive virtual human (IVH) simulations offer a novel method for training skills involving person-to-person interactions. This article examines the effectiveness of an IVH simulation for teaching medical students to assess rare cranial nerve abnormalities in both individual and small-group learning contexts. Individual (n = 26) and small-group (n = 30) interaction with the IVH system was manipulated to examine the influence on learning, learner engagement, perceived cognitive demands of the learning task, and instructional efficiency. Results suggested the IVH activity was an equally effective and engaging instructional tool in both learning structures, despite learners in the group learning contexts having to share hands-on access to the simulation interface. Participants in both conditions demonstrated a significant increase in declarative knowledge post-training. Operation of the IVH simulation technology imposed moderate cognitive demand but did not exceed the demands of the task content or appear to impede learning. PMID:24883241