Self-Organization of Metal Nanoparticles in Light: Electrodynamics-Molecular Dynamics Simulations and Optical Binding Experiments.

PubMed

McCormack, Patrick; Han, Fei; Yan, Zijie

2018-02-01

Light-driven self-organization of metal nanoparticles (NPs) can lead to unique optical matter systems, yet simulation of such self-organization (i.e., optical binding) is a complex computational problem that increases nonlinearly with system size. Here we show that a combined electrodynamics-molecular dynamics simulation technique can simulate the trajectories and predict stable configurations of silver NPs in optical fields. The simulated dynamic equilibrium of a two-NP system matches the probability density of oscillations for two optically bound NPs obtained experimentally. The predicted stable configurations for up to eight NPs are further compared to experimental observations of silver NP clusters formed by optical binding in a Bessel beam. All configurations are confirmed to form in real systems, including pentagonal clusters with five-fold symmetry. Our combined simulations and experiments have revealed a diverse optical matter system formed by anisotropic optical binding interactions, providing a new strategy to discover artificial materials.

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

PubMed

Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P

2016-01-01

Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.

The effect of tidal forces on the minimum energy configurations of the full three-body problem

NASA Astrophysics Data System (ADS)

Levine, Edward

We investigate the evolution of minimum energy configurations for the Full Three Body Problem (3BP). A stable ternary asteroid system will gradually become unstable due to the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect and an unpredictable trajectory will ensue. Through the interaction of tidal torques, energy in the system will dissipate in the form of heat until a stable minimum energy configuration is reached. We present a simulation that describes the dynamical evolution of three bodies under the mutual effects of gravity and tidal torques. Simulations show that bodies do not get stuck in local minima and transition to the predicted minimum energy configuration.

Fluxoids configurations in finite superconducting networks

NASA Astrophysics Data System (ADS)

Sharon, Omri J.; Haham, Noam; Shaulov, Avner A.; Yeshurun, Yosef

2017-12-01

Analysis of superconducting ladders consisting of rectangular loops, yields an Ising like expression for the total energy of the ladders as a function of the loops vorticities and the applied magnetic field. This expression shows that fluxoids can be treated as repulsively interacting objects driven towards the ladder center by the applied field. Distinctive repulsive interactions between fluxoids are obtained depending on the ratio l between the loops length and the common width of adjacent loops. A 'short range' and a 'long range' interactions obtained for l ≳ 1 and l ≪ 1, respectively, give rise to remarkably different fluxoid configurations. The different configurations of fluxoids in different types of ladders are illustrated by simulations.

TH-A-19A-08: Intel Xeon Phi Implementation of a Fast Multi-Purpose Monte Carlo Simulation for Proton Therapy

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

Souris, K; Lee, J; Sterpin, E

2014-06-15

Purpose: Recent studies have demonstrated the capability of graphics processing units (GPUs) to compute dose distributions using Monte Carlo (MC) methods within clinical time constraints. However, GPUs have a rigid vectorial architecture that favors the implementation of simplified particle transport algorithms, adapted to specific tasks. Our new, fast, and multipurpose MC code, named MCsquare, runs on Intel Xeon Phi coprocessors. This technology offers 60 independent cores, and therefore more flexibility to implement fast and yet generic MC functionalities, such as prompt gamma simulations. Methods: MCsquare implements several models and hence allows users to make their own tradeoff between speed andmore » accuracy. A 200 MeV proton beam is simulated in a heterogeneous phantom using Geant4 and two configurations of MCsquare. The first one is the most conservative and accurate. The method of fictitious interactions handles the interfaces and secondary charged particles emitted in nuclear interactions are fully simulated. The second, faster configuration simplifies interface crossings and simulates only secondary protons after nuclear interaction events. Integral depth-dose and transversal profiles are compared to those of Geant4. Moreover, the production profile of prompt gammas is compared to PENH results. Results: Integral depth dose and transversal profiles computed by MCsquare and Geant4 are within 3%. The production of secondaries from nuclear interactions is slightly inaccurate at interfaces for the fastest configuration of MCsquare but this is unlikely to have any clinical impact. The computation time varies between 90 seconds for the most conservative settings to merely 59 seconds in the fastest configuration. Finally prompt gamma profiles are also in very good agreement with PENH results. Conclusion: Our new, fast, and multi-purpose Monte Carlo code simulates prompt gammas and calculates dose distributions in less than a minute, which complies with clinical time constraints. It has been successfully validated with Geant4. This work has been financialy supported by InVivoIGT, a public/private partnership between UCL and IBA.« less

Cart3D Analysis of Plume and Shock Interaction Effects on Sonic Boom

NASA Technical Reports Server (NTRS)

Castner, Raymond

2015-01-01

A plume and shock interaction study was developed to collect data and perform CFD on a configuration where a nozzle plume passed through the shock generated from the wing or tail of a supersonic vehicle. The wing or tail was simulated with a wedge-shaped shock generator. Three configurations were analyzed consisting of two strut mounted wedges and one propulsion pod with an aft deck from a low boom vehicle concept. Research efforts at NASA were intended to enable future supersonic flight over land in the United States. Two of these efforts provided data for regulatory change and enabled design of low boom aircraft. Research has determined that sonic boom is a function of aircraft lift and volume distribution. Through careful tailoring of these variables, the sonic boom of concept vehicles has been reduced. One aspect of vehicle tailoring involved how the aircraft engine exhaust interacted with aft surfaces on a supersonic aircraft, such as the tail and wing trailing edges. In this work, results from Euler CFD simulations are compared to experimental data collected on sub-scale components in a wind tunnel. Three configurations are studied to simulate the nozzle plume interaction with representative wing and tail surfaces. Results demonstrate how the plume and tail shock structure moves with increasing nozzle pressure ratio. The CFD captures the main features of the plume and shock interaction. Differences are observed in the plume and deck shock structure that warrant further research and investigation.

simulation of the DNA force-extension curve

NASA Astrophysics Data System (ADS)

Shinaberry, Gregory; Mikhaylov, Ivan; Balaeff, Alexander

A molecular dynamics simulation study of the force-extension curve of double-stranded DNA is presented. Extended simulations of the DNA at multiple points along the force-extension curve are conducted with DNA end-to-end length constrained at each point. The calculated force-extension curve qualitatively reproduces the experimental one. The DNA conformational ensemble at each extension shows that the famous plateau of the force-extension curve results from B-DNA melting, whereas the formation of the earlier-predicted novel DNA conformation called 'zip-DNA' takes place at extensions past the plateau. An extensive analysis of the DNA conformational ensemble in terms of base configuration, backbone configuration, solvent interaction energy, etc., is conducted in order to elucidate the physical origin of DNA elasticity and the main interactions responsible for the shape of the force-extension curve.

Energy Landscape of All-Atom Protein-Protein Interactions Revealed by Multiscale Enhanced Sampling

PubMed Central

Moritsugu, Kei; Terada, Tohru; Kidera, Akinori

2014-01-01

Protein-protein interactions are regulated by a subtle balance of complicated atomic interactions and solvation at the interface. To understand such an elusive phenomenon, it is necessary to thoroughly survey the large configurational space from the stable complex structure to the dissociated states using the all-atom model in explicit solvent and to delineate the energy landscape of protein-protein interactions. In this study, we carried out a multiscale enhanced sampling (MSES) simulation of the formation of a barnase-barstar complex, which is a protein complex characterized by an extraordinary tight and fast binding, to determine the energy landscape of atomistic protein-protein interactions. The MSES adopts a multicopy and multiscale scheme to enable for the enhanced sampling of the all-atom model of large proteins including explicit solvent. During the 100-ns MSES simulation of the barnase-barstar system, we observed the association-dissociation processes of the atomistic protein complex in solution several times, which contained not only the native complex structure but also fully non-native configurations. The sampled distributions suggest that a large variety of non-native states went downhill to the stable complex structure, like a fast folding on a funnel-like potential. This funnel landscape is attributed to dominant configurations in the early stage of the association process characterized by near-native orientations, which will accelerate the native inter-molecular interactions. These configurations are guided mostly by the shape complementarity between barnase and barstar, and lead to the fast formation of the final complex structure along the downhill energy landscape. PMID:25340714

Evaluation of helicopter noise due to b blade-vortex interaction for five tip configurations. [conducted in the Langley V/STOL tunnel

NASA Technical Reports Server (NTRS)

Hoad, D. R.

1979-01-01

The effect of tip shape modification on blade vortex interaction induced helicopter blade slap noise was investigated. Simulated flight and descent velocities which have been shown to produce blade slap were tested. Aerodynamic performance parameters of the rotor system were monitored to ensure properly matched flight conditions among the tip shapes. The tunnel was operated in the open throat configuration with treatment to improve the acoustic characteristics of the test chamber. Four promising tips were used along with a standard square tip as a baseline configuration. A detailed acoustic evaluation on the same rotor system of the relative applicability of the various tip configurations for blade slap noise reduction is provided.

System dynamics and simulation of LSS

NASA Technical Reports Server (NTRS)

Ryan, R. F.

1978-01-01

Large Space Structures have many unique problems arising from mission objectives and the resulting configuration. Inherent in these configurations is a strong coupling among several of the designing disciplines. In particular, the coupling between structural dynamics and control is a key design consideration. The solution to these interactive problems requires efficient and accurate analysis, simulation and test techniques, and properly planned and conducted design trade studies. The discussion presented deals with these subjects and concludes with a brief look at some NASA capabilities which can support these technology studies.

i3Drive, a 3D interactive driving simulator.

PubMed

Ambroz, Miha; Prebil, Ivan

2010-01-01

i3Drive, a wheeled-vehicle simulator, can accurately simulate vehicles of various configurations with up to eight wheels in real time on a desktop PC. It presents the vehicle dynamics as an interactive animation in a virtual 3D environment. The application is fully GUI-controlled, giving users an easy overview of the simulation parameters and letting them adjust those parameters interactively. It models all relevant vehicle systems, including the mechanical models of the suspension, power train, and braking and steering systems. The simulation results generally correspond well with actual measurements, making the system useful for studying vehicle performance in various driving scenarios. i3Drive is thus a worthy complement to other, more complex tools for vehicle-dynamics simulation and analysis.

YASS: A System Simulator for Operating System and Computer Architecture Teaching and Learning

ERIC Educational Resources Information Center

Mustafa, Besim

2013-01-01

A highly interactive, integrated and multi-level simulator has been developed specifically to support both the teachers and the learners of modern computer technologies at undergraduate level. The simulator provides a highly visual and user configurable environment with many pedagogical features aimed at facilitating deep understanding of concepts…

The Use of Human Factors Simulation to Conserve Operations Expense

NASA Technical Reports Server (NTRS)

Hamilton, George S.; Dischinger, H. Charles, Jr.; Wu, Hsin-I.

1999-01-01

In preparation for on-orbit operations, NASA performs experiments aboard a KC-135 which performs parabolic maneuvers, resulting in short periods of microgravity. While considerably less expensive than space operations, the use of this aircraft is costly. Simulation of tasks to be performed during the flight can allow the participants to optimize hardware configuration and crew interaction prior to flight. This presentation will demonstrate the utility of such simulation. The experiment simulated is the fluid dynamics of epoxy components which may be used in a patch kit in the event of meteoroid damage to the International Space Station. Improved configuration and operational efficiencies were reflected in early and increased data collection.

Monte Carlo simulations of kagome lattices with magnetic dipolar interactions

NASA Astrophysics Data System (ADS)

Plumer, Martin; Holden, Mark; Way, Andrew; Saika-Voivod, Ivan; Southern, Byron

Monte Carlo simulations of classical spins on the two-dimensional kagome lattice with only dipolar interactions are presented. In addition to revealing the sixfold-degenerate ground state, the nature of the finite-temperature phase transition to long-range magnetic order is discussed. Low-temperature states consisting of mixtures of degenerate ground-state configurations separated by domain walls can be explained as a result of competing exchange-like and shape-anisotropy-like terms in the dipolar coupling. Fluctuations between pairs of degenerate spin configurations are found to persist well into the ordered state as the temperature is lowered until locking in to a low-energy state. Results suggest that the system undergoes a continuous phase transition at T ~ 0 . 43 in agreement with previous MC simulations but the nature of the ordering process differs. Preliminary results which extend this analysis to the 3D fcc ABC-stacked kagome systems will be presented.

A Comparative Study of Simulated and Measured Gear-Flap Flow Interaction

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Mineck, Raymond E.; Yao, Chungsheng; Jenkins, Luther N.; Fares, Ehab

2015-01-01

The ability of two CFD solvers to accurately characterize the transient, complex, interacting flowfield asso-ciated with a realistic gear-flap configuration is assessed via comparison of simulated flow with experimental measurements. The simulated results, obtained with NASA's FUN3D and Exa's PowerFLOW® for a high-fidelity, 18% scale semi-span model of a Gulfstream aircraft in landing configuration (39 deg flap deflection, main landing gear on and off) are compared to two-dimensional and stereo particle image velocimetry measurements taken within the gear-flap flow interaction region during wind tunnel tests of the model. As part of the bench-marking process, direct comparisons of the mean and fluctuating velocity fields are presented in the form of planar contour plots and extracted line profiles at measurement planes in various orientations stationed in the main gear wake. The measurement planes in the vicinity of the flap side edge and downstream of the flap trailing edge are used to highlight the effects of gear presence on tip vortex development and the ability of the computational tools to accurately capture such effects. The present study indicates that both computed datasets contain enough detail to construct a relatively accurate depiction of gear-flap flow interaction. Such a finding increases confidence in using the simulated volumetric flow solutions to examine the behavior of pertinent aer-odynamic mechanisms within the gear-flap interaction zone.

TIGER: A user-friendly interactive grid generation system for complicated turbomachinery and axis-symmetric configurations

NASA Technical Reports Server (NTRS)

Shih, Ming H.; Soni, Bharat K.

1993-01-01

The issue of time efficiency in grid generation is addressed by developing a user friendly graphical interface for interactive/automatic construction of structured grids around complex turbomachinery/axis-symmetric configurations. The accuracy of geometry modeling and its fidelity is accomplished by adapting the nonuniform rational b-spline (NURBS) representation. A customized interactive grid generation code, TIGER, has been developed to facilitate the grid generation process for complicated internal, external, and internal-external turbomachinery fields simulations. The FORMS Library is utilized to build user-friendly graphical interface. The algorithm allows a user to redistribute grid points interactively on curves/surfaces using NURBS formulation with accurate geometric definition. TIGER's features include multiblock, multiduct/shroud, multiblade row, uneven blade count, and patched/overlapping block interfaces. It has been applied to generate grids for various complicated turbomachinery geometries, as well as rocket and missile configurations.

Communication constraints, indexical countermeasures, and crew configuration effects in simulated space-dwelling groups

NASA Astrophysics Data System (ADS)

Hienz, Robert D.; Brady, Joseph V.; Hursh, Steven R.; Banner, Michele J.; Gasior, Eric D.; Spence, Kevin R.

2007-02-01

Previous research with groups of individually isolated crews communicating and problem-solving in a distributed interactive simulation environment has shown that the functional interchangeability of available communication channels can serve as an effective countermeasure to communication constraints. The present report extends these findings by investigating crew performance effects and psychosocial adaptation following: (1) the loss of all communication channels, and (2) changes in crew configuration. Three-person crews participated in a simulated planetary exploration mission that required identification, collection, and analysis of geologic samples. Results showed that crews developed and employed discrete navigation system operations that served as functionally effective communication signals (i.e., “indexical” or “deictic” cues) in generating appropriate crewmember responses and maintaining performance effectiveness in the absence of normal communication channels. Additionally, changes in crew configuration impacted both performance effectiveness and psychosocial adaptation.

Random vs. Combinatorial Methods for Discrete Event Simulation of a Grid Computer Network

NASA Technical Reports Server (NTRS)

Kuhn, D. Richard; Kacker, Raghu; Lei, Yu

2010-01-01

This study compared random and t-way combinatorial inputs of a network simulator, to determine if these two approaches produce significantly different deadlock detection for varying network configurations. Modeling deadlock detection is important for analyzing configuration changes that could inadvertently degrade network operations, or to determine modifications that could be made by attackers to deliberately induce deadlock. Discrete event simulation of a network may be conducted using random generation, of inputs. In this study, we compare random with combinatorial generation of inputs. Combinatorial (or t-way) testing requires every combination of any t parameter values to be covered by at least one test. Combinatorial methods can be highly effective because empirical data suggest that nearly all failures involve the interaction of a small number of parameters (1 to 6). Thus, for example, if all deadlocks involve at most 5-way interactions between n parameters, then exhaustive testing of all n-way interactions adds no additional information that would not be obtained by testing all 5-way interactions. While the maximum degree of interaction between parameters involved in the deadlocks clearly cannot be known in advance, covering all t-way interactions may be more efficient than using random generation of inputs. In this study we tested this hypothesis for t = 2, 3, and 4 for deadlock detection in a network simulation. Achieving the same degree of coverage provided by 4-way tests would have required approximately 3.2 times as many random tests; thus combinatorial methods were more efficient for detecting deadlocks involving a higher degree of interactions. The paper reviews explanations for these results and implications for modeling and simulation.

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

NASA Astrophysics Data System (ADS)

Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

2016-12-01

To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

NASA Astrophysics Data System (ADS)

Tubman, Norm; Whaley, Birgitta

The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

DSMC simulations of shock interactions about sharp double cones

NASA Astrophysics Data System (ADS)

Moss, James N.

2001-08-01

This paper presents the results of a numerical study of shock interactions resulting from Mach 10 flow about sharp double cones. Computations are made by using the direct simulation Monte Carlo (DSMC) method of Bird. The sensitivity and characteristics of the interactions are examined by varying flow conditions, model size, and configuration. The range of conditions investigated includes those for which experiments have been or will be performed in the ONERA R5Ch low-density wind tunnel and the Calspan-University of Buffalo Research Center (CUBRC) Large Energy National Shock (LENS) tunnel.

DSMC Simulations of Shock Interactions About Sharp Double Cones

NASA Technical Reports Server (NTRS)

Moss, James N.

2000-01-01

This paper presents the results of a numerical study of shock interactions resulting from Mach 10 flow about sharp double cones. Computations are made by using the direct simulation Monte Carlo (DSMC) method of Bird. The sensitivity and characteristics of the interactions are examined by varying flow conditions, model size, and configuration. The range of conditions investigated includes those for which experiments have been or will be performed in the ONERA R5Ch low-density wind tunnel and the Calspan-University of Buffalo Research Center (CUBRC) Large Energy National Shock (LENS) tunnel.

Propulsion simulation test technique for V/STOL configurations

NASA Technical Reports Server (NTRS)

Bailey, R. O.; Smith, S. C.; Bustie, J. B.

1983-01-01

Ames Research Center is developing the technology for turbine-powered jet engine simulators so that airframe/propulsion system interactions on V/STOL fighter aircraft and other highly integrated configurations can be studied. This paper describes the status of the compact multimission aircraft propulsion simulator (CMAPS) technology. Three CMAPS units have accumulated a total of 340 hr during approximately 1-1/2 yr of static and wind-tunnel testing. A wind-tunnel test of a twin-engine CMAPS-equipped close-coupled canard-wing V/STOL model configuration with nonaxisymmetric nozzles was recently completed. During this test approximately 140 total hours were logged on two CMAPS units, indicating that the rotating machinery is reliable and that the CMAPS and associated control system provide a usable test tool. However, additional development is required to correct a drive manifold O-ring problem that limits the engine-pressure-ratio (EPR) to approximately 3.5.

Simulation of hypersonic shock wave - laminar boundary layer interactions

NASA Astrophysics Data System (ADS)

Kianvashrad, N.; Knight, D.

2017-06-01

The capability of the Navier-Stokes equations with a perfect gas model for simulation of hypersonic shock wave - laminar boundary layer interactions is assessed. The configuration is a hollow cylinder flare. The experimental data were obtained by Calspan-University of Buffalo (CUBRC) for total enthalpies ranging from 5.07 to 21.85 MJ/kg. Comparison of the computed and experimental surface pressure and heat transfer is performed and the computed §ow¦eld structure is analyzed.

Coarse-grained model for colloidal protein interactions, B(22), and protein cluster formation.

PubMed

Blanco, Marco A; Sahin, Erinc; Robinson, Anne S; Roberts, Christopher J

2013-12-19

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semiquantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work (Grüenberger et al., J. Phys. Chem. B 2013, 117, 763), this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental value of B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-Crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependence on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids/surface patches that form interprotein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important.

Coarse-Grained Model for Colloidal Protein Interactions, B22, and Protein Cluster Formation

PubMed Central

Blanco, Marco A.; Sahin, Eric; Robinson, Anne S.; Roberts, Christopher J.

2014-01-01

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semi-quantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work, this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental values of the B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependance on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids / surface patches that form inter-protein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important. PMID:24289039

Mechanics of the scrolling and folding of graphene.

PubMed

Li, Hao; Li, Ming; Kang, Zhan

2018-06-15

The competition between the out-of-plane rigidity and the van der Waals interaction leads to the scrolled and folded structural configurations of graphene. These configuration changes, as compared with the initially planar geometry, significantly affect the electronic, optical and mechanical properties of graphene, promising exciting applications in graphene-nanoelectronics. We propose a finite-deformation theoretical model, in which no presumed assumptions on the geometries of deformed configurations are required. Both the predicted deformed profiles and the critical conditions show great agreements with molecular dynamics simulations results when compared with existing studies with simple geometrical assumptions. Moreover, MD simulations are performed to explore the morphology transitions between different configurations. It is observed that the folded configuration is energetically favorable for a short graphene sheet, while a long graphene sheet tends to scroll. Of particular interest, we observe the morphology transition from a Fermat scroll to the Archimedean scroll for the bi-scrolled graphene. These findings are useful for understanding the stability of graphene and may provide guidance to the design of programmable graphene-nanoelectronics.

Mechanics of the scrolling and folding of graphene

NASA Astrophysics Data System (ADS)

Li, Hao; Li, Ming; Kang, Zhan

2018-06-01

The competition between the out-of-plane rigidity and the van der Waals interaction leads to the scrolled and folded structural configurations of graphene. These configuration changes, as compared with the initially planar geometry, significantly affect the electronic, optical and mechanical properties of graphene, promising exciting applications in graphene-nanoelectronics. We propose a finite-deformation theoretical model, in which no presumed assumptions on the geometries of deformed configurations are required. Both the predicted deformed profiles and the critical conditions show great agreements with molecular dynamics simulations results when compared with existing studies with simple geometrical assumptions. Moreover, MD simulations are performed to explore the morphology transitions between different configurations. It is observed that the folded configuration is energetically favorable for a short graphene sheet, while a long graphene sheet tends to scroll. Of particular interest, we observe the morphology transition from a Fermat scroll to the Archimedean scroll for the bi-scrolled graphene. These findings are useful for understanding the stability of graphene and may provide guidance to the design of programmable graphene-nanoelectronics.

Microprocessors: Laboratory Simulation of Industrial Control Applications.

ERIC Educational Resources Information Center

Gedeon, David V.

1981-01-01

Describes a course to make technical managers more aware of computer technology and how data loggers, programmable controllers, and larger computer systems interact in a hierarchical configuration of manufacturing process control. (SK)

Operating system for a real-time multiprocessor propulsion system simulator. User's manual

NASA Technical Reports Server (NTRS)

Cole, G. L.

1985-01-01

The NASA Lewis Research Center is developing and evaluating experimental hardware and software systems to help meet future needs for real-time, high-fidelity simulations of air-breathing propulsion systems. Specifically, the real-time multiprocessor simulator project focuses on the use of multiple microprocessors to achieve the required computing speed and accuracy at relatively low cost. Operating systems for such hardware configurations are generally not available. A real time multiprocessor operating system (RTMPOS) that supports a variety of multiprocessor configurations was developed at Lewis. With some modification, RTMPOS can also support various microprocessors. RTMPOS, by means of menus and prompts, provides the user with a versatile, user-friendly environment for interactively loading, running, and obtaining results from a multiprocessor-based simulator. The menu functions are described and an example simulation session is included to demonstrate the steps required to go from the simulation loading phase to the execution phase.

Simulation Environment for Orion Launch Abort System Control Design Studies

NASA Technical Reports Server (NTRS)

McMinn, J. Dana; Jackson, E. Bruce; Christhilf, David M.

2007-01-01

The development and use of an interactive environment to perform control system design and analysis of the proposed Crew Exploration Vehicle Launch Abort System is described. The environment, built using a commercial dynamic systems design package, includes use of an open-source configuration control software tool and a collaborative wiki to coordinate between the simulation developers, control law developers and users. A method for switching between multiple candidate control laws and vehicle configurations is described. Aerodynamic models, especially in a development program, change rapidly, so a means for automating the implementation of new aerodynamic models is described.

VASA: Interactive Computational Steering of Large Asynchronous Simulation Pipelines for Societal Infrastructure.

PubMed

Ko, Sungahn; Zhao, Jieqiong; Xia, Jing; Afzal, Shehzad; Wang, Xiaoyu; Abram, Greg; Elmqvist, Niklas; Kne, Len; Van Riper, David; Gaither, Kelly; Kennedy, Shaun; Tolone, William; Ribarsky, William; Ebert, David S

2014-12-01

We present VASA, a visual analytics platform consisting of a desktop application, a component model, and a suite of distributed simulation components for modeling the impact of societal threats such as weather, food contamination, and traffic on critical infrastructure such as supply chains, road networks, and power grids. Each component encapsulates a high-fidelity simulation model that together form an asynchronous simulation pipeline: a system of systems of individual simulations with a common data and parameter exchange format. At the heart of VASA is the Workbench, a visual analytics application providing three distinct features: (1) low-fidelity approximations of the distributed simulation components using local simulation proxies to enable analysts to interactively configure a simulation run; (2) computational steering mechanisms to manage the execution of individual simulation components; and (3) spatiotemporal and interactive methods to explore the combined results of a simulation run. We showcase the utility of the platform using examples involving supply chains during a hurricane as well as food contamination in a fast food restaurant chain.

Driver responses to differing urban work zone configurations.

PubMed

Morgan, J F; Duley, A R; Hancock, P A

2010-05-01

This study reports the results of a simulator-based assessment of driver response to two different urban highway work zone configurations. One configuration represented an existing design which was contrasted with a second configuration that presented a reduced taper length prototype work zone design. Twenty-one drivers navigated the two different work zones in two different conditions, one with and one without a lead vehicle; in this case a bus. Measures of driver speed, braking, travel path, and collision frequency were recorded. Drivers navigated significantly closer to the boundary of the work area in the reduced taper length design. This proximity effect was moderated by the significant interaction between lead vehicle and taper length and such interactive effects were also observed for driver speed at the end of the work zone and the number of collisions observed within the work zone itself. These results suggest that reduced taper length poses an increase in risk to both drivers and work zone personnel, primarily when driver anticipation is reduced by foreshortened viewing distances. Increase in such risk is to a degree offset by the reduction of overall exposure to the work zone that a foreshortened taper creates. The benefits and limitations to a simulation-based approach to the assessment and prediction of driver behavior in different work zone configurations are also discussed. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Tropical Cyclone Activity in the High-Resolution Community Earth System Model and the Impact of Ocean Coupling

NASA Astrophysics Data System (ADS)

Li, Hui; Sriver, Ryan L.

2018-01-01

High-resolution Atmosphere General Circulation Models (AGCMs) are capable of directly simulating realistic tropical cyclone (TC) statistics, providing a promising approach for TC-climate studies. Active air-sea coupling in a coupled model framework is essential to capturing TC-ocean interactions, which can influence TC-climate connections on interannual to decadal time scales. Here we investigate how the choices of ocean coupling can affect the directly simulated TCs using high-resolution configurations of the Community Earth System Model (CESM). We performed a suite of high-resolution, multidecadal, global-scale CESM simulations in which the atmosphere (˜0.25° grid spacing) is configured with three different levels of ocean coupling: prescribed climatological sea surface temperature (SST) (ATM), mixed layer ocean (SLAB), and dynamic ocean (CPL). We find that different levels of ocean coupling can influence simulated TC frequency, geographical distributions, and storm intensity. ATM simulates more storms and higher overall storm intensity than the coupled simulations. It also simulates higher TC track density over the eastern Pacific and the North Atlantic, while TC tracks are relatively sparse within CPL and SLAB for these regions. Storm intensification and the maximum wind speed are sensitive to the representations of local surface flux feedbacks in different coupling configurations. Key differences in storm number and distribution can be attributed to variations in the modeled large-scale climate mean state and variability that arise from the combined effect of intrinsic model biases and air-sea interactions. Results help to improve our understanding about the representation of TCs in high-resolution coupled Earth system models, with important implications for TC-climate applications.

Contributions of Uncertainty in Droplet Nucleation to the Indirect Effect in Global Models

NASA Astrophysics Data System (ADS)

Rothenberg, D. A.; Wang, C.; Avramov, A.

2016-12-01

Anthropogenic aerosol perturbations to clouds and climate (the indirect effect, or AIE) contribute significant uncertainty towards understanding contemporary climate change. Despite refinements over the past two decades, modern global aerosol-climate models widely disagree on the magnitude of AIE, and wholly disagree with satellite estimates. Part of the spread in estimates of AIE arises from a lack of constraints on what exactly comprised the pre-industrial atmospheric aerosol burden, but another component is attributable to inter-model differences in simulating the chain of aerosol-cloud-precipitation processes which ultimately produce the indirect effect. Thus, one way to help constrain AIE is to thoroughly investigate the differences in aerosol-cloud processes and interactions occurring in these models. We have configured one model, the CESM/MARC, with a suite of parameterizations affecting droplet activation. Each configuration produces similar climatologies with respect to precipitation and cloud macrophysics, but shows different sensitivies to aerosol perturbation - up to 1 W/m^2 differences in AIE. Regional differences in simulated aerosol-cloud interactions, especially in marine regions with little anthropogenic pollution, contribute to the spread in these AIE estimates. The baseline pre-industrial droplet number concentration in marine regions dominated by natural aerosol strongly predicts the magnitude of each model's AIE, suggesting that targeted observations of cloud microphysical properties across different cloud regimes and their sensitivity to aerosol influences could help provide firm constraints and targets for models. Additionally, we have performed supplemental fully-coupled (atmosphere/ocean) simulations with each model configuration, allowing the model to relax to equilibrium following a change in aerosol emissions. These simulations allow us to assess the slower-timescale responses to aerosol perturbations. The spread in fast model responses (which produce the noted changes in indirect effect or forcing) gives rise to large differences in the equilibrium climate state of each configuration. We show that these changes in equilibrium climate state have implications for AIE estimates from model configurations tuned to the present-day climate.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

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

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

Influence of valine enantiomer configuration on the molecular dynamics simulation of their separation by β-cyclodextrin

NASA Astrophysics Data System (ADS)

Alvira, Elena

2017-07-01

The influence of enantiomeric configurations on the separation of valine by β-cyclodextrin with different solvents, is analysed by a molecular dynamics simulation at constant temperature. Different methods to select the initial dispositions of valine enantiomers in the trajectories are proposed, and their influence on the interaction energy, residence time, elution order and capacity to form inclusion complexes is studied. The residence time is the most influenced quantity, whereas the capacity to form inclusion complexes is hardly affected by enantiomeric dispositions. In any case, guests tend to locate in the same areas of β-cyclodextrin but with different orientations according to disposition.

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method [Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI Method

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

Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.

Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less

Differential Interaction of Antimicrobial Peptides with Lipid Structures Studied by Coarse-Grained Molecular Dynamics Simulations.

PubMed

Balatti, Galo E; Ambroggio, Ernesto E; Fidelio, Gerardo D; Martini, M Florencia; Pickholz, Mónica

2017-10-20

In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means of extensive molecular dynamics simulations. By using a coarse-grained (CG) model within the MARTINI force field; we simulated the peptide-lipid system from three different initial configurations: (a) peptides in water in the presence of a pre-equilibrated lipid bilayer; (b) peptides inside the hydrophobic core of the membrane; and (c) random configurations that allow self-assembled molecular structures. This last approach allowed us to sample the structural space of the systems and consider cooperative effects. The peptides used in our simulations are aurein 1.2 and maculatin 1.1; two well-known antimicrobial peptides from the Australian tree frogs; and molecules that present different membrane-perturbing behaviors. Our results showed differential behaviors for each type of peptide seen in a different organization that could guide a molecular interpretation of the experimental data. While both peptides are capable of forming membrane aggregates; the aurein 1.2 ones have a pore-like structure and exhibit a higher level of organization than those conformed by maculatin 1.1. Furthermore; maculatin 1.1 has a strong tendency to form clusters and induce curvature at low peptide-lipid ratios. The exploration of the possible lipid-peptide structures; as the one carried out here; could be a good tool for recognizing specific configurations that should be further studied with more sophisticated methodologies.

Numerical Study of Steady and Unsteady Canard-Wing-Body Aerodynamics

NASA Technical Reports Server (NTRS)

Eugene, L. Tu

1996-01-01

The use of canards in advanced aircraft for control and improved aerodynamic performance is a topic of continued interest and research. In addition to providing maneuver control and trim, the influence of canards on wing aerodynamics can often result in increased maximum lift and decreased trim drag. In many canard-configured aircraft, the main benefits of canards are realized during maneuver or other dynamic conditions. Therefore, the detailed study and understanding of canards requires the accurate prediction of the non-linear unsteady aerodynamics of such configurations. For close-coupled canards, the unsteady aerodynamic performance associated with the canard-wing interaction is of particular interest. The presence of a canard in close proximity to the wing results in a highly coupled canard-wing aerodynamic flowfield which can include downwash/upwash effects, vortex-vortex interactions and vortex-surface interactions. For unsteady conditions, these complexities of the canard-wing flowfield are further increased. The development and integration of advanced computational technologies provide for the time-accurate Navier-Stokes simulations of the steady and unsteady canard-wing-body flox,fields. Simulation, are performed for non-linear flight regimes at transonic Mach numbers and for a wide range of angles of attack. For the static configurations, the effects of canard positioning and fixed deflection angles on aerodynamic performance and canard-wing vortex interaction are considered. For non-static configurations, the analyses of the canard-wing body flowfield includes the unsteady aerodynamics associated with pitch-up ramp and pitch oscillatory motions of the entire geometry. The unsteady flowfield associated with moving canards which are typically used as primary control surfaces are considered as well. The steady and unsteady effects of the canard on surface pressure integrated forces and moments, and canard-wing vortex interaction are presented in detail including the effects of the canard on the static and dynamic stability characteristics. The current study provides an understanding of the steady and unsteady canard-wing-body flowfield. Emphasis is placed on the effects of the canard on aerodynamic performance as well as the detailed flow physics of the canard-wing flowfield interactions. The computational tools developed to accurately predict the time-accurate flowfield of moving canards provides for the capability of coupled fluids-controls simulations desired in the detailed design and analysis of advanced aircraft.

On applications of chimera grid schemes to store separation

NASA Technical Reports Server (NTRS)

Cougherty, F. C.; Benek, J. A.; Steger, J. L.

1985-01-01

A finite difference scheme which uses multiple overset meshes to simulate the aerodynamics of aircraft/store interaction and store separation is described. In this chimera, or multiple mesh, scheme, a complex configuration is mapped using a major grid about the main component of the configuration, and minor overset meshes are used to map each additional component such as a store. As a first step in modeling the aerodynamics of store separation, two dimensional inviscid flow calculations were carried out in which one of the minor meshes is allowed to move with respect to the major grid. Solutions of calibrated two dimensional problems indicate that allowing one mesh to move with respect to another does not adversely affect the time accuracy of an unsteady solution. Steady, inviscid three dimensional computations demonstrate the capability to simulate complex configurations, including closely packed multiple bodies.

Directed self-assembly of diblock copolymers in cylindrical confinement: effect of underfilling and air-polymer interactions on configurations

NASA Astrophysics Data System (ADS)

Carpenter, Corinne L.; Delaney, Kris T.; Laachi, Nabil; Fredrickson, Glenn H.

2015-03-01

Directed self-assembly (DSA) of block copolymers has attracted attention for its use as a simple, cost- effective patterning tool for creating vertical interconnect access (VIA) channels in nanoelectronic devices.1, 2 This technique supplements existing lithographic technologies to allow for the creation of high-resolution cylindrical holes whose diameter and placement can be precisely controlled. In this study, we use self-consistent field theory (SCFT) simulations to investigate the equilibrium configurations of under-filled DSA systems with air-polymer interactions. We report on a series of SCFT simulations of our three species (PMMA-b-PS diblock and air) model in cylindrical confinement to explore the role of template diameter, under-fill fraction (i.e. volume fraction of air), air-polymer surface interaction and polymer-side wall/substrate interactions on equilibrium morphologies in an under-filled template with a free top surface. We identify parameters and system configurations where a meniscus appears and explore cases with PMMA-attractive, PS-attractive, and all-neutral walls to understand the effects of wall properties on meniscus geometry and DSA morphology. An important outcome is an understanding of the parameters that control the contact angle of the meniscus with the wall, as it is one of the simplest quantitative measures of the meniscus shape. Ultimately, we seek to identify DSA formulations, templates, and surface treatments with predictable central cylinder diameter and a shallow contact angle, as these factors would facilitate broad process windows and ease of manufacturing.

Exponentially more precise quantum simulation of fermions in the configuration interaction representation

NASA Astrophysics Data System (ADS)

Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

2018-01-01

We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

Deployment Simulation Methods for Ultra-Lightweight Inflatable Structures

NASA Technical Reports Server (NTRS)

Wang, John T.; Johnson, Arthur R.

2003-01-01

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

Domain modeling and grid generation for multi-block structured grids with application to aerodynamic and hydrodynamic configurations

NASA Technical Reports Server (NTRS)

Spekreijse, S. P.; Boerstoel, J. W.; Vitagliano, P. L.; Kuyvenhoven, J. L.

1992-01-01

About five years ago, a joint development was started of a flow simulation system for engine-airframe integration studies on propeller as well as jet aircraft. The initial system was based on the Euler equations and made operational for industrial aerodynamic design work. The system consists of three major components: a domain modeller, for the graphical interactive subdivision of flow domains into an unstructured collection of blocks; a grid generator, for the graphical interactive computation of structured grids in blocks; and a flow solver, for the computation of flows on multi-block grids. The industrial partners of the collaboration and NLR have demonstrated that the domain modeller, grid generator and flow solver can be applied to simulate Euler flows around complete aircraft, including propulsion system simulation. Extension to Navier-Stokes flows is in progress. Delft Hydraulics has shown that both the domain modeller and grid generator can also be applied successfully for hydrodynamic configurations. An overview is given about the main aspects of both domain modelling and grid generation.

Towards a Comprehensive Computational Simulation System for Turbomachinery

NASA Technical Reports Server (NTRS)

Shih, Ming-Hsin

1994-01-01

The objective of this work is to develop algorithms associated with a comprehensive computational simulation system for turbomachinery flow fields. This development is accomplished in a modular fashion. These modules includes grid generation, visualization, network, simulation, toolbox, and flow modules. An interactive grid generation module is customized to facilitate the grid generation process associated with complicated turbomachinery configurations. With its user-friendly graphical user interface, the user may interactively manipulate the default settings to obtain a quality grid within a fraction of time that is usually required for building a grid about the same geometry with a general-purpose grid generation code. Non-Uniform Rational B-Spline formulations are utilized in the algorithm to maintain geometry fidelity while redistributing grid points on the solid surfaces. Bezier curve formulation is used to allow interactive construction of inner boundaries. It is also utilized to allow interactive point distribution. Cascade surfaces are transformed from three-dimensional surfaces of revolution into two-dimensional parametric planes for easy manipulation. Such a transformation allows these manipulated plane grids to be mapped to surfaces of revolution by any generatrix definition. A sophisticated visualization module is developed to al-low visualization for both grid and flow solution, steady or unsteady. A network module is built to allow data transferring in the heterogeneous environment. A flow module is integrated into this system, using an existing turbomachinery flow code. A simulation module is developed to combine the network, flow, and visualization module to achieve near real-time flow simulation about turbomachinery geometries. A toolbox module is developed to support the overall task. A batch version of the grid generation module is developed to allow portability and has been extended to allow dynamic grid generation for pitch changing turbomachinery configurations. Various applications with different characteristics are presented to demonstrate the success of this system.

Simulation of Tip-Sample Interaction in the Atomic Force Microscope

NASA Technical Reports Server (NTRS)

Good, Brian S.; Banerjea, Amitava

1994-01-01

Recent simulations of the interaction between planar surfaces and model Atomic Force Microscope (AFM) tips have suggested that there are conditions under which the tip may become unstable and 'avalanche' toward the sample surface. Here we investigate via computer simulation the stability of a variety of model AFM tip configurations with respect to the avalanche transition for a number of fcc metals. We perform Monte-Carlo simulations at room temperature using the Equivalent Crystal Theory (ECT) of Smith and Banerjea. Results are compared with recent experimental results as well as with our earlier work on the avalanche of parallel planar surfaces. Our results on a model single-atom tip are in excellent agreement with recent experiments on tunneling through mechanically-controlled break junctions.

Creation and Annihilation of Skyrmions in the Frustrated Magnets with Competing Exchange Interactions.

PubMed

Hu, Yong; Chi, Xiaodan; Li, Xuesi; Liu, Yan; Du, An

2017-11-22

In triangular-lattice magnets, the coexistence of third-neighbor antiferromagnetic and nearest-neighbor ferromagnetic exchange interactions can induce rich magnetic phases including noncoplanar skyrmion crystals. Based on Monte Carlo simulation, we studied the dependence of magnetic phase transition on exchange interaction strength. Under the consideration of uniaxial anisotropy and magnetic field both perpendicular to the film plane, a large antiferromagnetic exchange interaction induces a high frustration. When the value of antiferromagnetic exchange interaction is one and a half times larger than the ferromagnetic one, a magnetic phase composed of canting spin stripes, never observed in the chiral magnets, forms. Interestingly, different canting spin stripes along three 120 degree propagation directions may coexist randomly in a magnetic phase, attesting that the canting spin stripes are three-fold degenerate states akin to helices and the multiple state of canting spin stripes is a circular configuration with zero skyrmion charge number. Moreover, skyrmions and antiskyrmions can be observed simultaneously in the configuration at the low temperature nearly close to 0 K, and their configuration and diameter properties are discussed. Finally, the mechanisms of skyrmion creation and annihilation are properly interpreted by comparing exchange and Zeeman energy terms.

Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces

NASA Astrophysics Data System (ADS)

Perry, Thomas D.; Cygan, Randall T.; Mitchell, Ralph

2006-07-01

Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these cation-organic interactions are well suited for predictive molecular modeling and the analysis of conformation and configuration of polysaccharides and their influence on cation binding. In this study, alginic acid was chosen as a model polymer system and representative disaccharide and polysaccharide subunits were developed. Molecular dynamics simulation of the torsion angles of the ether linkage between various monomeric subunits identified local and global energy minima for selected disaccharides. The simulations indicate stable disaccharide configurations and a common global energy minimum for all disaccharide models at Φ = 274 ± 7°, Ψ = 227 ± 5°, where Φ and Ψ are the torsion angles about the ether linkage. The ability of disaccharide subunits to bind calcium ions and to associate with the (101¯4) surface of calcite was also investigated. Molecular models of disaccharide interactions with calcite provide binding energy differences for conformations that are related to the proximity and residence densities of the electron-donating moieties with calcium ions on the calcite surface, which are controlled, in part, by the torsion of the ether linkage between monosaccharide units. Dynamically optimized configurations for polymer alginate models with calcium ions were also derived.

Model Validation for Propulsion - On the TFNS and LES Subgrid Models for a Bluff Body Stabilized Flame

NASA Technical Reports Server (NTRS)

Wey, Thomas

2017-01-01

This paper summarizes the reacting results of simulating a bluff body stabilized flame experiment of Volvo Validation Rig using a releasable edition of the National Combustion Code (NCC). The turbulence models selected to investigate the configuration are the sub-grid scaled kinetic energy coupled large eddy simulation (K-LES) and the time-filtered Navier-Stokes (TFNS) simulation. The turbulence chemistry interaction used is linear eddy mixing (LEM).

Numerical Investigation of Compressor Non-Synchronous Vibration with Full Annulus Rotor-Stator Interaction

NASA Astrophysics Data System (ADS)

Espinal, Daniel

The objective of this research is to investigate and confirm the periodicity of the Non-Synchronous Vibration (NSV) mechanism of a GE axial compressor with a full-annulus simulation. A second objective is to develop a high fidelity single-passage tool with time-accurate unsteady capabilities able to capture rotor-stator interactions and NSV excitation response. A high fidelity methodology for axial turbomachinery simulation is developed using the low diffusion shock-capturing Riemann solver with high order schemes, the Spalart-Allmaras turbulence closure model, the fully conservative unsteady sliding BC for rotor-stator interaction with extension to full-annulus and single-passage configurations, and the phase lag boundary conditions applied to rotor-stator interface and circumferential BC. A URANS solver is used and captures the NSV flow excitation frequency of 2439 Hz, which agrees reasonably well with the measured NSV frequency of 2600 Hz from strain gage test data. It is observed that the circumferentially traveling vortex formed in the vicinity of the rotor tip propagates at the speed of a non-engine order frequency and causes the NSV. The vortex travels along the suction surface of the blade and crosses the passage outlet near blade trailing edge. Such a vortex motion trajectory repeats in each blade passage and generates two low pressure regions due to the vortex core positions, one at the leading edge and one at the trailing edge, both are oscillating due to the vortex coming and leaving. These two low pressure regions create a pair of coupling forces that generates a torsion moment causing NSV. The full-annulus simulation shows that the circumferentially traveling vortex has fairly periodical behavior and is a full annulus structure. Also, frequencies below the NSV excitation frequency of 2439 Hz with large amplitudes in response to flow-separation related phenomena are present. This behavior is consistent with experimental measurements. For circumferentially averaged parameters like total pressure ratio, NSV is observed to have an effect, particularly at radial locations above 70% span. Therefore, to achieve similar or better total pressure ratio a design with a smaller loading of the upper blade span and a higher loading of the mid blade spans should be considered. A fully-conservative sliding interface boundary condition (BC) is implemented with phase-lag capabilities using the Direct Store method for single-passage simulations. Also Direct Store phase-lag was applied to the circumferential BCs to enforce longer disturbance wavelengths. The unsteady simulation using single-blade-passage with periodic BC for an inlet guide vane (IGV)-rotor configuration captures a 2291 Hz NSV excitation frequency and an IGV-rotor-stator configuration predicts a 2365 Hz NSV excitation frequency with a significantly higher amplitude above 90% span. This correlates closely to the predicted NSV excitation frequency of 2439 Hz for the full-annulus configuration. The two-blade-row configuration exhibits the same vortex structures captured in the full-annulus study. The three-blade-row configuration only captures a tip vortex shedding at the leading edge, which can be attributed to the reflective nature of the BCs causing IGV-rotor-stator interactions to be augmented, becoming dominant and shifting NSV excitation response to engine order regime. Phase-lag simulations with a Nodal Diameter (ND) of 5 is enforced for the circumferential BCs for the three-blade-row configuration, and the results exactly matched the frequency response and flow structures of the periodic simulation, illustrating the small effect that phase-lag has on strongly periodic flow disturbances. A ND of 7 is enforced at the sliding interface, however the NSV excitation completely disappears and only the wake propagation from IGV-Rotor-Stator interactions are captured. Rotor blade passage exhibits a circumferentially travelling vortex similar to those observed in the full-annulus and two-blade-row simulations. This can occur when the rotating instability responsible for the NSV no longer maintains a pressure variation with a characteristic frequency signature as it rotates relative to the rotor rotation, and now has become the beginning of a spike-type stall cell. In this scenario the travelling vortex has become evidence of part-stall of the upper spans of the rotor blade, but stalling is contained maintaining stable operation. In conclusion, an efficient method of capturing NSV excitation has been proposed in a high-fidelity manner, where only 2% of the computational resources used in a full-annulus simulation are required for an accurate single-blade-passage multi-stage simulation.

Scaling analysis and SE simulation of the tilted cylinder-interface capillary interaction

NASA Astrophysics Data System (ADS)

Gao, S. Q.; Zhang, X. Y.; Zhou, Y. H.

2018-06-01

The capillary interaction induced by a tilted cylinder and interface is the basic configuration of many complex systems, such as micro-pillar arrays clustering, super-hydrophobicity of hairy surface, water-walking insects, and fiber aggregation. We systematically analyzed the scaling laws of tilt angle, contact angle, and cylinder radius on the contact line shape by SE simulation and experiment. The following in-depth analysis of the characteristic parameters (shift, stretch and distortion) of the deformed contact lines reveals the self-similar shape of contact line. Then a general capillary force scaling law is proposed to incredibly grasp all the simulated and experimental data by a quite straightforward ellipse approximation approach.

Control Law-Control Allocation Interaction: F/A-18 PA Simulation Test - Bed

NASA Technical Reports Server (NTRS)

Durham, Wayne; Nelson, Mark

2001-01-01

This report documents the first stage of research into Control Law - Control Allocation Interactions. A three-year research effort was originally proposed: 1. Create a desktop flight simulation environment under which experiments related to the open questions may be conducted. 2. Conduct research to determine which aspects of control allocation have impact upon control law design that merits further research. 3. Conduct research into those aspects of control allocation identified above, and their impacts upon control law design. Simulation code was written utilizing the F/A-18 airframe in the power approach (PA) configuration. A dynamic inversion control law was implemented and used to drive a state-of-the-art control allocation subroutine.

An investigation of bleed configurations and their effect on shock wave/boundary layer interactions

NASA Technical Reports Server (NTRS)

Hamed, Awatef

1995-01-01

The design of high efficiency supersonic inlets is a complex task involving the optimization of a number of performance parameters such as pressure recovery, spillage, drag, and exit distortion profile, over the flight Mach number range. Computational techniques must be capable of accurately simulating the physics of shock/boundary layer interactions, secondary corner flows, flow separation, and bleed if they are to be useful in the design. In particular, bleed and flow separation, play an important role in inlet unstart, and the associated pressure oscillations. Numerical simulations were conducted to investigate some of the basic physical phenomena associated with bleed in oblique shock wave boundary layer interactions that affect the inlet performance.

Envelope detection using temporal magnetization dynamics of resonantly interacting spin-torque oscillator

NASA Astrophysics Data System (ADS)

Nakamura, Y.; Nishikawa, M.; Osawa, H.; Okamoto, Y.; Kanao, T.; Sato, R.

2018-05-01

In this article, we propose the detection method of the recorded data pattern by the envelope of the temporal magnetization dynamics of resonantly interacting spin-torque oscillator on the microwave assisted magnetic recording for three-dimensional magnetic recording. We simulate the envelope of the waveform from recorded dots with the staggered magnetization configuration, which are calculated by using a micromagnetic simulation. We study the data detection methods for the envelope and propose a soft-output Viterbi algorithm (SOVA) for partial response (PR) system as a signal processing system for three dimensional magnetic recording.

Numerical Simulation of High-Speed Combustion Processes in Scramjet Configurations

NASA Astrophysics Data System (ADS)

Potturi, Amarnatha Sarma

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

Multiscale Molecular Dynamics Simulations of Beta-Amyloid Interactions with Neurons

NASA Astrophysics Data System (ADS)

Qiu, Liming; Vaughn, Mark; Cheng, Kelvin

2012-10-01

Early events of human beta-amyloid protein interactions with cholesterol-containing membranes are critical to understanding the pathogenesis of Alzheimer's disease (AD) and to exploring new therapeutic interventions of AD. Atomistic molecular dynamics (AMD) simulations have been extensively used to study the protein-lipid interaction at high atomic resolutions. However, traditional MD simulations are not efficient in sampling the phase space of complex lipid/protein systems with rugged free energy landscapes. Meanwhile, coarse-grained MD (CGD) simulations are efficient in the phase space sampling but suffered from low spatial resolutions and from the fact that the energy landscapes are not identical to those of the AMD. Here, a multiscale approach was employed to simulate the protein-lipid interactions of beta-amyloid upon its release from proteolysis residing in the neuronal membranes. We utilized a forward (AMD to CGD) and reverse (CGD-AMD) strategy to explore new transmembrane and surface protein configuration and evaluate the stabilization mechanisms by measuring the residue-specific protein-lipid or protein conformations. The detailed molecular interactions revealed in this multiscale MD approach will provide new insights into understanding the early molecular events leading to the pathogenesis of AD.

DSMC Simulations of Hypersonic Flows With Shock Interactions and Validation With Experiments

NASA Technical Reports Server (NTRS)

Moss, James N.; Bird, Graeme A.

2004-01-01

The capabilities of a relatively new direct simulation Monte Carlo (DSMC) code are examined for the problem of hypersonic laminar shock/shock and shock/boundary layer interactions, where boundary layer separation is an important feature of the flow. Flow about two model configurations is considered, where both configurations (a biconic and a hollow cylinder-flare) have recent published experimental measurements. The computations are made by using the DS2V code of Bird, a general two-dimensional/axisymmetric time accurate code that incorporates many of the advances in DSMC over the past decade. The current focus is on flows produced in ground-based facilities at Mach 12 and 16 test conditions with nitrogen as the test gas and the test models at zero incidence. Results presented highlight the sensitivity of the calculations to grid resolutions, sensitivity to physical modeling parameters, and comparison with experimental measurements. Information is provided concerning the flow structure and surface results for the extent of separation, heating, pressure, and skin friction.

DSMC Simulations of Hypersonic Flows With Shock Interactions and Validation With Experiments

NASA Technical Reports Server (NTRS)

Moss, James N.; Bird, Graeme A.

2004-01-01

The capabilities of a relatively new direct simulation Monte Carlo (DSMC) code are examined for the problem of hypersonic laminar shock/shock and shock/boundary layer interactions, where boundary layer separation is an important feature of the flow. Flow about two model configurations is considered, where both configurations (a biconic and a hollow cylinder-flare) have recent published experimental measurements. The computations are made by using the DS2V code of Bird, a general two-dimensional/axisymmetric time accurate code that incorporates many of the advances in DSMC over the past decade. The current focus is on flows produced in ground-based facilities at Mach 12 and 16 test conditions with nitrogen as the test gas and the test models at zero incidence. Results presented highlight the sensitivity of the calculations to grid resolution, sensitivity to physical modeling parameters, and comparison with experimental measurements. Information is provided concerning the flow structure and surface results for the extent of separation, heating, pressure, and skin friction.

DSMC Simulation of Separated Flows About Flared Bodies at Hypersonic Conditions

NASA Technical Reports Server (NTRS)

Moss, James N.

2000-01-01

This paper describes the results of a numerical study of interacting hypersonic flows at conditions that can be produced in ground-based test facilities. The computations are made with the direct simulation Monte Carlo (DSMC) method of Bird. The focus is on Mach 10 flows about flared axisymmetric configurations, both hollow cylinder flares and double cones. The flow conditions are those for which experiments have been or will be performed in the ONERA R5Ch low-density wind tunnel and the Calspan-University of Buffalo Research Center (CUBRC) Large Energy National Shock (LENS) tunnel. The range of flow conditions, model configurations, and model sizes provides a significant range of shock/shock and shock/boundary layer interactions at low Reynolds number conditions. Results presented will highlight the sensitivity of the calculations to grid resolution, contrast the differences in flow structure for hypersonic cold flows and those of more energetic but still low enthalpy flows, and compare the present results with experimental measurements for surface heating, pressure, and extent of separation.

Design of Interactively Time-Pulsed Microfluidic Mixers in Microchips using Numerical Simulation

NASA Astrophysics Data System (ADS)

Fu, Lung-Ming; Tsai, Chien-Hsiung

2007-01-01

In this paper, we propose a novel technique in which driving voltages are applied interactively to the respective inlet fluid flows of three configurations of a microfluidic device, namely T-shaped, double-T-shaped, and double-cross-shaped configurations, to induce electroosmotic flow (EOF) velocity variations in such a way as to develop a rapid mixing effect in the microchannel. In these configurations a microfluidic mixer apply only one electrokinetic driving force, which drives the sample fluids and simultaneously produces a periodic switching frequency. It requires no other external driving force to induce perturbations to the flow field. The effects of the main applied electric field, the interactive frequency, and the pullback electric field on the mixing performance are thoroughly examined numerically. The optimal interactive frequency range for a given set of micromixer parameters is identified for each type of control mode. The numerical results confirm that micromixers operating at an optimal interactive frequency are capable of delivering a significantly enhanced mixing performance. Furthermore, it is shown that the optimal interactive frequency depends upon the magnitude of the main applied electric field. The interactively pulsed mixers developed in this study have a strong potential for use in lab-on-a-chip systems. They involve a simpler fabrication process than either passive or active on-chip mixers and require less human intervention in operation than their bulky external counterparts.

Average structure and local configuration of excess oxygen in UO(2+x).

PubMed

Wang, Jianwei; Ewing, Rodney C; Becker, Udo

2014-03-19

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO(2+x). Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO(2+x) involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO(2+x).

Orion Launch Abort Vehicle Attitude Control Motor Testing

NASA Technical Reports Server (NTRS)

Murphy, Kelly J.; Brauckmann, Gregory J.; Paschal, Keith B.; Chan, David T.; Walker, Eric L.; Foley, Robert; Mayfield, David; Cross, Jared

2011-01-01

Current Orion Launch Abort Vehicle (LAV) configurations use an eight-jet, solid-fueled Attitude Control Motor (ACM) to provide required vehicle control for all proposed abort trajectories. Due to the forward position of the ACM on the LAV, it is necessary to assess the effects of jet-interactions (JI) between the various ACM nozzle plumes and the external flow along the outside surfaces of the vehicle. These JI-induced changes in flight control characteristics must be accounted for in developing ACM operations and LAV flight characteristics. A test program to generate jet interaction aerodynamic increment data for multiple LAV configurations was conducted in the NASA Ames and NASA Langley Unitary Plan Wind Tunnels from August 2007 through December 2009. Using cold air as the simulant gas, powered subscale models were used to generate interaction data at subsonic, transonic, and supersonic test conditions. This paper presents an overview of the complete ACM JI experimental test program for Orion LAV configurations, highlighting ACM system modeling, nozzle scaling assumptions, experimental test techniques, and data reduction methodologies. Lessons learned are discussed, and sample jet interaction data are shown. These data, in conjunction with computational predictions, were used to create the ACM JI increments for all relevant flight databases.

Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations

NASA Astrophysics Data System (ADS)

Yuan, Xuebo; Wang, Youshan

2018-02-01

Carbon nanotubes (CNTs) can undergo collapse from the ordinary cylindrical configurations to bilayer ribbons when adhered on substrates. In this study, the collapsed adhesion of CNTs on the silicon substrates is investigated using both classical molecular dynamics (MD) simulations and continuum analysis. The governing equations and transversality conditions are derived based on the minimum potential energy principle and the energy-variational method, considering both the van der Waals interactions between CNTs and substrates and those inside CNTs. Closed-form solutions for the collapsed configuration are obtained which show good agreement with the results of MD simulations. The stability of adhesive configurations is investigated by analyzing the energy states. It is found that the adhesive states of single-walled CNTs (SWCNTs) (n, n) on the silicon substrates can be categorized by two critical radii, 0.716 and 0.892 nm. For SWCNTs with radius larger than 0.892 nm, they would fully collapse on the silicon substrates. For SWCNTs with radius less than 0.716 nm, the initial cylindrical configuration is energetically favorable. For SWCNTs with radius between two critical radii, the radially deformed state is metastable. The non-contact ends of all collapsed SWCNTs are identical with the same arc length of 2.38 nm. Finally, the role of number of walls on the adhesive configuration is investigated quantitatively. For multi-walled CNTs with the number of walls exceeding a certain value, the cylindrical configuration is stable due to the increasing bending stiffness. The present study can be useful for the design of CNT-based nanodevices.

Investigation of shock focusing in a cavity with incident shock diffracted by an obstacle

NASA Astrophysics Data System (ADS)

Zhang, Q.; Chen, X.; He, L.-M.; Rong, K.; Deiterding, R.

2017-03-01

Experiments and numerical simulations were carried out in order to investigate the focusing of a shock wave in a test section after the incident shock has been diffracted by an obstacle. A conventional shock tube was used to generate the planar shock. Incident shock Mach numbers of 1.4 and 2.1 were tested. A high-speed camera was employed to obtain schlieren photos of the flow field in the experiments. In the numerical simulations, a weighted essentially non-oscillatory (WENO) scheme of third-order accuracy supplemented with structured dynamic mesh adaptation was adopted to simulate the shock wave interaction. Good agreement between experiments and numerical results is observed. The configurations exhibit shock reflection phenomena, shock-vortex interaction and—in particular—shock focusing. The pressure history in the cavity apex was recorded and compared with the numerical results. A quantitative analysis of the numerically observed shock reflection configurations is also performed by employing a pseudo-steady shock transition boundary calculation technique. Regular reflection, single Mach reflection and transitional Mach reflection phenomena are observed and are found to correlate well with analytic predictions from shock reflection theory.

OASYS (OrAnge SYnchrotron Suite): an open-source graphical environment for x-ray virtual experiments

NASA Astrophysics Data System (ADS)

Rebuffi, Luca; Sanchez del Rio, Manuel

2017-08-01

The evolution of the hardware platforms, the modernization of the software tools, the access to the codes of a large number of young people and the popularization of the open source software for scientific applications drove us to design OASYS (ORange SYnchrotron Suite), a completely new graphical environment for modelling X-ray experiments. The implemented software architecture allows to obtain not only an intuitive and very-easy-to-use graphical interface, but also provides high flexibility and rapidity for interactive simulations, making configuration changes to quickly compare multiple beamline configurations. Its purpose is to integrate in a synergetic way the most powerful calculation engines available. OASYS integrates different simulation strategies via the implementation of adequate simulation tools for X-ray Optics (e.g. ray tracing and wave optics packages). It provides a language to make them to communicate by sending and receiving encapsulated data. Python has been chosen as main programming language, because of its universality and popularity in scientific computing. The software Orange, developed at the University of Ljubljana (SLO), is the high level workflow engine that provides the interaction with the user and communication mechanisms.

Simulations of Bluff Body Flow Interaction for Noise Source Modeling

NASA Technical Reports Server (NTRS)

Khorrami, Medi R.; Lockard David P.; Choudhari, Meelan M.; Jenkins, Luther N.; Neuhart, Dan H.; McGinley, Catherine B.

2006-01-01

The current study is a continuation of our effort to characterize the details of flow interaction between two cylinders in a tandem configuration. This configuration is viewed to possess many of the pertinent flow features of the highly interactive unsteady flow field associated with the main landing gear of large civil transports. The present effort extends our previous two-dimensional, unsteady, Reynolds Averaged Navier-Stokes computations to three dimensions using a quasilaminar, zonal approach, in conjunction with a two-equation turbulence model. Two distinct separation length-to-diameter ratios of L/D = 3.7 and 1.435, representing intermediate and short separation distances between the two cylinders, are simulated. The Mach 0.166 simulations are performed at a Reynolds number of Re = 1.66 105 to match the companion experiments at NASA Langley Research Center. Extensive comparisons with the measured steady and unsteady surface pressure and off-surface particle image velocimetry data show encouraging agreement. Both prominent and some of the more subtle trends in the mean and fluctuating flow fields are correctly predicted. Both computations and the measured data reveal a more robust and energetic shedding process at L/D = 3.7 in comparison with the weaker shedding in the shorter separation case of L/D = 1.435. The vortex shedding frequency based on the computed surface pressure spectra is in reasonable agreement with the measured Strouhal frequency.

Computational Meso-Scale Study of Representative Unit Cubes for Inert Spheres Subject to Intense Shocks

NASA Astrophysics Data System (ADS)

Stewart, Cameron; Najjar, Fady; Stewart, D. Scott; Bdzil, John

2012-11-01

Modern-engineered high explosive (HE) materials can consist of a matrix of solid, inert particles embedded into an HE charge. When this charge is detonated, intense shock waves are generated. As these intense shocks interact with the inert particles, large deformations occur in the particles while the incident shock diffracts around the particle interface. We will present results from a series of 3-D DNS of an intense shock interacting with unit-cube configurations of inert particles embedded into nitromethane. The LLNL multi-physics massively parallel hydrodynamics code ALE3D is used to carry out high-resolution (4 million nodes) simulations. Three representative unit-cube configurations are considered: primitive cubic, face-centered and body-centered cubic for two particle material types of varying impedance ratios. Previous work has only looked at in-line particles configurations. We investigate the time evolution of the unit cell configurations, vorticity being generated by the shock interaction, as well as the velocity and acceleration of the particles until they reach the quasi-steady regime. LLNL-ABS-567694. CSS was supported by a summer internship through the HEDP program at LLNL. FMN's work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Noise of a simulated installed model counterrotation propeller at angle-of-attack and takeoff/approach conditions

NASA Technical Reports Server (NTRS)

Woodward, Richard P.

1990-01-01

Acoustic results for two model counterrotation propellers are presented. The propellers were tested over a range of rotational speeds and propeller axis angles of attack in both the baseline configuration and the installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic data were taken with a polar microphone probe attached to the downstream propeller housing, capable of surveying directivities at several azimuthal locations. The forward and aft rotor power coefficients and fundamental rotor-alone tone levels are found to be directly controlled by propeller axis angle of attack. The second-order rotor-alone tones are strongly influenced by the upstream pylon wake at 80 percent speed; however, rotor-alone mechanisms control the tone level at 90 percent speed, while rotor-rotor interaction tones are essentially unaffected by the presence of the simulated installation.

Computational Analysis of a Pylon-Chevron Core Nozzle Interaction

NASA Technical Reports Server (NTRS)

Thomas, Russell H.; Kinzie, Kevin W.; Pao, S. Paul

2001-01-01

In typical engine installations, the pylon of an engine creates a flow disturbance that interacts with the engine exhaust flow. This interaction of the pylon with the exhaust flow from a dual stream nozzle was studied computationally. The dual stream nozzle simulates an engine with a bypass ratio of five. A total of five configurations were simulated all at the take-off operating point. All computations were performed using the structured PAB3D code which solves the steady, compressible, Reynolds-averaged Navier-Stokes equations. These configurations included a core nozzle with eight chevron noise reduction devices built into the nozzle trailing edge. Baseline cases had no chevron devices and were run with a pylon and without a pylon. Cases with the chevron were also studied with and without the pylon. Another case was run with the chevron rotated relative to the pylon. The fan nozzle did not have chevron devices attached. Solutions showed that the effect of the pylon is to distort the round Jet plume and to destroy the symmetrical lobed pattern created by the core chevrons. Several overall flow field quantities were calculated that might be used in extensions of this work to find flow field parameters that correlate with changes in noise.

Ignition sensitivity study of an energetic train configuration using experiments and simulation

NASA Astrophysics Data System (ADS)

Kim, Bohoon; Yu, Hyeonju; Yoh, Jack J.

2018-06-01

A full scale hydrodynamic simulation intended for the accurate description of shock-induced detonation transition was conducted as a part of an ignition sensitivity analysis of an energetic component system. The system is composed of an exploding foil initiator (EFI), a donor explosive unit, a stainless steel gap, and an acceptor explosive. A series of velocity interferometer system for any reflector measurements were used to validate the hydrodynamic simulations based on the reactive flow model that describes the initiation of energetic materials arranged in a train configuration. A numerical methodology with ignition and growth mechanisms for tracking multi-material boundary interactions as well as severely transient fluid-structure coupling between high explosive charges and metal gap is described. The free surface velocity measurement is used to evaluate the sensitivity of energetic components that are subjected to strong pressure waves. Then, the full scale hydrodynamic simulation is performed on the flyer impacted initiation of an EFI driven pyrotechnical system.

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

NASA Technical Reports Server (NTRS)

Hall, David G.; Woodward, Richard P.

1993-01-01

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

A Testbed for Evaluating Lunar Habitat Autonomy Architectures

NASA Technical Reports Server (NTRS)

Lawler, Dennis G.

2008-01-01

A lunar outpost will involve a habitat with an integrated set of hardware and software that will maintain a safe environment for human activities. There is a desire for a paradigm shift whereby crew will be the primary mission operators, not ground controllers. There will also be significant periods when the outpost is uncrewed. This will require that significant automation software be resident in the habitat to maintain all system functions and respond to faults. JSC is developing a testbed to allow for early testing and evaluation of different autonomy architectures. This will allow evaluation of different software configurations in order to: 1) understand different operational concepts; 2) assess the impact of failures and perturbations on the system; and 3) mitigate software and hardware integration risks. The testbed will provide an environment in which habitat hardware simulations can interact with autonomous control software. Faults can be injected into the simulations and different mission scenarios can be scripted. The testbed allows for logging, replaying and re-initializing mission scenarios. An initial testbed configuration has been developed by combining an existing life support simulation and an existing simulation of the space station power distribution system. Results from this initial configuration will be presented along with suggested requirements and designs for the incremental development of a more sophisticated lunar habitat testbed.

Linear-algebraic bath transformation for simulating complex open quantum systems

DOE PAGES

Huh, Joonsuk; Mostame, Sarah; Fujita, Takatoshi; ...

2014-12-02

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallelmore » chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.« less

High order discretization techniques for real-space ab initio simulations

NASA Astrophysics Data System (ADS)

Anderson, Christopher R.

2018-03-01

In this paper, we present discretization techniques to address numerical problems that arise when constructing ab initio approximations that use real-space computational grids. We present techniques to accommodate the singular nature of idealized nuclear and idealized electronic potentials, and we demonstrate the utility of using high order accurate grid based approximations to Poisson's equation in unbounded domains. To demonstrate the accuracy of these techniques, we present results for a Full Configuration Interaction computation of the dissociation of H2 using a computed, configuration dependent, orbital basis set.

Comparisons of the Maxwell and CLL Gas/Surface Interaction Models Using DSMC

NASA Technical Reports Server (NTRS)

Hedahl, Marc O.

1995-01-01

Two contrasting models of gas-surface interactions are studied using the Direct Simulation Monte Carlo (DSMC) method. The DSMC calculations examine differences in predictions of aerodynamic forces and heat transfer between the Maxwell and Cercignani-Lampis-Lord (CLL) models for flat plate configurations at freestream conditions corresponding to a 140 km orbit around Venus. The size of the flat plate is that of one of the solar panels on the Magellan spacecraft, and the freestream conditions are one of those experienced during aerobraking maneuvers. Results are presented for both a single flat plate and a two-plate configuration as a function of angle of attack and gas-surface accommodation coefficients. The two plate system is not representative of the Magellan geometry, but is studied to explore possible experiments that might be used to differentiate between the two gas surface interaction models.

Pauli structures arising from confined particles interacting via a statistical potential

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Farouk, Ahmed; Alkhambashi, Majid; Abdalla, Soliman

2017-09-01

There have been suggestions that the Pauli exclusion principle alone can lead a non-interacting (free) system of identical fermions to form crystalline structures dubbed Pauli crystals. Single-shot imaging experiments for the case of ultra-cold systems of free spin-polarized fermionic atoms in a two-dimensional harmonic trap appear to show geometric arrangements that cannot be characterized as Wigner crystals. This work explores this idea and considers a well-known approach that enables one to treat a quantum system of free fermions as a system of classical particles interacting with a statistical interaction potential. The model under consideration, though classical in nature, incorporates the quantum statistics by endowing the classical particles with an effective interaction potential. The reasonable expectation is that possible Pauli crystal features seen in experiments may manifest in this model that captures the correct quantum statistics as a first order correction. We use the Monte Carlo simulated annealing method to obtain the most stable configurations of finite two-dimensional systems of confined particles that interact with an appropriate statistical repulsion potential. We consider both an isotropic harmonic and a hard-wall confinement potential. Despite minor differences, the most stable configurations observed in our model correspond to the reported Pauli crystals in single-shot imaging experiments of free spin-polarized fermions in a harmonic trap. The crystalline configurations observed appear to be different from the expected classical Wigner crystal structures that would emerge should the confined classical particles had interacted with a pair-wise Coulomb repulsion.

Integrated dynamic analysis simulation of space stations with controllable solar array

NASA Technical Reports Server (NTRS)

Heinrichs, J. A.; Fee, J. J.

1972-01-01

A methodology is formulated and presented for the integrated structural dynamic analysis of space stations with controllable solar arrays and non-controllable appendages. The structural system flexibility characteristics are considered in the dynamic analysis by a synthesis technique whereby free-free space station modal coordinates and cantilever appendage coordinates are inertially coupled. A digital simulation of this analysis method is described and verified by comparison of interaction load solutions with other methods of solution. Motion equations are simulated for both the zero gravity and artificial gravity (spinning) orbital conditions. Closed loop controlling dynamics for both orientation control of the arrays and attitude control of the space station are provided in the simulation by various generic types of controlling systems. The capability of the simulation as a design tool is demonstrated by utilizing typical space station and solar array structural representations and a specific structural perturbing force. Response and interaction load solutions are presented for this structural configuration and indicate the importance of using an integrated type analysis for the predictions of structural interactions.

Large-Eddy Simulation of the Base Flow of a Cylindrical Space Vehicle Configuration

NASA Astrophysics Data System (ADS)

Meiß, J.-H.; Schröder, W.

2009-01-01

A Large-Eddy Simulation (LES) is performed out to in- vestigate high Reynolds number base flow of an axisymmetric rocket-like configuration having an underex- panded nozzle flow. The subsonic base region of low pressure levels is characterized and bounded by the interaction of the freestream of Mach 5.3 and the wide plume of the hot exhaust jet of Mach 3.8. An analysis of the base flow shows that the system of base area vortices determines the highly time-dependent pressure distribution and causes an upstream convection of hot exhaust gas. A comparison of the results with experiments conducted at the German Aerospace Center (DLR) Cologne shows good agreement. The investigation is part of the German RESPACE Pro- gram, which focuses on Key Technologies for Reusable Space Systems.

Direct measurements of protein-stabilized gold nanoparticle interactions.

PubMed

Eichmann, Shannon L; Bevan, Michael A

2010-09-21

We report integrated video and total internal reflection microscopy measurements of protein stabilized 110 nm Au nanoparticles confined in 280 nm gaps in physiological media. Measured potential energy profiles display quantitative agreement with Brownian dynamic simulations that include hydrodynamic interactions and camera exposure time and noise effects. Our results demonstrate agreement between measured nonspecific van der Waals and adsorbed protein interactions with theoretical potentials. Confined, lateral nanoparticle diffusivity measurements also display excellent agreement with predictions. These findings provide a basis to interrogate specific biomacromolecular interactions in similar experimental configurations and to design future improved measurement methods.

A 0.15-scale study of configuration effects on the aerodynamic interaction between main rotor and fuselage

NASA Technical Reports Server (NTRS)

Trept, Ted

1984-01-01

Hover and forward flight tests were conducted to investigate the mutual aerodynamic interaction between the main motor and fuselage of a conventional helicopter configuration. A 0.15-scale Model 222 two-bladed teetering rotor was combined with a 0.15-scale model of the NASA Ames 40x80-foot wind tunnel 1500 horsepower test stand fairing. Configuration effects were studied by modifying the fairing to simulate a typical helicopter forebody. Separation distance between rotor and body were also investigated. Rotor and fuselage force and moment as well as pressure data are presented in graphical and tabular format. Data was taken over a range of thrust coefficients from 0.002 to 0.007. In forward flight speed ratio was varied from 0.1 to 0.3 with shaft angle varying from +4 to -12 deg. The data show that the rotors effect on the fuselage may be considerably more important to total aircraft performance than the effect of the fuselage on the rotor.

III-V/Si Tandem Cells Utilizing Interdigitated Back Contact Si Cells and Varying Terminal Configurations: Preprint

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

Schnabel, Manuel; Klein, Talysa R.; Jain, Nikhil

Solar cells made from bulk crystalline silicon (c-Si) dominate the market, but laboratory efficiencies have stagnated because the current record efficiency of 26.3% is already very close to the theoretical limit of 29.4% for a single-junction c-Si cell. In order to substantially boost the efficiency of Si solar cells we have been developing stacked III-V/Si tandem cells, recently attaining efficiencies above 32% in four-terminal configuration. In this contribution, we use state-of-the-art III-V cells coupled with equivalent circuit simulations to compare four-terminal (4T) to three- and two-terminal (3T, 2T) operation. Equivalent circuit simulations are used to show that tandem cells canmore » be operated just as efficiently using three terminals as with four terminals. However, care must be taken not to overestimate 3T efficiency, as the two circuits used to extract current interact, and a method is described to accurately determine this efficiency. Experimentally, a 4T GaInP/Si tandem cell utilizing an interdigitated back contact cell is shown, exhibiting a 4T efficiency of 31.5% and a 2T efficiency of 28.1%. In 3T configuration, it is used to verify the finding from simulation that 3T efficiency is overestimated when interactions between the two circuits are neglected. Considering these, a 3T efficiency approaching the 4T efficiency is found, showing that 3T operation is efficient, and an outlook on fully integrated high-efficiency 3T and 2T tandem cells is given.« less

Molecular dynamics simulation of trp-repressor/operator complex: analysis of hydrogen bond patterns of protein DNA interaction

NASA Astrophysics Data System (ADS)

Suenaga, A.; Yatsu, C.; Komeiji, Y.; Uebayasi, M.; Meguro, T.; Yamato, I.

2000-08-01

Molecular dynamics simulation of Escherichia colitrp-repressor/operator complex was performed to elucidate protein-DNA interactions in solution for 800 ps on special-purpose computer MD-GRAPE. The Ewald summation method was employed to treat the electrostatic interaction without cutoff. DNA kept stable conformation in comparison with the result of the conventional cutoff method. Thus, the trajectories obtained were used to analyze the protein-DNA interaction and to understand the role of dynamics of water molecules forming sequence specific recognition interface. The dynamical cross-correlation map showed a significant positive correlation between the helix-turn-helix DNA-binding motifs and the major grooves of operator DNA. The extensive contact surface was stable during the simulation. Most of the contacts consisted of direct interactions between phosphates of DNA and the protein, but several water-mediated polar contacts were also observed. These water-mediated interactions, which were also seen in the crystal structure (Z. Otwinowski, et al., Nature, 335 (1998) 321) emerged spontaneously from the randomized initial configuration of the solvent. This result suggests the importance of the water-mediated interaction in specific recognition of DNA by the trp-repressor, consistent with X-ray structural information.

Relating a Jet-Surface Interaction Experiment to a Commercial Supersonic Transport Aircraft Using Numerical Simulations

NASA Technical Reports Server (NTRS)

Dippold, Vance F. III; Friedlander, David

2017-01-01

Reynolds-Averaged Navier-Stokes (RANS) simulations were performed for a commercial supersonic transport aircraft concept and experimental hardware models designed to represent the installed propulsion system of the conceptual aircraft in an upcoming test campaign. The purpose of the experiment is to determine the effects of jet-surface interactions from supersonic aircraft on airport community noise. RANS simulations of the commercial supersonic transport aircraft concept were performed to relate the representative experimental hardware to the actual aircraft. RANS screening simulations were performed on the proposed test hardware to verify that it would be free from potential rig noise and to predict the aerodynamic forces on the model hardware to assist with structural design. The simulations showed a large region of separated flow formed in a junction region of one of the experimental configurations. This was dissimilar with simulations of the aircraft and could invalidate the noise measurements. This configuration was modified and a subsequent RANS simulation showed that the size of the flow separation was greatly reduced. The aerodynamic forces found on the experimental models were found to be relatively small when compared to the expected loads from the model’s own weight.Reynolds-Averaged Navier-Stokes (RANS) simulations were completed for two configurations of a three-stream inverted velocity profile (IVP) nozzle and a baseline single-stream round nozzle (mixed-flow equivalent conditions). For the Sideline and Cutback flow conditions, while the IVP nozzles did not reduce the peak turbulent kinetic energy on the lower side of the jet plume, the IVP nozzles did significantly reduce the size of the region of peak turbulent kinetic energy when compared to the jet plume of the baseline nozzle cases. The IVP nozzle at Sideline conditions did suffer a region of separated flow from the inner stream nozzle splitter that did produce an intense, but small, region of turbulent kinetic energy in the vicinity of the nozzle exit. When viewed with the understanding that jet noise is directly related to turbulent kinetic energy, these IVP nozzle simulations show the potential to reduce noise to observers located below the nozzle. However, these RANS simulations also show that some modifications may be needed to prevent the small region of separated flow-induced turbulent kinetic energy from the inner stream nozzle splitter at Sideline conditions.

Exploring the membrane fusion mechanism through force-induced disassembly of HIV-1 six-helix bundle

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

Gao, Kai; Beijing Key Laboratory of Noncoding RNA, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101; University of Chinese Academy of Sciences, Beijing 100049

Enveloped virus, such as HIV-1, employs membrane fusion mechanism to invade into host cell. HIV-1 gp41 ectodomain uses six-helix bundle configuration to accomplish this process. Using molecular dynamic simulations, we confirmed the stability of this six-helix bundle by showing high occupancy of hydrogen bonds and hydrophobic interactions. Key residues and interactions important for the bundle integration were characterized by force-induced unfolding simulations of six-helix bundle, exhibiting the collapse order of these groups of interactions. Moreover, our results in some way concerted with a previous theory that the formation of coiled-coil choose a route which involved cooperative interactions between the N-terminalmore » and C-terminal helix. -- Highlights: •Unfolding of HIV-1 gp41 six-helix bundle is studied by molecular dynamics simulations. •Specific interactions responsible for the stability of HIV-1 envelope post-fusion conformation were identified. •The gp41 six-helix bundle transition inducing membrane fusion might be a cooperative process of the three subunits.« less

Comparisons of the Maxwell and CLL gas/surface interaction models using DSMC

NASA Technical Reports Server (NTRS)

Hedahl, Marc O.; Wilmoth, Richard G.

1995-01-01

The behavior of two different models of gas-surface interactions is studied using the Direct Simulation Monte Carlo (DSMC) method. The DSMC calculations examine differences in predictions of aerodynamic forces and heat transfer between the Maxwell and the Cercignani-Lampis-Lord (CLL) models for flat plate configurations at freestream conditions corresponding to a 140 km orbit around Venus. The size of the flat plate represents one of the solar panels on the Magellan spacecraft, and the freestream conditions correspond to those experienced during aerobraking maneuvers. Results are presented for both a single flat plate and a two-plate configuration as a function of angle of attack and gas-surface accommodation coefficients. The two-plate system is not representative of the Magellan geometry but is studied to explore possible experiments that might be used to differentiate between the two gas-surface interaction models. The Maxwell and CLL models produce qualitatively similar results for the aerodynamic forces and heat transfer on a single flat plate. However, the flow fields produced with the two models are qualitatively different for both the single-plate and two-plate calculations. These differences in the flowfield lead to predictions of the angle of attack for maximum heat transfer in a two plate configuration that are distinctly different for the two gas-surface interactions models.

Parametric study of graphite foam fins and application in heat exchangers

NASA Astrophysics Data System (ADS)

Collins, Michael

This thesis focuses on the simulation and experimental studies of finned graphite foam extended surfaces to test their heat transfer characteristics and potential applications in condensers. Different fin designs were developed to conduct a parametric study on the thermal effectiveness with respect to thickness, spacing and fin offset angle. Each fin design was computationally simulated to estimate the heat transfer under specific conditions. The simulations showed that this optimal fin configuration could conduct more than 297% the amount of thermal energy as compared to straight aluminum fins. Graphite foam fins were then implemented into a simulation of the condenser system. The condenser was simulated with six different orientations of baffles to examine the incoming vapor and resulting two-phase flow patterns. The simulations showed that using both horizontal and vertical baffling provided the configuration with the highest heat transfer and minimized the bypass regions where the vapor would circumvent the graphite foam. This baffle configuration increased the amount of vapor flow through the inner graphite fins and cold water pipes, which gave this configuration the highest heat transfer. The results from experimental tests using the condenser system confirmed that using three baffles will increase performance consistent with the simulation results. The experimental data showed that the condenser using graphite foam had five times the heat transfer compared to the condenser using only aluminum fins. Incorporating baffles into the condenser using graphite foam enabled this system to conduct nearly ten times more heat transfer than the condenser system which only had aluminum fins without baffles. The results from this research indicate that graphite foam is a far superior material heat transfer enhancement material for heat transfer compared to aluminum used as an extended surface. The longitudinal and horizontal baffles incorporated into the condenser system greatly enhanced the heat transfer because of the increased interaction with the porous graphite foam fins.

Bulk viscosity of molecular fluids

NASA Astrophysics Data System (ADS)

Jaeger, Frederike; Matar, Omar K.; Müller, Erich A.

2018-05-01

The bulk viscosity of molecular models of gases and liquids is determined by molecular simulations as a combination of a dilute gas contribution, arising due to the relaxation of internal degrees of freedom, and a configurational contribution, due to the presence of intermolecular interactions. The dilute gas contribution is evaluated using experimental data for the relaxation times of vibrational and rotational degrees of freedom. The configurational part is calculated using Green-Kubo relations for the fluctuations of the pressure tensor obtained from equilibrium microcanonical molecular dynamics simulations. As a benchmark, the Lennard-Jones fluid is studied. Both atomistic and coarse-grained force fields for water, CO2, and n-decane are considered and tested for their accuracy, and where possible, compared to experimental data. The dilute gas contribution to the bulk viscosity is seen to be significant only in the cases when intramolecular relaxation times are in the μs range, and for low vibrational wave numbers (<1000 cm-1); This explains the abnormally high values of bulk viscosity reported for CO2. In all other cases studied, the dilute gas contribution is negligible and the configurational contribution dominates the overall behavior. In particular, the configurational term is responsible for the enhancement of the bulk viscosity near the critical point.

Computational Aerodynamic Modeling of Small Quadcopter Vehicles

NASA Technical Reports Server (NTRS)

Yoon, Seokkwan; Ventura Diaz, Patricia; Boyd, D. Douglas; Chan, William M.; Theodore, Colin R.

2017-01-01

High-fidelity computational simulations have been performed which focus on rotor-fuselage and rotor-rotor aerodynamic interactions of small quad-rotor vehicle systems. The three-dimensional unsteady Navier-Stokes equations are solved on overset grids using high-order accurate schemes, dual-time stepping, low Mach number preconditioning, and hybrid turbulence modeling. Computational results for isolated rotors are shown to compare well with available experimental data. Computational results in hover reveal the differences between a conventional configuration where the rotors are mounted above the fuselage and an unconventional configuration where the rotors are mounted below the fuselage. Complex flow physics in forward flight is investigated. The goal of this work is to demonstrate that understanding of interactional aerodynamics can be an important factor in design decisions regarding rotor and fuselage placement for next-generation multi-rotor drones.

Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

PubMed

Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

2009-09-21

We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

Results of test 0A82 in the NASA/LRC 31 inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction and to investigate RT real gas effects

NASA Technical Reports Server (NTRS)

Thornton, D. E.

1975-01-01

Tests were conducted in the NASA Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effects on hypersonic aerodynamic characteristics and to investigate RT (gas constant times temperature) scaling effects on the RCS similitude. The model was an 0.010-scale replica of the Space Shuttle Orbiter Configuration 3. Hypersonic aerodynamic data were obtained from tests at Mach 10.3 and dynamic pressures of 200, 150, 125, and 100 psf. The RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 20 psf were investigated.

The design and implementation of CRT displays in the TCV real-time simulation

NASA Technical Reports Server (NTRS)

Leavitt, J. B.; Tariq, S. I.; Steinmetz, G. G.

1975-01-01

The design and application of computer graphics to the Terminal Configured Vehicle (TCV) program were described. A Boeing 737-100 series aircraft was modified with a second flight deck and several computers installed in the passenger cabin. One of the elements in support of the TCV program is a sophisticated simulation system developed to duplicate the operation of the aft flight deck. This facility consists of an aft flight deck simulator, equipped with realistic flight instrumentation, a CDC 6600 computer, and an Adage graphics terminal; this terminal presents to the simulator pilot displays similar to those used on the aircraft with equivalent man-machine interactions. These two displays form the primary flight instrumentation for the pilot and are dynamic images depicting critical flight information. The graphics terminal is a high speed interactive refresh-type graphics system. To support the cockpit display, two remote CRT's were wired in parallel with two of the Adage scopes.

Plume and Shock Interaction Effects on Sonic Boom in the 1-foot by 1-foot Supersonic Wind Tunnel

NASA Technical Reports Server (NTRS)

Castner, Raymond; Elmiligui, Alaa; Cliff, Susan; Winski, Courtney

2015-01-01

The desire to reduce or eliminate the operational restrictions of supersonic aircraft over populated areas has led to extensive research at NASA. Restrictions are due to the disturbance of the sonic boom, caused by the coalescence of shock waves formed by the aircraft. A study has been performed focused on reducing the magnitude of the sonic boom N-wave generated by airplane components with a focus on shock waves caused by the exhaust nozzle plume. Testing was completed in the 1-foot by 1-foot supersonic wind tunnel to study the effects of an exhaust nozzle plume and shock wave interaction. The plume and shock interaction study was developed to collect data for computational fluid dynamics (CFD) validation of a nozzle plume passing through the shock generated from the wing or tail of a supersonic vehicle. The wing or tail was simulated with a wedgeshaped shock generator. This test entry was the first of two phases to collect schlieren images and off-body static pressure profiles. Three wedge configurations were tested consisting of strut-mounted wedges of 2.5- degrees and 5-degrees. Three propulsion configurations were tested simulating the propulsion pod and aft deck from a low boom vehicle concept, which also provided a trailing edge shock and plume interaction. Findings include how the interaction of the jet plume caused a thickening of the shock generated by the wedge (or aft deck) and demonstrate how the shock location moved with increasing nozzle pressure ratio.

Automated airplane surface generation

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

Smith, R.E.; Cordero, Y.; Jones, W.

1996-12-31

An efficient methodology and software axe presented for defining a class of airplane configurations. A small set of engineering design parameters and grid control parameters govern the process. The general airplane configuration has wing, fuselage, vertical tall, horizontal tail, and canard components. Wing, canard, and tail surface grids axe manifested by solving a fourth-order partial differential equation subject to Dirichlet and Neumann boundary conditions. The design variables are incorporated into the boundary conditions, and the solution is expressed as a Fourier series. The fuselage is described by an algebraic function with four design parameters. The computed surface grids are suitablemore » for a wide range of Computational Fluid Dynamics simulation and configuration optimizations. Both batch and interactive software are discussed for applying the methodology.« less

Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

NASA Astrophysics Data System (ADS)

Sanford, Dustin; Brooks, Beau; Ellis, Naoki; Matthews, Lorin; Hyde, Truell

2017-10-01

In a complex plasma, positively charged ions often have a directed flow with respect to the negatively charged dust grains. The resulting interaction between the dust and the flowing plasma creates an ion wakefield downstream from the dust particles, with the resulting positive space region modifying the interaction between the grains and contributing to the observed dynamics and equilibrium structure of the system. Here we present a proof of concept method that uses a molecular dynamics simulation to model the ion wakefield allowing the dynamics of the dust particles to be determined self-consistently. The trajectory of each ion is calculated including the forces from all other ions, which are treated as ``Yukawa particles'' and shielded from thermal electrons and the forces of the charged dust particles. Both the dust grain charge and the wakefield structure are also self-consistently determined for various particle configurations. The resultant wakefield potentials are then used to provide dynamic simulations of dust particle pairs. These results will be employed to analyze the formation and dynamics of field-aligned chains in CASPER's PK4 experiment onboard the International Space Station, allowing examination of extended dust chains without the masking force of gravity. This work was supported by the National Science Foundation under Grants PHY-1414523 and PHY-1740203.

Characterization of Hydrophobic Interactions of Polymers with Water and Phospholipid Membranes Using Molecular Dynamics Simulations

NASA Astrophysics Data System (ADS)

Drenscko, Mihaela

Polymers and lipid membranes are both essential soft materials. The structure and hydrophobicity/hydrophilicity of polymers, as well as the solvent they are embedded in, ultimately determines their size and shape. Understating the variation of shape of the polymer as well as its interactions with model biological membranes can assist in understanding the biocompatibility of the polymer itself. Computer simulations, in particular molecular dynamics, can aid in characterization of the interaction of polymers with solvent, as well as polymers with model membranes. In this thesis, molecular dynamics serve to describe polymer interactions with a solvent (water) and with a lipid membrane. To begin with, we characterize the hydrophobic collapse of single polystyrene chains in water using molecular dynamics simulations. Specifically, we calculate the potential of mean force for the collapse of a single polystyrene chain in water using metadynamics, comparing the results between all atomistic with coarse-grained molecular simulation. We next explore the scaling behavior of the collapsed globular shape at the minimum energy configuration, characterized by the radius of gyration, as a function of chain length. The exponent is close to one third, consistent with that predicted for a polymer chain in bad solvent. We also explore the scaling behavior of the Solvent Accessible Surface Area (SASA) as a function of chain length, finding a similar exponent for both all-atomistic and coarse-grained simulations. Furthermore, calculation of the local water density as a function of chain length near the minimum energy configuration suggests that intermediate chain lengths are more likely to form dewetted states, as compared to shorter or longer chain lengths. Next, in order to investigate the molecular interactions between single hydrophobic polymer chains and lipids in biological membranes and at lipid membrane/solvent interface, we perform a series of molecular dynamics simulations of small membranes using all atomistic and coarse-grained methods. The molecular interaction between common polymer chains used in biomedical applications and the cell membrane is unknown. This interaction may affect the biocompatibility of the polymer chains. Molecular dynamics simulations offer an emerging tool to characterize the interaction between common degradable polymer chains used in biomedical applications, such as polycaprolactone, and model cell membranes. We systematically characterize with long-time all-atomistic molecular dynamics simulations the interaction between single polycaprolactone chains of varying chain lengths with a model phospholipid membrane. We find that the length of polymer chain greatly affects the nature of interaction with the membrane, as well as the membrane properties. Furthermore, we next utilize advanced sampling techniques in molecular dynamics to characterize the two-dimensional free energy surface for the interaction of varying polymer chain lengths (short, intermediate, and long) with model cell membranes. We find that the free energy minimum shifts from the membrane-water interface to the hydrophobic core of the phospholipid membrane as a function of chain length. These results can be used to design polymer chain lengths and chemistries to optimize their interaction with cell membranes at the molecular level.

The complex magnetic field configuration of the Martian magnetotail as observed by MAVEN

NASA Astrophysics Data System (ADS)

DiBraccio, Gina A.; Luhmann, Janet; Curry, Shannon; Espley, Jared R.; Gruesbeck, Jacob; Xu, Shaosui; Mitchell, David; Soobiah, Yasir; Connerney, John E. P.; Dong, Chuanfei; Harada, Yuki; Ruhunusiri, Suranga; Halekas, Jasper; Hara, Takuya; Ma, Yingjuan; Brain, David; Jakosky, Bruce

2017-10-01

The Martian magnetosphere forms as the solar wind directly interacts with the planet’s upper atmosphere. During this interaction, the Sun’s interplanetary magnetic field (IMF) drapes around the planet and local crustal magnetic fields, creating a magnetosphere configuration that has attributes of both an induced magnetosphere like that of Venus, and a complex, small-scale magnetosphere like the Moon. In addition to the closed crustal fields and draped IMF at Mars, open magnetic fields are created when magnetic reconnection occurs between the planetary fields and the IMF. These various field topologies present a complex magnetotail structure that we are now able to explore using a combination of MAVEN observations and magnetohydrodynamic (MHD) simulations. Preliminary MHD results have suggested that the Martian magnetotail includes a dual-lobe component, composed of open crustal fields, enveloped by an induced comet-like tail. These simulated open-field lobes are twisted by roughly 45°, either clockwise or counterclockwise, from the ecliptic plane. This rotation depends on the east-west component of the IMF. We utilize MAVEN Magnetometer and Solar Wind Ion Analyzer (SWIA) measurements collected over two Earth years to analyze the tail magnetic field configuration as a function of IMF direction. Cross-tail views of the average measured magnetic field components directed toward and away from the planet are compared for a variety of solar wind parameters. We find that, in agreement with simulation results, the east-west IMF component strongly affects the magnetotail structure, twisting its sunward-antisunward polarity patterns in response to changing IMF orientation. Through a data-model comparison we are able to infer that regions of open magnetic fields in the tail are likely reconnected crustal fields. Futhermore, these open fields in the tail may contribute to atmospheric escape to space. From this investigation we are able to confirm that the Martian magnetotail is a hybrid configuration between intrinsic and induced magnetospheres, shifting the paradigm of Mars’ magnetosphere as we have understood it thus far.

Results of test MA22 in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-0) of the space shuttle configuration 3 to determine RCS jet flow field interaction, volume 1. [wind tunnel tests for interactions of aerodynamic heating on jet flow

NASA Technical Reports Server (NTRS)

Kanipe, D. B.

1976-01-01

A wind tunnel test was conducted in the Langley Research Center 31-inch Continuous Flow Hypersonic Wind Tunnel from May 6, 1975 through June 3, 1975. The primary objectives of this test were the following: (1) to study the ability of the wind tunnel to repeat, on a run-to-run basis, data taken for identical configurations to determine if errors in repeatability could have a significant effect on jet interaction data, (2) to determine the effect of aerodynamic heating of the scale model on jet interaction, (3) to investigate the effects of elevon and body flap deflections on jet interaction, (4) to determine if the effects from jets fired separately along different axes can be added to equal the effects of the jets fired simultaneously (super position effects), (5) to study multiple jet effects, and (6) to investigate area ratio effects, i.e., the effect on jet interaction measurements of using wind tunnel nozzles with different area ratios in the same location. The model used in the test was a .010-scale model of the Space Shuttle Orbiter Configuration 3. The test was conducted at Mach 10.3 and a dynamic pressure of 150 psf. RCS chamber pressure was varied to simulate free flight dynamic pressures of 5, 7.5, 10, and 20 psf.

High performance ultrasonic field simulation on complex geometries

NASA Astrophysics Data System (ADS)

Chouh, H.; Rougeron, G.; Chatillon, S.; Iehl, J. C.; Farrugia, J. P.; Ostromoukhov, V.

2016-02-01

Ultrasonic field simulation is a key ingredient for the design of new testing methods as well as a crucial step for NDT inspection simulation. As presented in a previous paper [1], CEA-LIST has worked on the acceleration of these simulations focusing on simple geometries (planar interfaces, isotropic materials). In this context, significant accelerations were achieved on multicore processors and GPUs (Graphics Processing Units), bringing the execution time of realistic computations in the 0.1 s range. In this paper, we present recent works that aim at similar performances on a wider range of configurations. We adapted the physical model used by the CIVA platform to design and implement a new algorithm providing a fast ultrasonic field simulation that yields nearly interactive results for complex cases. The improvements over the CIVA pencil-tracing method include adaptive strategies for pencil subdivisions to achieve a good refinement of the sensor geometry while keeping a reasonable number of ray-tracing operations. Also, interpolation of the times of flight was used to avoid time consuming computations in the impulse response reconstruction stage. To achieve the best performance, our algorithm runs on multi-core superscalar CPUs and uses high performance specialized libraries such as Intel Embree for ray-tracing, Intel MKL for signal processing and Intel TBB for parallelization. We validated the simulation results by comparing them to the ones produced by CIVA on identical test configurations including mono-element and multiple-element transducers, homogeneous, meshed 3D CAD specimens, isotropic and anisotropic materials and wave paths that can involve several interactions with interfaces. We show performance results on complete simulations that achieve computation times in the 1s range.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

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

Miner, Jacob Carlson; Garcia, Angel Enrique

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

DOE PAGES

Miner, Jacob Carlson; Garcia, Angel Enrique

2018-05-29

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

NASA Astrophysics Data System (ADS)

Miner, Jacob Carlson; García, Angel Enrique

2018-06-01

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop.

PubMed

Miner, Jacob Carlson; García, Angel Enrique

2018-06-14

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Discrete Kalman filtering equations of second-order form for control-structure interaction simulations

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, K. F.; Belvin, W. Keith

1991-01-01

A second-order form of discrete Kalman filtering equations is proposed as a candidate state estimator for efficient simulations of control-structure interactions in coupled physical coordinate configurations as opposed to decoupled modal coordinates. The resulting matrix equation of the present state estimator consists of the same symmetric, sparse N x N coupled matrices of the governing structural dynamics equations as opposed to unsymmetric 2N x 2N state space-based estimators. Thus, in addition to substantial computational efficiency improvement, the present estimator can be applied to control-structure design optimization for which the physical coordinates associated with the mass, damping and stiffness matrices of the structure are needed instead of modal coordinates.

A digital computer program for the dynamic interaction simulation of controls and structure (DISCOS), volume 1

NASA Technical Reports Server (NTRS)

Bodley, C. S.; Devers, A. D.; Park, A. C.; Frisch, H. P.

1978-01-01

A theoretical development and associated digital computer program system for the dynamic simulation and stability analysis of passive and actively controlled spacecraft are presented. The dynamic system (spacecraft) is modeled as an assembly of rigid and/or flexible bodies not necessarily in a topological tree configuration. The computer program system is used to investigate total system dynamic characteristics, including interaction effects between rigid and/or flexible bodies, control systems, and a wide range of environmental loadings. In addition, the program system is used for designing attitude control systems and for evaluating total dynamic system performance, including time domain response and frequency domain stability analyses.

The ACT Vision Mission Study Simulation Effort

NASA Astrophysics Data System (ADS)

Wunderer, C. B.; Kippen, R. M.; Bloser, P. F.; Boggs, S. E.; McConnell, M. L.; Hoover, A.; Oberlack, U.; Sturner, S.; Tournear, D.; Weidenspointner, G.; Zoglauer, A.

2004-12-01

The Advanced Compton Telescope (ACT) has been selected by NASA for a one-year "Vision Mission" study. The main goal of this study is to determine feasible instrument configurations to achieve ACT's sensitivity requirements, and to give recommendations for technology development. Space-based instruments operating in the energy range of nuclear lines are subject to complex backgrounds generated by cosmic-ray interactions and diffuse gamma rays; typically measurements are significantly background-dominated. Therefore accurate, detailed simulations of the background induced in different ACT configurations, and exploration of event selection and reconstruction techniques for reducing these backgrounds, are crucial to determining both the capabilities of a given instrument configuration and the technology enhancements that would result in the most significant performance improvements. The ACT Simulation team has assembled a complete suite of tools that allows the generation of particle backgrounds for a given orbit (based on CREME96), their propagation through any instrument and spacecraft geometry (using MGGPOD) - including delayed photon emission from instrument activation - as well as the event selection and reconstruction of Compton-scatter events in the given detectors (MEGAlib). The package can deal with polarized photon beams as well as e.g. anticoincidence shields. We will report on the progress of the ACT simulation effort and the suite of tools used. We thank Elena Novikova at NRL for her contributions, and NASA for support of this research.

A framework for stochastic simulations and visualization of biological electron-transfer dynamics

NASA Astrophysics Data System (ADS)

Nakano, C. Masato; Byun, Hye Suk; Ma, Heng; Wei, Tao; El-Naggar, Mohamed Y.

2015-08-01

Electron transfer (ET) dictates a wide variety of energy-conversion processes in biological systems. Visualizing ET dynamics could provide key insight into understanding and possibly controlling these processes. We present a computational framework named VizBET to visualize biological ET dynamics, using an outer-membrane Mtr-Omc cytochrome complex in Shewanella oneidensis MR-1 as an example. Starting from X-ray crystal structures of the constituent cytochromes, molecular dynamics simulations are combined with homology modeling, protein docking, and binding free energy computations to sample the configuration of the complex as well as the change of the free energy associated with ET. This information, along with quantum-mechanical calculations of the electronic coupling, provides inputs to kinetic Monte Carlo (KMC) simulations of ET dynamics in a network of heme groups within the complex. Visualization of the KMC simulation results has been implemented as a plugin to the Visual Molecular Dynamics (VMD) software. VizBET has been used to reveal the nature of ET dynamics associated with novel nonequilibrium phase transitions in a candidate configuration of the Mtr-Omc complex due to electron-electron interactions.

Effect of Hydrodynamic Interactions on Self-Diffusion of Quasi-Two-Dimensional Colloidal Hard Spheres.

PubMed

Thorneywork, Alice L; Rozas, Roberto E; Dullens, Roel P A; Horbach, Jürgen

2015-12-31

We compare experimental results from a quasi-two-dimensional colloidal hard sphere fluid to a Monte Carlo simulation of hard disks with small particle displacements. The experimental short-time self-diffusion coefficient D(S) scaled by the diffusion coefficient at infinite dilution, D(0), strongly depends on the area fraction, pointing to significant hydrodynamic interactions at short times in the experiment, which are absent in the simulation. In contrast, the area fraction dependence of the experimental long-time self-diffusion coefficient D(L)/D(0) is in quantitative agreement with D(L)/D(0) obtained from the simulation. This indicates that the reduction in the particle mobility at short times due to hydrodynamic interactions does not lead to a proportional reduction in the long-time self-diffusion coefficient. Furthermore, the quantitative agreement between experiment and simulation at long times indicates that hydrodynamic interactions effectively do not affect the dependence of D(L)/D(0) on the area fraction. In light of this, we discuss the link between structure and long-time self-diffusion in terms of a configurational excess entropy and do not find a simple exponential relation between these quantities for all fluid area fractions.

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

NASA Astrophysics Data System (ADS)

Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E.

2011-10-01

An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.

Numerical Investigations of Subduction of Eighteen Degree Water in the Subtropical Northwest Atlantic Ocean

NASA Astrophysics Data System (ADS)

Zhai, P.; He, R.

2016-02-01

Mode waters are upper-ocean water masses with nearly uniform water properties over a thickness of a few hundred meters. Subduction of mode waters plays an important role in changing atmospheric and oceanic long-term variability because they store "memory" of wintertime air-sea interaction. In this study, we investigated dynamic processes associated with subduction of the Eighteen Degree Water (EDW, the principal mode water) in the subtropical Northwest Atlantic during January to June 2007. Numerical simulations of the temporal and spatial evolutions of EDW were performed using both uncoupled (ocean only) and air-sea coupled configurations and results were contrasted. We find the coupled simulation produced deeper mixed layer depth, stronger eddy kinetic energy, and larger subduction areas than their counterparts in the uncoupled ocean simulation. In both configurations, mesoscale eddies enhance the total subduction and eddy-induced subduction has the same order as the mean component. Resolving strong air-sea coupling and mesoscale eddies is therefore important for understanding EDW dynamics.

Computational Growth and Remodeling of Abdominal Aortic Aneurysms Constrained by the Spine.

PubMed

Farsad, Mehdi; Zeinali-Davarani, Shahrokh; Choi, Jongeun; Baek, Seungik

2015-09-01

Abdominal aortic aneurysms (AAAs) evolve over time, and the vertebral column, which acts as an external barrier, affects their biomechanical properties. Mechanical interaction between AAAs and the spine is believed to alter the geometry, wall stress distribution, and blood flow, although the degree of this interaction may depend on AAAs specific configurations. In this study, we use a growth and remodeling (G&R) model, which is able to trace alterations of the geometry, thus allowing us to computationally investigate the effect of the spine for progression of the AAA. Medical image-based geometry of an aorta is constructed along with the spine surface, which is incorporated into the computational model as a cloud of points. The G&R simulation is initiated by local elastin degradation with different spatial distributions. The AAA-spine interaction is accounted for using a penalty method when the AAA surface meets the spine surface. The simulation results show that, while the radial growth of the AAA wall is prevented on the posterior side due to the spine acting as a constraint, the AAA expands faster on the anterior side, leading to higher curvature and asymmetry in the AAA configuration compared to the simulation excluding the spine. Accordingly, the AAA wall stress increases on the lateral, posterolateral, and the shoulder regions of the anterior side due to the AAA-spine contact. In addition, more collagen is deposited on the regions with a maximum diameter. We show that an image-based computational G&R model not only enhances the prediction of the geometry, wall stress, and strength distributions of AAAs but also provides a framework to account for the interactions between an enlarging AAA and the spine for a better rupture potential assessment and management of AAA patients.

Computational Growth and Remodeling of Abdominal Aortic Aneurysms Constrained by the Spine

PubMed Central

Farsad, Mehdi; Zeinali-Davarani, Shahrokh; Choi, Jongeun; Baek, Seungik

2015-01-01

Abdominal aortic aneurysms (AAAs) evolve over time, and the vertebral column, which acts as an external barrier, affects their biomechanical properties. Mechanical interaction between AAAs and the spine is believed to alter the geometry, wall stress distribution, and blood flow, although the degree of this interaction may depend on AAAs specific configurations. In this study, we use a growth and remodeling (G&R) model, which is able to trace alterations of the geometry, thus allowing us to computationally investigate the effect of the spine for progression of the AAA. Medical image-based geometry of an aorta is constructed along with the spine surface, which is incorporated into the computational model as a cloud of points. The G&R simulation is initiated by local elastin degradation with different spatial distributions. The AAA–spine interaction is accounted for using a penalty method when the AAA surface meets the spine surface. The simulation results show that, while the radial growth of the AAA wall is prevented on the posterior side due to the spine acting as a constraint, the AAA expands faster on the anterior side, leading to higher curvature and asymmetry in the AAA configuration compared to the simulation excluding the spine. Accordingly, the AAA wall stress increases on the lateral, posterolateral, and the shoulder regions of the anterior side due to the AAA–spine contact. In addition, more collagen is deposited on the regions with a maximum diameter. We show that an image-based computational G&R model not only enhances the prediction of the geometry, wall stress, and strength distributions of AAAs but also provides a framework to account for the interactions between an enlarging AAA and the spine for a better rupture potential assessment and management of AAA patients. PMID:26158885

Entangling spin-spin interactions of ions in individually controlled potential wells

NASA Astrophysics Data System (ADS)

Wilson, Andrew; Colombe, Yves; Brown, Kenton; Knill, Emanuel; Leibfried, Dietrich; Wineland, David

2014-03-01

Physical systems that cannot be modeled with classical computers appear in many different branches of science, including condensed-matter physics, statistical mechanics, high-energy physics, atomic physics and quantum chemistry. Despite impressive progress on the control and manipulation of various quantum systems, implementation of scalable devices for quantum simulation remains a formidable challenge. As one approach to scalability in simulation, here we demonstrate an elementary building-block of a configurable quantum simulator based on atomic ions. Two ions are trapped in separate potential wells that can individually be tailored to emulate a number of different spin-spin couplings mediated by the ions' Coulomb interaction together with classical laser and microwave fields. We demonstrate deterministic tuning of this interaction by independent control of the local wells and emulate a particular spin-spin interaction to entangle the internal states of the two ions with 0.81(2) fidelity. Extension of the building-block demonstrated here to a 2D-network, which ion-trap micro-fabrication processes enable, may provide a new quantum simulator architecture with broad flexibility in designing and scaling the arrangement of ions and their mutual interactions. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA), ONR, and the NIST Quantum Information Program.

Assessing the impact of aerosol-atmosphere interactions in convection-permitting regional climate simulations: the Rolf medicane in 2011

NASA Astrophysics Data System (ADS)

José Gómez-Navarro, Juan; María López-Romero, José; Palacios-Peña, Laura; Montávez, Juan Pedro; Jiménez-Guerrero, Pedro

2017-04-01

A critical challenge for assessing regional climate change projections relies on improving the estimate of atmospheric aerosol impact on clouds and reducing the uncertainty associated with the use of parameterizations. In this sense, the horizontal grid spacing implemented in state-of-the-art regional climate simulations is typically 10-25 kilometers, meaning that very important processes such as convective precipitation are smaller than a grid box, and therefore need to be parameterized. This causes large uncertainties, as closure assumptions and a number of parameters have to be established by model tuning. Convection is a physical process that may be strongly conditioned by atmospheric aerosols, although the solution of aerosol-cloud interactions in warm convective clouds remains nowadays a very important scientific challenge, rendering parametrization of these complex processes an important bottleneck that is responsible from a great part of the uncertainty in current climate change projections. Therefore, the explicit simulation of convective processes might improve the quality and reliability of the simulations of the aerosol-cloud interactions in a wide range of atmospheric phenomena. Particularly over the Mediterranean, the role of aerosol particles is very important, being this a crossroad that fuels the mixing of particles from different sources (sea-salt, biomass burning, anthropogenic, Saharan dust, etc). Still, the role of aerosols in extreme events in this area such as medicanes has been barely addressed. This work aims at assessing the role of aerosol-atmosphere interaction in medicanes with the help of the regional chemistry/climate on-line coupled model WRF-CHEM run at a convection-permitting resolution. The analysis is exemplary based on the "Rolf" medicane (6-8 November 2011). Using this case study as reference, four sets of simulations are run with two spatial resolutions: one at a convection-permitting configuration of 4 km, and other at the lower resolution of 12 km, in whose case the convection has to be parameterized. Each configuration is used to produce two simulations, including and not including aerosol-radiation-cloud interactions. The comparison of the simulated output at different scales allows to evaluate the impact of sub-grid scale mixing of precursors on aerosol production. By focusing on these processes at different resolutions, the differences between convection-permitting models running at resolutions of 4 km to 12 km can be explored. Preliminary results indicate that the inclusion of aerosol effects may indeed impact the severity of this simulated medicane, especially sea salt aerosols, and leads to important spatial shifts and differences in intensity of surface precipitation.

Effects of checklist interface on non-verbal crew communications

NASA Technical Reports Server (NTRS)

Segal, Leon D.

1994-01-01

The investigation looked at the effects of the spatial layout and functionality of cockpit displays and controls on crew communication. Specifically, the study focused on the intra-cockpit crew interaction, and subsequent task performance, of airline pilots flying different configurations of a new electronic checklist, designed and tested in a high-fidelity simulator at NASA Ames Research Center. The first part of this proposal establishes the theoretical background for the assumptions underlying the research, suggesting that in the context of the interaction between a multi-operator crew and a machine, the design and configuration of the interface will affect interactions between individual operators and the machine, and subsequently, the interaction between operators. In view of the latest trends in cockpit interface design and flight-deck technology, in particular, the centralization of displays and controls, the introduction identifies certain problems associated with these modern designs and suggests specific design issues to which the expected results could be applied. A detailed research program and methodology is outlined and the results are described and discussed. Overall, differences in cockpit design were shown to impact the activity within the cockpit, including interactions between pilots and aircraft and the cooperative interactions between pilots.

Interactive Design Strategy for a Multi-Functional PAMAM Dendrimer-Based Nano-Therapeutic Using Computational Models and Experimental Analysis

PubMed Central

Lee, Inhan; Williams, Christopher R.; Athey, Brian D.; Baker, James R.

2010-01-01

Molecular dynamics simulations of nano-therapeutics as a final product and of all intermediates in the process of generating a multi-functional nano-therapeutic based on a poly(amidoamine) (PAMAM) dendrimer were performed along with chemical analyses of each of them. The actual structures of the dendrimers were predicted, based on potentiometric titration, gel permeation chromatography, and NMR. The chemical analyses determined the numbers of functional molecules, based on the actual structure of the dendrimer. Molecular dynamics simulations calculated the configurations of the intermediates and the radial distributions of functional molecules, based on their numbers. This interactive process between the simulation results and the chemical analyses provided a further strategy to design the next reaction steps and to gain insight into the products at each chemical reaction step. PMID:20700476

Prediction of Environmental Impact of High-Energy Materials with Atomistic Computer Simulations

DTIC Science & Technology

2010-11-01

from a training set of compounds. Other methods include Quantitative Struc- ture-Activity Relationship ( QSAR ) and Quantitative Structure-Property...26 28 the development of QSPR/ QSAR models, in contrast to boiling points and critical parameters derived from empirical correlations, to improve...Quadratic Configuration Interaction Singles Doubles QSAR Quantitative Structure-Activity Relationship QSPR Quantitative Structure-Property

Applications of Computer Graphics in Engineering

NASA Technical Reports Server (NTRS)

1975-01-01

Various applications of interactive computer graphics to the following areas of science and engineering were described: design and analysis of structures, configuration geometry, animation, flutter analysis, design and manufacturing, aircraft design and integration, wind tunnel data analysis, architecture and construction, flight simulation, hydrodynamics, curve and surface fitting, gas turbine engine design, analysis, and manufacturing, packaging of printed circuit boards, spacecraft design.

Characterization of Aerodynamic Interactions with the Mars Science Laboratory Reaction Control System Using Computation and Experiment

NASA Technical Reports Server (NTRS)

Schoenenberger, Mark; VanNorman, John; Rhode, Matthew; Paulson, John

2013-01-01

On August 5 , 2012, the Mars Science Laboratory (MSL) entry capsule successfully entered Mars' atmosphere and landed the Curiosity rover in Gale Crater. The capsule used a reaction control system (RCS) consisting of four pairs of hydrazine thrusters to fly a guided entry. The RCS provided bank control to fly along a flight path commanded by an onboard computer and also damped unwanted rates due to atmospheric disturbances and any dynamic instabilities of the capsule. A preliminary assessment of the MSL's flight data from entry showed that the capsule flew much as predicted. This paper will describe how the MSL aerodynamics team used engineering analyses, computational codes and wind tunnel testing in concert to develop the RCS system and certify it for flight. Over the course of MSL's development, the RCS configuration underwent a number of design iterations to accommodate mechanical constraints, aeroheating concerns and excessive aero/RCS interactions. A brief overview of the MSL RCS configuration design evolution is provided. Then, a brief description is presented of how the computational predictions of RCS jet interactions were validated. The primary work to certify that the RCS interactions were acceptable for flight was centered on validating computational predictions at hypersonic speeds. A comparison of computational fluid dynamics (CFD) predictions to wind tunnel force and moment data gathered in the NASA Langley 31-Inch Mach 10 Tunnel was the lynch pin to validating the CFD codes used to predict aero/RCS interactions. Using the CFD predictions and experimental data, an interaction model was developed for Monte Carlo analyses using 6-degree-of-freedom trajectory simulation. The interaction model used in the flight simulation is presented.

Manipulator interactive design with interconnected flexible elements

NASA Technical Reports Server (NTRS)

Singh, R. P.; Likins, P. W.

1983-01-01

This paper describes the development of an analysis tool for the interactive design of control systems for manipulators and similar electro-mechanical systems amenable to representation as structures in a topological chain. The chain consists of a series of elastic bodies subject to small deformations and arbitrary displacements. The bodies are connected by hinges which permit kinematic constraints, control, or relative motion with six degrees of freedom. The equations of motion for the chain configuration are derived via Kane's method, extended for application to interconnected flexible bodies with time-varying boundary conditions. A corresponding set of modal coordinates has been selected. The motion equations are imbedded within a simulation that transforms the vector-dyadic equations into scalar form for numerical integration. The simulation also includes a linear, time-invariant controler specified in transfer function format and a set of sensors and actuators that interface between the structure and controller. The simulation is driven by an interactive set-up program resulting in an easy-to-use analysis tool.

Simulation of self-induced unsteady motion in the near wake of a Joukowski airfoil

NASA Technical Reports Server (NTRS)

Ghia, K. N.; Osswald, G. A.; Ghia, U.

1986-01-01

The unsteady Navier-Stokes analysis is shown to be capable of analyzing the massively separated, persistently unsteady flow in the post-stall regime of a Joukowski airfoil for an angle of attack as high as 53 degrees. The analysis has provided the detailed flow structure, showing the complex vortex interaction for this configuration. The aerodynamic coefficients for lift, drag, and moment were calculated. So far only the spatial structure of the vortex interaction was computed. It is now important to potentially use the large-scale vortex interactions, an additional energy source, to improve the aerodynamic performance.

Primary zone dynamics in a gas turbine combustor

NASA Technical Reports Server (NTRS)

Sullivan, J. P.; Barron, D.; Seal, M.; Morgan, D.; Murthy, S. N. B.

1989-01-01

Fluid mechanical investigations simulating the flow in the primary zone of a gas turbine combustor are presented using three generic test rigs: (1) rotating pipe yielding a swirling jet of air; (2) primary zone model with a single swirler and various primary jet configurations, operated with air; and (3) two rectangular models of a (stretched-out) annular combustor with five swirlers in the backwall and with various primary jet configurations, one operated with air and the other with water. Concentration measurements are obtained using laser sheet imaging techniques and velocity measurements using a laser Doppler velocimeter. The results show recirculation zones, intense mixing, instabilities of the interacting jets and the presence of large random vortical motions. The flowfields are shown to exhibit bimodal behavior, have asymmetries despite symmetrical geometry and inlet conditions and display strong jet/swirler and swirler/swirler interactions.

Spaceborne computer executive routine functional design specification. Volume 2: Computer executive design for space station/base

NASA Technical Reports Server (NTRS)

Kennedy, J. R.; Fitzpatrick, W. S.

1971-01-01

The computer executive functional system design concepts derived from study of the Space Station/Base are presented. Information Management System hardware configuration as directly influencing the executive design is reviewed. The hardware configuration and generic executive design requirements are considered in detail in a previous report (System Configuration and Executive Requirements Specifications for Reusable Shuttle and Space Station/Base, 9/25/70). This report defines basic system primitives and delineates processes and process control. Supervisor states are considered for describing basic multiprogramming and multiprocessing systems. A high-level computer executive including control of scheduling, allocation of resources, system interactions, and real-time supervisory functions is defined. The description is oriented to provide a baseline for a functional simulation of the computer executive system.

Simulations of two sedimenting-interacting spheres with different sizes and initial configurations using immersed boundary method

NASA Astrophysics Data System (ADS)

Liao, Chuan-Chieh; Hsiao, Wen-Wei; Lin, Ting-Yu; Lin, Chao-An

2015-06-01

Numerical investigations are carried out for the drafting, kissing and tumbling (DKT) phenomenon of two freely falling spheres within a long container by using an immersed-boundary method. The method is first validated with flows induced by a sphere settling under gravity in a small container for which experimental data are available. The hydrodynamic interactions of two spheres are then studied with different sizes and initial configurations. When a regular sphere is placed below the larger one, the duration of kissing decreases in pace with the increase in diameter ratio. On the other hand, the time duration of the kissing stage increases in tandem with the increase in diameter ratio as the large sphere is placed below the regular one, and there is no DKT interactions beyond threshold diameter ratio. Also, the gap between homogeneous spheres remains constant at the terminal velocity, whereas the gaps between the inhomogeneous spheres increase due to the differential terminal velocity.

Ocean-ice interaction in the marginal ice zone using synthetic aperture radar imagery

NASA Technical Reports Server (NTRS)

Liu, Antony K.; Peng, Chich Y.; Weingartner, Thomas J.

1994-01-01

Ocean-ice interaction processes in the marginal ice zone (MIZ) by wind, waves, and mesoscale features, such as up/downwelling and eddies are studied using Earth Remote-Sensing Satellite (ERS) 1 synthetic aperture radar (SAR) images and an ocean-ice interaction model. A sequence of seven SAR images of the MIZ in the Chukchi Sea with 3 or 6 days interval are investigated for ice edge advance/retreat. Simultaneous current measurements from the northeast Chukchi Sea, as well as the Barrow wind record, are used to interpret the MIZ dynamics. SAR spectra of waves in ice and ocean waves in the Bering and Chukchi Sea are compared for the study of wave propagation and dominant SAR imaging mechanism. By using the SAR-observed ice edge configuration and wind and wave field in the Chukchi Sea as inputs, a numerical simulation has been performed with the ocean-ice interaction model. After 3 days of wind and wave forcing the resulting ice edge configuration, eddy formation, and flow velocity field are shown to be consistent with SAR observations.

Exploring Binding Properties of Agonists Interacting with a δ-Opioid Receptor

PubMed Central

Collu, Francesca; Ceccarelli, Matteo; Ruggerone, Paolo

2012-01-01

Ligand-receptor interactions are at the basis of the mediation of our physiological responses to a large variety of ligands, such as hormones, neurotransmitters and environmental stimulants, and their tuning represents the goal of a large variety of therapies. Several molecular details of these interactions are still largely unknown. In an effort to shed some light on this important issue, we performed a computational study on the interaction of two related compounds differing by a single methyl group (clozapine and desmethylclozapine) with a -opioid receptor. According to experiments, desmethylclozapine is more active than clozapine, providing a system well suited for a comparative study. We investigated stable configurations of the two drugs inside the receptor by simulating their escape routes by molecular dynamics simulations. Our results point out that the action of the compounds might be related to the spatial and temporal distribution of the affinity sites they visit during their permanency. Moreover, no particularly pronounced structural perturbations of the receptor were detected during the simulations, reinforcing the idea of a strong dynamical character of the interaction process, with an important role played by the solvent in addition. PMID:23300729

Molecular dynamics simulation of metal nanoislands growth

NASA Astrophysics Data System (ADS)

Kapralov, N. V.; Babich, E. S.; Redkov, A. V.

2017-11-01

We present the atomistic model and the simulation of a self-assembled growth of a silver nanoisland film and small groups of nanoislands on a glass substrate after thermal poling of the glass with a profiled electrode. The calculations were performed in molecular dynamics simulator LAMMPS taking into account the diffusion of the metal atoms towards and along the glass surface and their clustering. Lennard-Jones potential was used to describe metal-metal and metal-glass interaction. The potential parameters were determined to provide qualitative coincidence of the simulated configurations of the metal nanostructures and the experimental ones, such as an isolated nanoisland, a pair and a set of three nanoislands and a “plasmonic molecule”.

On the contributions of diffusion and thermal activation to electron transfer between Phormidium laminosum plastocyanin and cytochrome f: Brownian dynamics simulations with explicit modeling of nonpolar desolvation interactions and electron transfer events.

PubMed

Gabdoulline, Razif R; Wade, Rebecca C

2009-07-08

The factors that determine the extent to which diffusion and thermal activation processes govern electron transfer (ET) between proteins are debated. The process of ET between plastocyanin (PC) and cytochrome f (CytF) from the cyanobacterium Phormidium laminosum was initially thought to be diffusion-controlled but later was found to be under activation control (Schlarb-Ridley, B. G.; et al. Biochemistry 2005, 44, 6232). Here we describe Brownian dynamics simulations of the diffusional association of PC and CytF, from which ET rates were computed using a detailed model of ET events that was applied to all of the generated protein configurations. The proteins were modeled as rigid bodies represented in atomic detail. In addition to electrostatic forces, which were modeled as in our previous simulations of protein-protein association, the proteins interacted by a nonpolar desolvation (hydrophobic) force whose derivation is described here. The simulations yielded close to realistic residence times of transient protein-protein encounter complexes of up to tens of microseconds. The activation barrier for individual ET events derived from the simulations was positive. Whereas the electrostatic interactions between P. laminosum PC and CytF are weak, simulations for a second cyanobacterial PC-CytF pair, that from Nostoc sp. PCC 7119, revealed ET rates influenced by stronger electrostatic interactions. In both cases, the simulations imply significant contributions to ET from both diffusion and thermal activation processes.

A parallel interaction potential approach coupled with the immersed boundary method for fully resolved simulations of deformable interfaces and membranes

NASA Astrophysics Data System (ADS)

Spandan, Vamsi; Meschini, Valentina; Ostilla-Mónico, Rodolfo; Lohse, Detlef; Querzoli, Giorgio; de Tullio, Marco D.; Verzicco, Roberto

2017-11-01

In this paper we show and discuss how the deformation dynamics of closed liquid-liquid interfaces (for example drops and bubbles) can be replicated with use of a phenomenological interaction potential model. This new approach to simulate liquid-liquid interfaces is based on the fundamental principle of minimum potential energy where the total potential energy depends on the extent of deformation of a spring network distributed on the surface of the immersed drop or bubble. Simulating liquid-liquid interfaces using this model require computing ad-hoc elastic constants which is done through a reverse-engineered approach. The results from our simulations agree very well with previous studies on the deformation of drops in standard flow configurations such as a deforming drop in a shear flow or cross flow. The interaction potential model is highly versatile, computationally efficient and can be easily incorporated into generic single phase fluid solvers to also simulate complex fluid-structure interaction problems. This is shown by simulating flow in the left ventricle of the heart with mechanical and natural mitral valves where the imposed flow, motion of ventricle and valves dynamically govern the behaviour of each other. Results from these simulations are compared with ad-hoc in-house experimental measurements. Finally, we present a simple and easy to implement parallelisation scheme, as high performance computing is unavoidable when studying large scale problems involving several thousands of simultaneously deforming bodies in highly turbulent flows.

Virtual environment display for a 3D audio room simulation

NASA Technical Reports Server (NTRS)

Chapin, William L.; Foster, Scott H.

1992-01-01

The development of a virtual environment simulation system integrating a 3D acoustic audio model with an immersive 3D visual scene is discussed. The system complements the acoustic model and is specified to: allow the listener to freely move about the space, a room of manipulable size, shape, and audio character, while interactively relocating the sound sources; reinforce the listener's feeling of telepresence in the acoustical environment with visual and proprioceptive sensations; enhance the audio with the graphic and interactive components, rather than overwhelm or reduce it; and serve as a research testbed and technology transfer demonstration. The hardware/software design of two demonstration systems, one installed and one portable, are discussed through the development of four iterative configurations.

Fluid-Structure Interaction Modeling of Intracranial Aneurysm Hemodynamics: Effects of Different Assumptions

NASA Astrophysics Data System (ADS)

Rajabzadeh Oghaz, Hamidreza; Damiano, Robert; Meng, Hui

2015-11-01

Intracranial aneurysms (IAs) are pathological outpouchings of cerebral vessels, the progression of which are mediated by complex interactions between the blood flow and vasculature. Image-based computational fluid dynamics (CFD) has been used for decades to investigate IA hemodynamics. However, the commonly adopted simplifying assumptions in CFD (e.g. rigid wall) compromise the simulation accuracy and mask the complex physics involved in IA progression and eventual rupture. Several groups have considered the wall compliance by using fluid-structure interaction (FSI) modeling. However, FSI simulation is highly sensitive to numerical assumptions (e.g. linear-elastic wall material, Newtonian fluid, initial vessel configuration, and constant pressure outlet), the effects of which are poorly understood. In this study, a comprehensive investigation of the sensitivity of FSI simulations in patient-specific IAs is investigated using a multi-stage approach with a varying level of complexity. We start with simulations incorporating several common simplifications: rigid wall, Newtonian fluid, and constant pressure at the outlets, and then we stepwise remove these simplifications until the most comprehensive FSI simulations. Hemodynamic parameters such as wall shear stress and oscillatory shear index are assessed and compared at each stage to better understand the sensitivity of in FSI simulations for IA to model assumptions. Supported by the National Institutes of Health (1R01 NS 091075-01).

A Generalized Form of Context-Dependent Psychophysiological Interactions (gPPI): A Comparison to Standard Approaches

PubMed Central

McLaren, Donald G.; Ries, Michele L.; Xu, Guofan; Johnson, Sterling C.

2012-01-01

Functional MRI (fMRI) allows one to study task-related regional responses and task-dependent connectivity analysis using psychophysiological interaction (PPI) methods. The latter affords the additional opportunity to understand how brain regions interact in a task-dependent manner. The current implementation of PPI in Statistical Parametric Mapping (SPM8) is configured primarily to assess connectivity differences between two task conditions, when in practice fMRI tasks frequently employ more than two conditions. Here we evaluate how a generalized form of context-dependent PPI (gPPI; http://www.nitrc.org/projects/gppi), which is configured to automatically accommodate more than two task conditions in the same PPI model by spanning the entire experimental space, compares to the standard implementation in SPM8. These comparisons are made using both simulations and an empirical dataset. In the simulated dataset, we compare the interaction beta estimates to their expected values and model fit using the Akaike Information Criterion (AIC). We found that interaction beta estimates in gPPI were robust to different simulated data models, were not different from the expected beta value, and had better model fits than when using standard PPI (sPPI) methods. In the empirical dataset, we compare the model fit of the gPPI approach to sPPI. We found that the gPPI approach improved model fit compared to sPPI. There were several regions that became non-significant with gPPI. These regions all showed significantly better model fits with gPPI. Also, there were several regions where task-dependent connectivity was only detected using gPPI methods, also with improved model fit. Regions that were detected with all methods had more similar model fits. These results suggest that gPPI may have greater sensitivity and specificity than standard implementation in SPM. This notion is tempered slightly as there is no gold standard; however, data simulations with a known outcome support our conclusions about gPPI. In sum, the generalized form of context-dependent PPI approach has increased flexibility of statistical modeling, and potentially improves model fit, specificity to true negative findings, and sensitivity to true positive findings. PMID:22484411

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

2018-03-01

Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

Developing a Data Set and Processing Methodology for Fluid/Structure Interaction Code Validation

DTIC Science & Technology

2007-06-01

50 29. 9-Probe Wake Survey Rake Configurations...structural stability and fatigue in test article components and, in general, in facility support structures and rotating machinery blading . Both T&E... blade analysis and simulations. To ensure the accuracy of the U of CO technology, validation using flight-test data and test data from a wind tunnel

Specific and Non-Specific Protein Association in Solution: Computation of Solvent Effects and Prediction of First-Encounter Modes for Efficient Configurational Bias Monte Carlo Simulations

PubMed Central

Cardone, Antonio; Pant, Harish; Hassan, Sergio A.

2013-01-01

Weak and ultra-weak protein-protein association play a role in molecular recognition, and can drive spontaneous self-assembly and aggregation. Such interactions are difficult to detect experimentally, and are a challenge to the force field and sampling technique. A method is proposed to identify low-population protein-protein binding modes in aqueous solution. The method is designed to identify preferential first-encounter complexes from which the final complex(es) at equilibrium evolves. A continuum model is used to represent the effects of the solvent, which accounts for short- and long-range effects of water exclusion and for liquid-structure forces at protein/liquid interfaces. These effects control the behavior of proteins in close proximity and are optimized based on binding enthalpy data and simulations. An algorithm is described to construct a biasing function for self-adaptive configurational-bias Monte Carlo of a set of interacting proteins. The function allows mixing large and local changes in the spatial distribution of proteins, thereby enhancing sampling of relevant microstates. The method is applied to three binary systems. Generalization to multiprotein complexes is discussed. PMID:24044772

Configuration Management File Manager Developed for Numerical Propulsion System Simulation

NASA Technical Reports Server (NTRS)

Follen, Gregory J.

1997-01-01

One of the objectives of the High Performance Computing and Communication Project's (HPCCP) Numerical Propulsion System Simulation (NPSS) is to provide a common and consistent way to manage applications, data, and engine simulations. The NPSS Configuration Management (CM) File Manager integrated with the Common Desktop Environment (CDE) window management system provides a common look and feel for the configuration management of data, applications, and engine simulations for U.S. engine companies. In addition, CM File Manager provides tools to manage a simulation. Features include managing input files, output files, textual notes, and any other material normally associated with simulation. The CM File Manager includes a generic configuration management Application Program Interface (API) that can be adapted for the configuration management repositories of any U.S. engine company.

Suppressing Two-Plasmon Decay with Laser Frequency Detuning

DOE PAGES

Follett, R. K.; Shaw, J. G.; Myatt, J. F.; ...

2018-03-30

Three-dimensional laser-plasma interaction simulations show that laser frequency detuning by an amount achievable with current laser technology can be used to suppress the two-plasmon decay (TPD) instability and the corresponding hot-electron generation. For the plasma conditions and laser configuration in a direct-drive inertial confinement fusion implosion on the OMEGA laser, the simulations show that ~0.7% laser frequency detuning is sufficient to eliminate TPD-driven hot-electron generation in current experiments. In conclusion, this allows for higher ablation pressures in future implosion designs by using higher laser intensities.

Suppressing Two-Plasmon Decay with Laser Frequency Detuning

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

Follett, R. K.; Shaw, J. G.; Myatt, J. F.

Three-dimensional laser-plasma interaction simulations show that laser frequency detuning by an amount achievable with current laser technology can be used to suppress the two-plasmon decay (TPD) instability and the corresponding hot-electron generation. For the plasma conditions and laser configuration in a direct-drive inertial confinement fusion implosion on the OMEGA laser, the simulations show that ~0.7% laser frequency detuning is sufficient to eliminate TPD-driven hot-electron generation in current experiments. In conclusion, this allows for higher ablation pressures in future implosion designs by using higher laser intensities.

Suppressing Two-Plasmon Decay with Laser Frequency Detuning

NASA Astrophysics Data System (ADS)

Follett, R. K.; Shaw, J. G.; Myatt, J. F.; Palastro, J. P.; Short, R. W.; Froula, D. H.

2018-03-01

Three-dimensional laser-plasma interaction simulations show that laser frequency detuning by an amount achievable with current laser technology can be used to suppress the two-plasmon decay (TPD) instability and the corresponding hot-electron generation. For the plasma conditions and laser configuration in a direct-drive inertial confinement fusion implosion on the OMEGA laser, the simulations show that ˜0.7 % laser frequency detuning is sufficient to eliminate TPD-driven hot-electron generation in current experiments. This allows for higher ablation pressures in future implosion designs by using higher laser intensities.

Diffusion reordering kinetics in lattice-gas systems: Time evolution of configurational entropy and internal energy

NASA Astrophysics Data System (ADS)

Weinketz, Sieghard

1998-07-01

The reordering kinetics of a diffusion lattice-gas system of adsorbates with nearest- and next-nearest-neighbor interactions on a square lattice is studied within a dynamic Monte Carlo simulation, as it evolves towards the equilibrium from a given initial configuration, at a constant temperature. The diffusion kinetics proceeds through adsorbate hoppings to empty nearest-neighboring sites (Kawasaki dynamics). The Monte Carlo procedure allows a ``real'' time definition from the local transition rates, and the configurational entropy and internal energy can be obtained from the lattice configuration at any instant t by counting the local clusters and using the C2 approximation of the cluster variation method. These state functions are then used in their nonequilibrium form as a direct measure of reordering along the time. Different reordering processes are analyzed within this approach, presenting a rich variety of behaviors. It can also be shown that the time derivative of entropy (times temperature) is always equal to or lower than the time derivative of energy, and that the reordering path is always strongly dependent on the initial order, presenting in some cases an ``invariance'' of the entropy function to the magnitude of the interactions as far as the final order is unaltered.

Planning additional drilling campaign using two-space genetic algorithm: A game theoretical approach

NASA Astrophysics Data System (ADS)

Kumral, Mustafa; Ozer, Umit

2013-03-01

Grade and tonnage are the most important technical uncertainties in mining ventures because of the use of estimations/simulations, which are mostly generated from drill data. Open pit mines are planned and designed on the basis of the blocks representing the entire orebody. Each block has different estimation/simulation variance reflecting uncertainty to some extent. The estimation/simulation realizations are submitted to mine production scheduling process. However, the use of a block model with varying estimation/simulation variances will lead to serious risk in the scheduling. In the medium of multiple simulations, the dispersion variances of blocks can be thought to regard technical uncertainties. However, the dispersion variance cannot handle uncertainty associated with varying estimation/simulation variances of blocks. This paper proposes an approach that generates the configuration of the best additional drilling campaign to generate more homogenous estimation/simulation variances of blocks. In other words, the objective is to find the best drilling configuration in such a way as to minimize grade uncertainty under budget constraint. Uncertainty measure of the optimization process in this paper is interpolation variance, which considers data locations and grades. The problem is expressed as a minmax problem, which focuses on finding the best worst-case performance i.e., minimizing interpolation variance of the block generating maximum interpolation variance. Since the optimization model requires computing the interpolation variances of blocks being simulated/estimated in each iteration, the problem cannot be solved by standard optimization tools. This motivates to use two-space genetic algorithm (GA) approach to solve the problem. The technique has two spaces: feasible drill hole configuration with minimization of interpolation variance and drill hole simulations with maximization of interpolation variance. Two-space interacts to find a minmax solution iteratively. A case study was conducted to demonstrate the performance of approach. The findings showed that the approach could be used to plan a new drilling campaign.

Domain-wall trapping in a ferromagnetic nanowire network

NASA Astrophysics Data System (ADS)

Saitoh, E.; Tanaka, M.; Miyajima, H.; Yamaoka, T.

2003-05-01

The magnetic domain configuration in a submicron Ni81Fe19 wire network has been investigated by magnetic force microscopy. To improve the responsivity of the magnetic force microscope, an active quality factor autocontrol method was adopted. In the remanent state, domain walls were observed trapped firmly at the vertexes of the network. The magnetic domain configurations appear to minimize the exchange energy at the vertexes. These results indicate that the magnetic property of the ferromagnetic network can be described in terms of the uniform magnetic moments of the wires and interwire magnetic interactions at the vertexes. The observed structure of the domain walls is well reproduced by micromagnetic simulations.

Aerodynamic preliminary analysis system 2. Part 2: User's manuals

NASA Technical Reports Server (NTRS)

Divan, P.

1981-01-01

An aerodynamic analysis system based on potential theory at subsonic/supersonic speeds and impact type finite element solutions at hypersonic conditions is described. Three dimensional configurations having multiple nonplanar surfaces of arbitrary planform and bodies of noncircular contour may be analyzed. Static, rotary, and control longitudinal and lateral directional chracteristics may be generated. The analysis has been implemented on a time sharing system in conjunction with an input tablet digitizer and an interactive graphics input/output display and editing terminal to maximize its responsiveness to the preliminary analysis problem. Typical simulation indicates that program provides an efficient analysis for systematically performing various aerodynamic configuration tradeoff and evaluation studies.

METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Giorgino, Toni; Laio, Alessandro; Rodriguez, Alex

2017-08-01

Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis of MD trajectories often relies on the choice of collective variables (CVs) along which the dynamics of the system is projected. We developed a graphical user interface (GUI) for facilitating the interactive choice of the appropriate CVs. The GUI allows: defining interactively new CVs; partitioning the configurations into microstates characterized by similar values of the CVs; calculating the free energies of the microstates for both unbiased and biased (metadynamics) simulations; clustering the microstates in kinetic basins; visualizing the free energy landscape as a function of a subset of the CVs used for the analysis. A simple mouse click allows one to quickly inspect structures corresponding to specific points in the landscape.

Diffusion in Coulomb crystals.

PubMed

Hughto, J; Schneider, A S; Horowitz, C J; Berry, D K

2011-07-01

Diffusion in Coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants D from molecular dynamics simulations. We find that D for Coulomb crystals with relatively soft-core 1/r interactions may be larger than D for Lennard-Jones or other solids with harder-core interactions. Diffusion, for simulations of nearly perfect body-centered-cubic lattices, involves the exchange of ions in ringlike configurations. Here ions "hop" in unison without the formation of long lived vacancies. Diffusion, for imperfect crystals, involves the motion of defects. Finally, we find that diffusion, for an amorphous system rapidly quenched from Coulomb parameter Γ=175 to Coulomb parameters up to Γ=1750, is fast enough that the system starts to crystalize during long simulation runs. These results strongly suggest that Coulomb solids in cold white dwarf stars, and the crust of neutron stars, will be crystalline and not amorphous.

Co-located haptic and 3D graphic interface for medical simulations.

PubMed

Berkelman, Peter; Miyasaka, Muneaki; Bozlee, Sebastian

2013-01-01

We describe a system which provides high-fidelity haptic feedback in the same physical location as a 3D graphical display, in order to enable realistic physical interaction with virtual anatomical tissue during modelled procedures such as needle driving, palpation, and other interventions performed using handheld instruments. The haptic feedback is produced by the interaction between an array of coils located behind a thin flat LCD screen, and permanent magnets embedded in the instrument held by the user. The coil and magnet configuration permits arbitrary forces and torques to be generated on the instrument in real time according to the dynamics of the simulated tissue by activating the coils in combination. A rigid-body motion tracker provides position and orientation feedback of the handheld instrument to the computer simulation, and the 3D display is produced using LCD shutter glasses and a head-tracking system for the user.

ViSBARD: Visual System for Browsing, Analysis and Retrieval of Data

NASA Astrophysics Data System (ADS)

Roberts, D. Aaron; Boller, Ryan; Rezapkin, V.; Coleman, J.; McGuire, R.; Goldstein, M.; Kalb, V.; Kulkarni, R.; Luckyanova, M.; Byrnes, J.; Kerbel, U.; Candey, R.; Holmes, C.; Chimiak, R.; Harris, B.

2018-04-01

ViSBARD interactively visualizes and analyzes space physics data. It provides an interactive integrated 3-D and 2-D environment to determine correlations between measurements across many spacecraft. It supports a variety of spacecraft data products and MHD models and is easily extensible to others. ViSBARD provides a way of visualizing multiple vector and scalar quantities as measured by many spacecraft at once. The data are displayed three-dimesionally along the orbits which may be displayed either as connected lines or as points. The data display allows the rapid determination of vector configurations, correlations between many measurements at multiple points, and global relationships. With the addition of magnetohydrodynamic (MHD) model data, this environment can also be used to validate simulation results with observed data, use simulated data to provide a global context for sparse observed data, and apply feature detection techniques to the simulated data.

Direct Numerical Simulation of Passive Scalar Mixing in Shock Turbulence Interaction

NASA Astrophysics Data System (ADS)

Gao, Xiangyu; Bermejo-Moreno, Ivan; Larsson, Johan

2017-11-01

Passive scalar mixing in the canonical shock-turbulence interaction configuration is investigated through shock-capturing Direct Numerical Simulations (DNS). Scalar fields with different Schmidt numbers are transported by an initially isotropic turbulent flow field passing across a nominally planar shock wave. A solution-adaptive hybrid numerical scheme on Cartesian structured grids is used, that combines a fifth-order WENO scheme near shocks and a sixth-order central-difference scheme away from shocks. The simulations target variations in the shock Mach number, M (from 1.5 to 3), turbulent Mach number, Mt (from 0.1 to 0.4, including wrinkled- and broken-shock regimes), and scalar Schmidt numbers, Sc (from 0.5 to 2), while keeping the Taylor microscale Reynolds number constant (Reλ 40). The effects on passive scalar statistics are investigated, including the streamwise evolution of scalar variance budgets, pdfs and spectra, in comparison with their temporal evolution in decaying isotropic turbulence.

Variability of Europa's Interaction with the Jovian Magnetosphere

NASA Astrophysics Data System (ADS)

Hale, J. M.; Paty, C. S.; Crary, F. J.; Jones, A. J.

2017-12-01

In anticipation of the arrival of the Europa Clipper mission at its destination, this work characterizes the interaction of Europa with the Jovian magnetosphere using a multifluid MHD treatment. In order to accomplish this, the system is simulated in multiple relevant configurations, including cases in which Europa is without an exosphere and cases with an exosphere. While not a reflection of reality, simulations of the system without a Europan exosphere—and ionosphere—allow for quantification of the effects of the induced dipole separate from those of plasma sourced at Europa. In the cases in which an exosphere is simulated, asymmetries due to the sputtering derived nature of the exosphere are included. Ionization of exospheric material is calculated dynamically using electron impact ionization, photoionization, and ion charge exchange. Additionally, changes between when Europa is inside of or outside of the Jovian plasma sheet are investigated, as this may cause significant alteration to the Europan ionosphere between Europa Clipper's various flybys.

Computational fluid-structure interaction: methods and application to a total cavopulmonary connection

NASA Astrophysics Data System (ADS)

Bazilevs, Yuri; Hsu, M.-C.; Benson, D. J.; Sankaran, S.; Marsden, A. L.

2009-12-01

The Fontan procedure is a surgery that is performed on single-ventricle heart patients, and, due to the wide range of anatomies and variations among patients, lends itself nicely to study by advanced numerical methods. We focus on a patient-specific Fontan configuration, and perform a fully coupled fluid-structure interaction (FSI) analysis of hemodynamics and vessel wall motion. To enable physiologically realistic simulations, a simple approach to constructing a variable-thickness blood vessel wall description is proposed. Rest and exercise conditions are simulated and rigid versus flexible vessel wall simulation results are compared. We conclude that flexible wall modeling plays an important role in predicting quantities of hemodynamic interest in the Fontan connection. To the best of our knowledge, this paper presents the first three-dimensional patient-specific fully coupled FSI analysis of a total cavopulmonary connection that also includes large portions of the pulmonary circulation.

Noise of a model counterrotation propeller with simulated fuselage and support pylon at takeoff/approach conditions

NASA Technical Reports Server (NTRS)

Woodward, Richard P.; Hughes, Christopher E.

1989-01-01

Two modern high-speed advanced counterrotation propellers, F7/A7 and F7/A3 were tested in the NASA Lewis Research Centers's 9- by 15-foot Anechoic Wind Tunnel at simulated takeoff/approach conditions of 0.2 Mach number. Both rotors were of similar diameter on the F7/A7 propeller, while the aft rotor diameter of the F7/A3 propeller was 85 percent of the forward propeller to reduce tip vortex-aft rotor interaction. The two propellers were designed for similar performance. The propellers were tested in both the clean configuration, and installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic measurements were made with an axially translating microphone probe, and with a polar microphone probe which was fixed to the propeller nacelle and could make both sideline and circumferential acoustic surveys. Aerodynamic measurements were also made to establish propeller operating conditions. The propellers were run at blade setting angles (fron angle/rear angle) of 41.1/39.4 deg for the F7/A7 propeller, and 41.1/46.4 deg for the F7/A3 propeller. The forward rotors were tested over a range of tip speeds from 165 to 259 m/sec (540 to 850 ft/sec), and both propellers were tested at the maximum rotor-rotor spacing, based on pitch change axis separation, of 14.99 cm (5.90 in.). The data presented in this paper are for 0 deg propeller axis angle of attack. Results are presented for the baseline, pylon-alone, and strut + fuselage configurations. The presence of the simulated fuselage resulted in higher rotor-alone tone levels in a direction normal to the advancing propeller blade near the fuselage. A corresponding rotor-alone tone reduction was often observed 180 deg circumferentially from this region of increased noise. A significant rotor-alone increase for both rotors was observed diametrically opposite the fuselage. In some cases, interaction tone levels were likewise affected by the simulated installation.

Atomistic models of vacancy-mediated diffusion in silicon

NASA Astrophysics Data System (ADS)

Dunham, Scott T.; Wu, Can Dong

1995-08-01

Vacancy-mediated diffusion of dopants in silicon is investigated using Monte Carlo simulations of hopping diffusion, as well as analytic approximations based on atomistic considerations. Dopant/vacancy interaction potentials are assumed to extend out to third-nearest neighbor distances, as required for pair diffusion theories. Analysis focusing on the third-nearest neighbor sites as bridging configurations for uncorrelated hops leads to an improved analytic model for vacancy-mediated dopant diffusion. The Monte Carlo simulations of vacancy motion on a doped silicon lattice verify the analytic results for moderate doping levels. For very high doping (≳2×1020 cm-3) the simulations show a very rapid increase in pair diffusivity due to interactions of vacancies with more than one dopant atom. This behavior has previously been observed experimentally for group IV and V atoms in silicon [Nylandsted Larsen et al., J. Appl. Phys. 73, 691 (1993)], and the simulations predict both the point of onset and doping dependence of the experimentally observed diffusivity enhancement.

Omega-Omega interaction on the Lattice

NASA Astrophysics Data System (ADS)

Yamada, Masanori; Halqcd Collaboration

2014-09-01

We report our results of central potential between two Omega baryons from 2+1 flavor full Lattice QCD simulation. In the past studies, there is a possibility that some decouplet baryons have a bound state. However, almost all decuplet baryons are unstable due to decays via the strong interaction. An exception is the Omega decuplte baryon, which is stable against the strong decays, so its interaction is suitable to be investigated. It is, however, still difficult to investigate the Omega-Omega interaction experimentally due to its short-life time via weak decays. Therefore, the lattice QCD study for the Omega-Omega interaction is necessary and important. We present results obtained by the extension of the HAL QCD method to the system of two decuplet baryons. Our numerical results are obtained from 2+1 flavor full QCD gauge configurations at L ~ 2 . 9 fm mπ ~ 701 MeV and mΩ ~ 1966 MeV, generated by the PACS-CS Collaboration. We find that the Omega-Omega interaction is strong attractive, but it's not strong enough to make a bound state at out simulation set up.

Effects of external magnetic field and magnetic anisotropy on chiral spin structures of square nanodisks investigated with a quantum simulation approach

NASA Astrophysics Data System (ADS)

Liu, Zhaosen; Ian, Hou

2016-04-01

We employed a quantum simulation approach to investigate the magnetic properties of monolayer square nanodisks with Dzyaloshinsky-Moriya (DM) interaction. The computational program converged very quickly, and generated chiral spin structures on the disk planes with good symmetry. When the DM interaction is sufficiently strong, multi-domain structures appears, their sizes or average distance between each pair of domains can be approximately described by a modified grid theory. We further found that the external magnetic field and uniaxial magnetic anisotropy both normal to the disk plane lead to reductions of the total free energy and total energy of the nanosystems, thus are able to stabilize and/or induce the vortical structures, however, the chirality of the vortex is still determined by the sign of the DM interaction parameter. Moreover, the geometric shape of the nanodisk affects the spin configuration on the disk plane as well.

Results of tests in the NASA/LARC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/OA105), volume 1

NASA Technical Reports Server (NTRS)

Thornton, D. E.

1974-01-01

Tests were conducted in the NASA Langley Research Center 31-inch continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to return to launch site (RTLS) abort separation. The model used was an 0.010-scale replica of the Space Shuttle Vehicle Configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the integrated Orbiter and external tank and the Orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and aileron deflections were also investigated.

Results of tests in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/0A105), volume 1

NASA Technical Reports Server (NTRS)

Thornton, D. E.

1974-01-01

Tests were conducted in the 31-inch continuous Flow Hypersonic Wind Tunnel to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to RTLS abort separation. The model used was an 0.010-scale replica of the Space Shuttle Vehicle Configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the integrated Orbiter and external tank and the Orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and airleron deflections were also investigated.

Results of tests in the NASA/LaRC 31-inch CFHT on an 0.010-scale model (32-OT) of the space shuttle configuration 3 to determine the RCS jet flowfield interaction effects on aerodynamic characteristics (IA60/0A105), volume 2

NASA Technical Reports Server (NTRS)

Thornton, D. E.

1974-01-01

Tests were conducted in the NASA Langley Research Center 31-inch continuous flow hypersonic wind tunnel from 14 February to 22 February 1974, to determine RCS jet interaction effect on the hypersonic aerodynamic and stability and control characteristics prior to RTLS abort separation. The model used was an 0.010-scale replica of the space shuttle vehicle configuration 3. Hypersonic stability data were obtained from tests at Mach 10.3 and dynamic pressure of 150 psf for the intergrated orbiter and external tank and the orbiter alone. RCS modes of pitch, yaw, and roll at free flight dynamic pressure simulation of 7, 20, and 50 psf were investigated. The effects of speedbrake, bodyflap, elevon, and aileron deflections were also investigated.

Work Practice Simulation of Complex Human-Automation Systems in Safety Critical Situations: The Brahms Generalized berlingen Model

NASA Technical Reports Server (NTRS)

Clancey, William J.; Linde, Charlotte; Seah, Chin; Shafto, Michael

2013-01-01

The transition from the current air traffic system to the next generation air traffic system will require the introduction of new automated systems, including transferring some functions from air traffic controllers to on­-board automation. This report describes a new design verification and validation (V&V) methodology for assessing aviation safety. The approach involves a detailed computer simulation of work practices that includes people interacting with flight-critical systems. The research is part of an effort to develop new modeling and verification methodologies that can assess the safety of flight-critical systems, system configurations, and operational concepts. The 2002 Ueberlingen mid-air collision was chosen for analysis and modeling because one of the main causes of the accident was one crew's response to a conflict between the instructions of the air traffic controller and the instructions of TCAS, an automated Traffic Alert and Collision Avoidance System on-board warning system. It thus furnishes an example of the problem of authority versus autonomy. It provides a starting point for exploring authority/autonomy conflict in the larger system of organization, tools, and practices in which the participants' moment-by-moment actions take place. We have developed a general air traffic system model (not a specific simulation of Überlingen events), called the Brahms Generalized Ueberlingen Model (Brahms-GUeM). Brahms is a multi-agent simulation system that models people, tools, facilities/vehicles, and geography to simulate the current air transportation system as a collection of distributed, interactive subsystems (e.g., airports, air-traffic control towers and personnel, aircraft, automated flight systems and air-traffic tools, instruments, crew). Brahms-GUeM can be configured in different ways, called scenarios, such that anomalous events that contributed to the Überlingen accident can be modeled as functioning according to requirements or in an anomalous condition, as occurred during the accident. Brahms-GUeM thus implicitly defines a class of scenarios, which include as an instance what occurred at Überlingen. Brahms-GUeM is a modeling framework enabling "what if" analysis of alternative work system configurations and thus facilitating design of alternative operations concepts. It enables subsequent adaption (reusing simulation components) for modeling and simulating NextGen scenarios. This project demonstrates that BRAHMS provides the capacity to model the complexity of air transportation systems, going beyond idealized and simple flights to include for example the interaction of pilots and ATCOs. The research shows clearly that verification and validation must include the entire work system, on the one hand to check that mechanisms exist to handle failures of communication and alerting subsystems and/or failures of people to notice, comprehend, or communicate problematic (unsafe) situations; but also to understand how people must use their own judgment in relating fallible systems like TCAS to other sources of information and thus to evaluate how the unreliability of automation affects system safety. The simulation shows in particular that distributed agents (people and automated systems) acting without knowledge of each others' actions can create a complex, dynamic system whose interactive behavior is unexpected and is changing too quickly to comprehend and control.

Gyrokinetic simulation of driftwave instability in field-reversed configuration

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

Fulton, D. P., E-mail: dfulton@trialphaenergy.com; University of California, Irvine, California 92697; Lau, C. K.

2016-05-15

Following the recent remarkable progress in magnetohydrodynamic (MHD) stability control in the C-2U advanced beam driven field-reversed configuration (FRC), turbulent transport has become one of the foremost obstacles on the path towards an FRC-based fusion reactor. Significant effort has been made to expand kinetic simulation capabilities in FRC magnetic geometry. The recently upgraded Gyrokinetic Toroidal Code (GTC) now accommodates realistic magnetic geometry from the C-2U experiment at Tri Alpha Energy, Inc. and is optimized to efficiently handle the FRC's magnetic field line orientation. Initial electrostatic GTC simulations find that ion-scale instabilities are linearly stable in the FRC core for realisticmore » pressure gradient drives. Estimated instability thresholds from linear GTC simulations are qualitatively consistent with critical gradients determined from experimental Doppler backscattering fluctuation data, which also find ion scale modes to be depressed in the FRC core. Beyond GTC, A New Code (ANC) has been developed to accurately resolve the magnetic field separatrix and address the interaction between the core and scrape-off layer regions, which ultimately determines global plasma confinement in the FRC. The current status of ANC and future development targets are discussed.« less

Gyrokinetic simulation of driftwave instability in field-reversed configuration

NASA Astrophysics Data System (ADS)

Fulton, D. P.; Lau, C. K.; Schmitz, L.; Holod, I.; Lin, Z.; Tajima, T.; Binderbauer, M. W.

2016-05-01

Following the recent remarkable progress in magnetohydrodynamic (MHD) stability control in the C-2U advanced beam driven field-reversed configuration (FRC), turbulent transport has become one of the foremost obstacles on the path towards an FRC-based fusion reactor. Significant effort has been made to expand kinetic simulation capabilities in FRC magnetic geometry. The recently upgraded Gyrokinetic Toroidal Code (GTC) now accommodates realistic magnetic geometry from the C-2U experiment at Tri Alpha Energy, Inc. and is optimized to efficiently handle the FRC's magnetic field line orientation. Initial electrostatic GTC simulations find that ion-scale instabilities are linearly stable in the FRC core for realistic pressure gradient drives. Estimated instability thresholds from linear GTC simulations are qualitatively consistent with critical gradients determined from experimental Doppler backscattering fluctuation data, which also find ion scale modes to be depressed in the FRC core. Beyond GTC, A New Code (ANC) has been developed to accurately resolve the magnetic field separatrix and address the interaction between the core and scrape-off layer regions, which ultimately determines global plasma confinement in the FRC. The current status of ANC and future development targets are discussed.

Constant pressure and temperature discrete-time Langevin molecular dynamics

NASA Astrophysics Data System (ADS)

Grønbech-Jensen, Niels; Farago, Oded

2014-11-01

We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems—a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.

Simulation and validation of larval sucker dispersal and retention through the restored Williamson River Delta and Upper Klamath Lake system, Oregon

USGS Publications Warehouse

Wood, Tamara M.; Hendrixson, Heather A.; Markle, Douglas F.; Erdman, Charles S.; Burdick, Summer M.; Ellsworth, Craig M.

2014-01-01

A hydrodynamic model with particle tracking was used to create individual-based simulations to describe larval fish dispersal through the restored Williamson River Delta and into Upper Klamath Lake, Oregon. The model was verified by converting particle ages to larval lengths and comparing these lengths to lengths of larvae in net catches. Correlations of simulated lengths with field data were moderate and suggested a species-specific difference in model performance. Particle trajectories through the delta were affected by wind speed and direction, lake elevation, and shoreline configuration. Once particles entered the lake, transport was a function of current speed and whether behavior enhanced transport (swimming aligned with currents) or countered transport through greater dispersal (faster random swimming). We tested sensitivity to swim speed (higher speeds led to greater dispersal and more retention), shoreline configuration (restoration increased retention relative to pre-restoration conditions), and lake elevation (retention was maximized at an intermediate elevation). The simulations also highlight additional biological questions, such as the extent to which spatially heterogeneous mortality or fish behavior and environmental cues could interact with wind-driven currents and contribute to patterns of dispersal.

A methodological approach to a realistic evaluation of skin absorbed doses during manipulation of radioactive sources by means of GAMOS Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Italiano, Antonio; Amato, Ernesto; Auditore, Lucrezia; Baldari, Sergio

2018-05-01

The accurate evaluation of the radiation burden associated with radiation absorbed doses to the skin of the extremities during the manipulation of radioactive sources is a critical issue in operational radiological protection, deserving the most accurate calculation approaches available. Monte Carlo simulation of the radiation transport and interaction is the gold standard for the calculation of dose distributions in complex geometries and in presence of extended spectra of multi-radiation sources. We propose the use of Monte Carlo simulations in GAMOS, in order to accurately estimate the dose to the extremities during manipulation of radioactive sources. We report the results of these simulations for 90Y, 131I, 18F and 111In nuclides in water solutions enclosed in glass or plastic receptacles, such as vials or syringes. Skin equivalent doses at 70 μm of depth and dose-depth profiles are reported for different configurations, highlighting the importance of adopting a realistic geometrical configuration in order to get accurate dosimetric estimations. Due to the easiness of implementation of GAMOS simulations, case-specific geometries and nuclides can be adopted and results can be obtained in less than about ten minutes of computation time with a common workstation.

Stochastic annealing simulations of defect interactions among subcascades

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

Heinisch, H.L.; Singh, B.N.

1997-04-01

The effects of the subcascade structure of high energy cascades on the temperature dependencies of annihilation, clustering and free defect production are investigated. The subcascade structure is simulated by closely spaced groups of lower energy MD cascades. The simulation results illustrate the strong influence of the defect configuration existing in the primary damage state on subsequent intracascade evolution. Other significant factors affecting the evolution of the defect distribution are the large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. Annealing simulations are also performedmore » on high-energy, subcascade-producing cascades generated with the binary collision approximation and calibrated to MD results.« less

A novel platform to study magnetized high-velocity collisionless shocks

DOE PAGES

Higginson, D. P.; Korneev, Ph; Béard, J.; ...

2014-12-13

An experimental platform to study the interaction of two colliding high-velocity (0.01–0.2c; 0.05–20 MeV) proton plasmas in a high strength (20 T) magnetic field is introduced. This platform aims to study the collision of magnetized plasmas accelerated via the Target-Normal-Sheath-Acceleration mechanism and initially separated by distances of a few hundred microns. The plasmas are accelerated from solid targets positioned inside a few cubic millimeter cavity located within a Helmholtz coil that provides up to 20 T magnetic fields. Various parameters of the plasmas at their interaction location are estimated. These show an interaction that is highly non-collisional, and that becomesmore » more and more dominated by the magnetic fields as time progresses (from 5 to 60 ps). Particle-in-cell simulations are used to reproduce the initial acceleration of the plasma both via simulations including the laser interaction and via simulations that start with preheated electrons (to save dramatically on computational expense). The benchmarking of such simulations with the experiment and with each other will be used to understand the physical interaction when a magnetic field is applied. In conclusion, the experimental density profile of the interacting plasmas is shown in the case without an applied magnetic magnetic field, so to show that without an applied field that the development of high-velocity shocks, as a result of particle-to-particle collisions, is not achievable in the configuration considered.« less

A novel platform to study magnetized high-velocity collisionless shocks

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

Higginson, D. P.; Korneev, Ph; Béard, J.

An experimental platform to study the interaction of two colliding high-velocity (0.01–0.2c; 0.05–20 MeV) proton plasmas in a high strength (20 T) magnetic field is introduced. This platform aims to study the collision of magnetized plasmas accelerated via the Target-Normal-Sheath-Acceleration mechanism and initially separated by distances of a few hundred microns. The plasmas are accelerated from solid targets positioned inside a few cubic millimeter cavity located within a Helmholtz coil that provides up to 20 T magnetic fields. Various parameters of the plasmas at their interaction location are estimated. These show an interaction that is highly non-collisional, and that becomesmore » more and more dominated by the magnetic fields as time progresses (from 5 to 60 ps). Particle-in-cell simulations are used to reproduce the initial acceleration of the plasma both via simulations including the laser interaction and via simulations that start with preheated electrons (to save dramatically on computational expense). The benchmarking of such simulations with the experiment and with each other will be used to understand the physical interaction when a magnetic field is applied. In conclusion, the experimental density profile of the interacting plasmas is shown in the case without an applied magnetic magnetic field, so to show that without an applied field that the development of high-velocity shocks, as a result of particle-to-particle collisions, is not achievable in the configuration considered.« less

The Virtual Brain: a simulator of primate brain network dynamics.

PubMed

Sanz Leon, Paula; Knock, Stuart A; Woodman, M Marmaduke; Domide, Lia; Mersmann, Jochen; McIntosh, Anthony R; Jirsa, Viktor

2013-01-01

We present The Virtual Brain (TVB), a neuroinformatics platform for full brain network simulations using biologically realistic connectivity. This simulation environment enables the model-based inference of neurophysiological mechanisms across different brain scales that underlie the generation of macroscopic neuroimaging signals including functional MRI (fMRI), EEG and MEG. Researchers from different backgrounds can benefit from an integrative software platform including a supporting framework for data management (generation, organization, storage, integration and sharing) and a simulation core written in Python. TVB allows the reproduction and evaluation of personalized configurations of the brain by using individual subject data. This personalization facilitates an exploration of the consequences of pathological changes in the system, permitting to investigate potential ways to counteract such unfavorable processes. The architecture of TVB supports interaction with MATLAB packages, for example, the well known Brain Connectivity Toolbox. TVB can be used in a client-server configuration, such that it can be remotely accessed through the Internet thanks to its web-based HTML5, JS, and WebGL graphical user interface. TVB is also accessible as a standalone cross-platform Python library and application, and users can interact with the scientific core through the scripting interface IDLE, enabling easy modeling, development and debugging of the scientific kernel. This second interface makes TVB extensible by combining it with other libraries and modules developed by the Python scientific community. In this article, we describe the theoretical background and foundations that led to the development of TVB, the architecture and features of its major software components as well as potential neuroscience applications.

The Virtual Brain: a simulator of primate brain network dynamics

PubMed Central

Sanz Leon, Paula; Knock, Stuart A.; Woodman, M. Marmaduke; Domide, Lia; Mersmann, Jochen; McIntosh, Anthony R.; Jirsa, Viktor

2013-01-01

We present The Virtual Brain (TVB), a neuroinformatics platform for full brain network simulations using biologically realistic connectivity. This simulation environment enables the model-based inference of neurophysiological mechanisms across different brain scales that underlie the generation of macroscopic neuroimaging signals including functional MRI (fMRI), EEG and MEG. Researchers from different backgrounds can benefit from an integrative software platform including a supporting framework for data management (generation, organization, storage, integration and sharing) and a simulation core written in Python. TVB allows the reproduction and evaluation of personalized configurations of the brain by using individual subject data. This personalization facilitates an exploration of the consequences of pathological changes in the system, permitting to investigate potential ways to counteract such unfavorable processes. The architecture of TVB supports interaction with MATLAB packages, for example, the well known Brain Connectivity Toolbox. TVB can be used in a client-server configuration, such that it can be remotely accessed through the Internet thanks to its web-based HTML5, JS, and WebGL graphical user interface. TVB is also accessible as a standalone cross-platform Python library and application, and users can interact with the scientific core through the scripting interface IDLE, enabling easy modeling, development and debugging of the scientific kernel. This second interface makes TVB extensible by combining it with other libraries and modules developed by the Python scientific community. In this article, we describe the theoretical background and foundations that led to the development of TVB, the architecture and features of its major software components as well as potential neuroscience applications. PMID:23781198

Dynamics and Solubility of He and CO 2 in Brine

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

Ho, Tuan Anh; Tenney, Craig M.

2016-09-01

Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He 3 and CO 2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He 3 or CO 2 molecule in an initial simulation box of 24x24x33Å 3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO 2 molecule consistently yields poor results. To overcome this, formore » each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.« less

A molecular dynamics study of the complete binding process of meropenem to New Delhi metallo-β-lactamase 1.

PubMed

Duan, Juan; Hu, Chuncai; Guo, Jiafan; Guo, Lianxian; Sun, Jia; Zhao, Zuguo

2018-02-28

The mechanism of substrate hydrolysis of New Delhi metallo-β-lactamase 1 (NDM-1) has been reported, but the process in which NDM-1 captures and transports the substrate into its active center remains unknown. In this study, we investigated the process of the substrate entry into the NDM-1 activity center through long unguided molecular dynamics simulations using meropenem as the substrate. A total of 550 individual simulations were performed, each of which for 200 ns, and 110 of them showed enzyme-substrate binding events. The results reveal three categories of relatively persistent and noteworthy enzyme-substrate binding configurations, which we call configurations A, B, and C. We performed binding free energy calculations of the enzyme-substrate complexes of different configurations using the molecular mechanics Poisson-Boltzmann surface area method. The role of each residue of the active site in binding the substrate was investigated using energy decomposition analysis. The simulated trajectories provide a continuous atomic-level view of the entire binding process, revealing potentially valuable regions where the enzyme and the substrate interact persistently and five possible pathways of the substrate entering into the active center, which were validated using well-tempered metadynamics. These findings provide important insights into the binding mechanism of meropenem to NDM-1, which may provide new prospects for the design of novel metallo-β-lactamase inhibitors and enzyme-resistant antibiotics.

Optimization of the Efficiency of a Neutron Detector to Measure (α, n) Reaction Cross-Section

NASA Astrophysics Data System (ADS)

Perello, Jesus; Montes, Fernando; Ahn, Tony; Meisel, Zach; Joint InstituteNuclear Astrophysics Team

2015-04-01

Nucleosynthesis, the origin of elements, is one of the greatest mysteries in physics. A recent particular nucleosynthesis process of interest is the charge-particle process (cpp). In the cpp, elements form by nuclear fusion reactions during supernovae. This process of nuclear fusion, (α,n), will be studied by colliding beam elements produced and accelerated at the National Superconducting Cyclotron Laboratory (NSCL) to a helium-filled cell target. The elements will fuse with α (helium nuclei) and emit neutrons during the reaction. The neutrons will be detected for a count of fused-elements, thus providing us the probability of such reactions. The neutrons will be detected using the Neutron Emission Ratio Observer (NERO). Currently, NERO's efficiency varies for neutrons at the expected energy range (0-12 MeV). To study (α,n), NERO's efficiency must be near-constant at these energies. Monte-Carlo N-Particle Transport Code (MCNP6), a software package that simulates nuclear processes, was used to optimize NERO configuration for the experiment. MCNP6 was used to simulate neutron interaction with different NERO configurations at the expected neutron energies. By adding additional 3He detectors and polyethylene, a near-constant efficiency at these energies was obtained in the simulations. With the new NERO configuration, study of the (α,n) reactions can begin, which may explain how elements are formed in the cpp. SROP MSU, NSF, JINA, McNair Society.

Close packing in curved space by simulated annealing

NASA Astrophysics Data System (ADS)

Wille, L. T.

1987-12-01

The problem of packing spheres of a maximum radius on the surface of a four-dimensional hypersphere is considered. It is shown how near-optimal solutions can be obtained by packing soft spheres, modelled as classical particles interacting under an inverse power potential, followed by a subsequent hardening of the interaction. In order to avoid trapping in high-lying local minima, the simulated annealing method is used to optimise the soft-sphere packing. Several improvements over other work (based on local optimisation of random initial configurations of hard spheres) have been found. The freezing behaviour of this system is discussed as a function of particle number, softness of the potential and cooling rate. Apart from their geometric interest, these results are useful in the study of topological frustration, metallic glasses and quasicrystals.

Small Au clusters on a defective MgO(1 0 0) surface

NASA Astrophysics Data System (ADS)

Barcaro, Giovanni; Fortunelli, Alessandro

2008-05-01

The lowest energy structures of small T]>rndm where rndm is a random number (Metropolis criterion), the new configuration is accepted, otherwise the old configuration is kept, and the process is iterated. For each size we performed 3-5 BH runs, each one composed of 20-25 Monte Carlo steps, using a value of 0.5 eV as kT in the Metropolis criterion. Previous experience [13-15] shows that this is sufficient to single out the global minimum for adsorbed clusters of this size, and that the BH approach is more efficient as a global optimization algorithm than other techniques such as simulated annealing [18]. The MgO support was described via an (Mg 12O 12) cluster embedded in an array of ±2.0 a.u. point charges and repulsive pseudopotentials on the positive charges in direct contact with the cluster (see Ref. [15] for more details on the method). The atoms of the oxide cluster and the point charges were located at the lattice positions of the MgO rock-salt bulk structure using the experimental lattice constant of 4.208 Å. At variance with the ), evaluated by subtracting the energy of the oxide surface and of the metal cluster, both frozen in their interacting configuration, from the value of the total energy of the system, and by taking the absolute value; (ii) the binding energy of the metal cluster (E), evaluated by subtracting the energy of the isolated metal atoms from the total energy of the metal cluster in its interacting configuration, and by taking the absolute value; (iii) the metal cluster distortion energy (E), which corresponds to the difference between the energy of the metal cluster in the configuration interacting with the surface minus the energy of the cluster in its lowest-energy gas-phase configuration (a positive quantity); (iv) the oxide distortion energy (ΔE), evaluated subtracting the energy of the relaxed isolated defected oxide from the energy of the isolated defected oxide in the interacting configuration; and (v) the total binding energy (E), which is the sum of the binding energy of the metal cluster, the adhesion energy and the oxide distortion energy (E=E+E-ΔE). Note that the total binding energy of gas-phase clusters in their global minima can be obtained by summing E+E.

Monte Carlo study of the effects of system geometry and antiscatter grids on cone-beam CT scatter distributions

PubMed Central

Sisniega, A.; Zbijewski, W.; Badal, A.; Kyprianou, I. S.; Stayman, J. W.; Vaquero, J. J.; Siewerdsen, J. H.

2013-01-01

Purpose: The proliferation of cone-beam CT (CBCT) has created interest in performance optimization, with x-ray scatter identified among the main limitations to image quality. CBCT often contends with elevated scatter, but the wide variety of imaging geometry in different CBCT configurations suggests that not all configurations are affected to the same extent. Graphics processing unit (GPU) accelerated Monte Carlo (MC) simulations are employed over a range of imaging geometries to elucidate the factors governing scatter characteristics, efficacy of antiscatter grids, guide system design, and augment development of scatter correction. Methods: A MC x-ray simulator implemented on GPU was accelerated by inclusion of variance reduction techniques (interaction splitting, forced scattering, and forced detection) and extended to include x-ray spectra and analytical models of antiscatter grids and flat-panel detectors. The simulator was applied to small animal (SA), musculoskeletal (MSK) extremity, otolaryngology (Head), breast, interventional C-arm, and on-board (kilovoltage) linear accelerator (Linac) imaging, with an axis-to-detector distance (ADD) of 5, 12, 22, 32, 60, and 50 cm, respectively. Each configuration was modeled with and without an antiscatter grid and with (i) an elliptical cylinder varying 70–280 mm in major axis; and (ii) digital murine and anthropomorphic models. The effects of scatter were evaluated in terms of the angular distribution of scatter incident upon the detector, scatter-to-primary ratio (SPR), artifact magnitude, contrast, contrast-to-noise ratio (CNR), and visual assessment. Results: Variance reduction yielded improvements in MC simulation efficiency ranging from ∼17-fold (for SA CBCT) to ∼35-fold (for Head and C-arm), with the most significant acceleration due to interaction splitting (∼6 to ∼10-fold increase in efficiency). The benefit of a more extended geometry was evident by virtue of a larger air gap—e.g., for a 16 cm diameter object, the SPR reduced from 1.5 for ADD = 12 cm (MSK geometry) to 1.1 for ADD = 22 cm (Head) and to 0.5 for ADD = 60 cm (C-arm). Grid efficiency was higher for configurations with shorter air gap due to a broader angular distribution of scattered photons—e.g., scatter rejection factor ∼0.8 for MSK geometry versus ∼0.65 for C-arm. Grids reduced cupping for all configurations but had limited improvement on scatter-induced streaks and resulted in a loss of CNR for the SA, Breast, and C-arm. Relative contribution of forward-directed scatter increased with a grid (e.g., Rayleigh scatter fraction increasing from ∼0.15 without a grid to ∼0.25 with a grid for the MSK configuration), resulting in scatter distributions with greater spatial variation (the form of which depended on grid orientation). Conclusions: A fast MC simulator combining GPU acceleration with variance reduction provided a systematic examination of a range of CBCT configurations in relation to scatter, highlighting the magnitude and spatial uniformity of individual scatter components, illustrating tradeoffs in CNR and artifacts and identifying the system geometries for which grids are more beneficial (e.g., MSK) from those in which an extended geometry is the better defense (e.g., C-arm head imaging). Compact geometries with an antiscatter grid challenge assumptions of slowly varying scatter distributions due to increased contribution of Rayleigh scatter. PMID:23635285

VMSoar: a cognitive agent for network security

NASA Astrophysics Data System (ADS)

Benjamin, David P.; Shankar-Iyer, Ranjita; Perumal, Archana

2005-03-01

VMSoar is a cognitive network security agent designed for both network configuration and long-term security management. It performs automatic vulnerability assessments by exploring a configuration"s weaknesses and also performs network intrusion detection. VMSoar is built on the Soar cognitive architecture, and benefits from the general cognitive abilities of Soar, including learning from experience, the ability to solve a wide range of complex problems, and use of natural language to interact with humans. The approach used by VMSoar is very different from that taken by other vulnerability assessment or intrusion detection systems. VMSoar performs vulnerability assessments by using VMWare to create a virtual copy of the target machine then attacking the simulated machine with a wide assortment of exploits. VMSoar uses this same ability to perform intrusion detection. When trying to understand a sequence of network packets, VMSoar uses VMWare to make a virtual copy of the local portion of the network and then attempts to generate the observed packets on the simulated network by performing various exploits. This approach is initially slow, but VMSoar"s learning ability significantly speeds up both vulnerability assessment and intrusion detection. This paper describes the design and implementation of VMSoar, and initial experiments with Windows NT and XP.

Annoyance caused by advanced turboprop aircraft flyover noise: Counter-rotating-propeller configuration

NASA Technical Reports Server (NTRS)

Mccurdy, David A.

1990-01-01

Two experiments were conducted to quantify the annoyance of people to flyover noise of advanced turboprop aircraft with counter rotating propellers. The first experiment examined configurations having an equal number of blades on each rotor and the second experiment examined configurations having an unequal number of blades on each rotor. The objectives were to determine the effects on annoyance of various tonal characteristics, and to compare annoyance to advanced turboprops with annoyance to conventional turboprops and turbofans. A computer was used to synthesize realistic, time-varying simulations of advanced turboprop aircraft takeoff noise. The simulations represented different combinations fundamental frequency and tone-to-broadband noise ratio. Also included in each experiment were recordings of 10 conventional turboprop and turbofan takeoffs. Each noise was presented at three sound pressure levels in an anechoic chamber. In each experiment, 64 subjects judged the annoyance of each noise stimulus. Analyses indicated that annoyance was significantly affected by the interaction of fundamental frequency with tone-to-broadband noise ratio. No significant differences in annoyance between the advanced turboprop aircraft and the conventional turbofans were found. The use of a duration correction and a modified tone correction improved the annoyance prediction for the stimuli.

Collective orientational dynamics of pinned chemically-propelled nanorotors

NASA Astrophysics Data System (ADS)

Robertson, Bryan; Stark, Holger; Kapral, Raymond

2018-04-01

Collections of chemically propelled nanomotors free to move in solution can form dynamic clusters with diverse properties as a result of interactions through hydrodynamic flow and concentration fields, as well as direct intermolecular interactions between motors. Here, we study the collective rotational behavior of pinned sphere-dimer motors where direct motor-motor interactions play no role. Since the centers of mass of the motors are pinned, they cannot execute directed translational motion, but they can pump fluid and rotate; thus, the rotors remain coupled through hydrodynamic and chemical fields. Using a microscopic simulation method that accounts for coupling through both these fields, we show that different rotor configurations with a high degree of correlation exist and their forms depend on the nature of the fluid-rotor interactions. The correlations are greatly reduced or completely destroyed when the chemical interactions are removed, indicating that hydrodynamic coupling, while present, plays a lesser role in determining the collective rotor dynamics. These conclusions are supported by Langevin dynamics simulations that neglect hydrodynamics and include an approximate form of coupling through chemical fields.

A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure

NASA Astrophysics Data System (ADS)

Zaboli, Maryam; Raissi, Heidar

2018-01-01

In the current study, the probability of complex formation between mercaptopurine drug with cucurbit[6]urils and cucurbit[7]urils has been investigated. The calculations for geometry optimization of complexes have been carried out by means of DFT (B3LYP), DFT-D (B3LYP-D) and M06-2X methods. The Atoms In Molecules (AIM), Natural Bond Orbital (NBO), NMR, the density of states (DOSs) and frontier molecular orbital (MO) analyses have been done on the inclusion complexes. In addition, the UV-Vis spectra of the first eight states have been obtained by CAM-B3LYP/TD-DFT calculation. The obtained results of the complexation process reveal that CB[7]-DRG complexes are more favorable than that of CB[6]-DRG interactions. Furthermore, our theoretical results show that configurations III and I are the most stable configurations related to the CB[6]/DRG and CB[7]/DRG interactions, respectively. The positive ∇2ρ(r) and HC values at the bond critical points indicate that exist the weak H-bonds between CB[6] and CB[7] with H atoms of the drug molecule. The obtained negative binding energy values of CB[7]-DRG interaction in solution phase show the stability of these complexes in the aqueous medium. Also, all of the observed parameters of molecular dynamics simulation such as the number of contacts, hydrogen bonding, center-of-mass distance and van der Waals energy values confirm the encapsulation of mercaptopurine molecule inside the cucurbit[7]urils cavity at about 3.2 ns.

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets.

PubMed

Boese, A Daniel; Forbert, Harald; Masia, Marco; Tekin, Adem; Marx, Dominik; Jansen, Georg

2011-08-28

The infrared spectroscopy of molecules, complexes, and molecular aggregates dissolved in superfluid helium clusters, commonly called HElium NanoDroplet Isolation (HENDI) spectroscopy, is an established, powerful experimental technique for extracting high resolution ro-vibrational spectra at ultra-low temperatures. Realistic quantum simulations of such systems, in particular in cases where the solute is undergoing a chemical reaction, require accurate solute-helium potentials which are also simple enough to be efficiently evaluated over the vast number of steps required in typical Monte Carlo or molecular dynamics sampling. This precludes using global potential energy surfaces as often parameterized for small complexes in the realm of high-resolution spectroscopic investigations that, in view of the computational effort imposed, are focused on the intermolecular interaction of rigid molecules with helium. Simple Lennard-Jones-like pair potentials, on the other hand, fall short in providing the required flexibility and accuracy in order to account for chemical reactions of the solute molecule. Here, a general scheme of constructing sufficiently accurate site-site potentials for use in typical quantum simulations is presented. This scheme employs atom-based grids, accounts for local and global minima, and is applied to the special case of a HCl(H(2)O)(4) cluster solvated by helium. As a first step, accurate interaction energies of a helium atom with a set of representative configurations sampled from a trajectory following the dissociation of the HCl(H(2)O)(4) cluster were computed using an efficient combination of density functional theory and symmetry-adapted perturbation theory, i.e. the DFT-SAPT approach. For each of the sampled cluster configurations, a helium atom was placed at several hundred positions distributed in space, leading to an overall number of about 400,000 such quantum chemical calculations. The resulting total interaction energies, decomposed into several energetic contributions, served to fit a site-site potential, where the sites are located at the atomic positions and, additionally, pseudo-sites are distributed along the lines joining pairs of atom sites within the molecular cluster. This approach ensures that this solute-helium potential is able to describe both undissociated molecular and dissociated (zwitter-) ionic configurations, as well as the interconnecting reaction pathway without re-adjusting partial charges or other parameters depending on the particular configuration. Test calculations of the larger HCl(H(2)O)(5) cluster interacting with helium demonstrate the transferability of the derived site-site potential. This specific potential can be readily used in quantum simulations of such HCl/water clusters in bulk helium or helium nanodroplets, whereas the underlying construction procedure can be generalized to other molecular solutes in other atomic solvents such as those encountered in rare gas matrix isolation spectroscopy.

Influence of coupling on atmosphere, sea ice and ocean regional models in the Ross Sea sector, Antarctica

NASA Astrophysics Data System (ADS)

Jourdain, Nicolas C.; Mathiot, Pierre; Gallée, Hubert; Barnier, Bernard

2011-04-01

Air-sea ice-ocean interactions in the Ross Sea sector form dense waters that feed the global thermohaline circulation. In this paper, we develop the new limited-area ocean-sea ice-atmosphere coupled model TANGO to simulate the Ross Sea sector. TANGO is built up by coupling the atmospheric limited-area model MAR to a regional configuration of the ocean-sea ice model NEMO. A method is then developed to identify the mechanisms by which local coupling affects the simulations. TANGO is shown to simulate realistic sea ice properties and atmospheric surface temperatures. These skills are mostly related to the skills of the stand alone atmospheric and oceanic models used to build TANGO. Nonetheless, air temperatures over ocean and winter sea ice thickness are found to be slightly improved in coupled simulations as compared to standard stand alone ones. Local atmosphere ocean feedbacks over the open ocean are found to significantly influence ocean temperature and salinity. In a stand alone ocean configuration, the dry and cold air produces an ocean cooling through sensible and latent heat loss. In a coupled configuration, the atmosphere is in turn moistened and warmed by the ocean; sensible and latent heat loss is therefore reduced as compared to the stand alone simulations. The atmosphere is found to be less sensitive to local feedbacks than the ocean. Effects of local feedbacks are increased in the coastal area because of the presence of sea ice. It is suggested that slow heat conduction within sea ice could amplify the feedbacks. These local feedbacks result in less sea ice production in polynyas in coupled mode, with a subsequent reduction in deep water formation.

Towards Full Aircraft Airframe Noise Prediction: Lattice Boltzmann Simulations

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Fares, Ehab; Casalino, Damiano

2014-01-01

Computational results for an 18%-scale, semi-span Gulfstream aircraft model are presented. Exa Corporation's lattice Boltzmann PowerFLOW(trademark) solver was used to perform time-dependent simulations of the flow field associated with this high-fidelity aircraft model. The simulations were obtained for free-air at a Mach number of 0.2 with the flap deflected at 39 deg (landing configuration). We focused on accurately predicting the prominent noise sources at the flap tips and main landing gear for the two baseline configurations, namely, landing flap setting without and with gear deployed. Capitalizing on the inherently transient nature of the lattice Boltzmann formulation, the complex time-dependent flow features associated with the flap were resolved very accurately and efficiently. To properly simulate the noise sources over a broad frequency range, the tailored grid was very dense near the flap inboard and outboard tips. Extensive comparison of the computed time-averaged and unsteady surface pressures with wind tunnel measurements showed excellent agreement for the global aerodynamic characteristics and the local flow field at the flap inboard and outboard tips and the main landing gear. In particular, the computed fluctuating surface pressure field for the flap agreed well with the measurements in both amplitude and frequency content, indicating that the prominent airframe noise sources at the tips were captured successfully. Gear-flap interaction effects were remarkably well predicted and were shown to affect only the inboard flap tip, altering the steady and unsteady pressure fields in that region. The simulated farfield noise spectra for both baseline configurations, obtained using a Ffowcs-Williams and Hawkings acoustic analogy approach, were shown to be in close agreement with measured values.

Chlorinated paraffins wrapping of carbon nanotubes: A theoretical investigation

NASA Astrophysics Data System (ADS)

Ding, Qiuyue; Ding, Ning; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-04-01

How nanomaterials interact with pollutants is the central for understanding their environmental behavior and practical application. In this work, molecular dynamics (MD) and density functional theoretical (DFT) methods were used to investigated the influence of carbon chain length, degree of chlorination, chain configuration, and chirality of chlorinated paraffin (CP) and diameter of single-walled carbon nanotubes (SWNTs) on the interaction between CPs and SWNTs. The simulation results demonstrated that CP chain length and chlorination degree played considerably important roles in determining interaction strength between SWNTs and CPs. The interaction energies increased with increasing chain length and chlorination degree. The chirality of SWNT exerted negligible influence on the interaction energy between SWNTs and CPs. On the contrary, interaction energy increased with increasing radius of SWNTs due to the surface curvatures. This result was rationalized by considering the decrease in SWNT curvature with increasing radius, which resulted in plane-like CNT wall. The negligible influence of CP chain configurations was attributed to relative flexibility of CP carbon chains, which can wrap on tubes through conformational changes with low-energy barriers. MD results indicated that CPs could adsorb on SWNT surface rapidly in aqueous environment. Charge transfer and electronic density results indicated that the interaction between CPs and SWNTs was physisorption in nature. This work provides fundamental information regarding SWNTs as sorbents for CPs extraction and adsorptive removal from environmental water system.

Influence of the geometry on magnetic interactions in a retina fixator based on a magnetoactive elastomer seal

NASA Astrophysics Data System (ADS)

Nadzharyan, T. A.; Makarova, L. A.; Kazimirova, E. G.; Perov, N. S.; Kramarenko, E. Yu

2018-03-01

We study the effects the geometric configuration has on magnetic interactions between a magnetoactive elastomer (MAE) sample and various systems of permanent magnets for problems with both flat and curved geometry. MAEs consist of a silicone polymer matrix and iron filler microparticles embedded in it. Permanent magnets are cylindrical neodymium magnets arranged in a line on a flat or curved solid surfaces. We use computer simulations, namely the finite element method, in order to study the interaction force and magnetic pressure in a system with an MAE sample and permanent magnets. The model is based on classical Maxwell magnetostatics and two factors taking into account field dependence of MAE’s magnetic properties and inhomogeneities caused by local demagnetization. We calculate magnetic pressure dependences on various geometric parameters of the system, namely, the diameter and the height of permanent magnets, the distance between the magnets and dimensions of MAE samples. This research aims to create a set of guidelines for choosing the geometric configuration of a retina fixator based on MAE seals to be used in eye surgery for retinal detachment treatment.

Magnetization reversal in magnetic dot arrays: Nearest-neighbor interactions and global configurational anisotropy

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

Van de Wiele, Ben; Fin, Samuele; Pancaldi, Matteo

2016-05-28

Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal setsmore » in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.« less

Experimental and numerical investigation on thermal fluid-structure interaction on ceramic plates in high enthalpy flow

NASA Astrophysics Data System (ADS)

Willems, Sebastian; Esser, Burkard; Gülhan, Ali

2015-12-01

A detailed knowledge of the fluid-structure interaction in hypersonic flows is important for the design of future space transportation systems. The thermal aspect of such an interaction was investigated with the help of a generic model in the arc-heated wind tunnel L3K at the German Aerospace Center in Cologne. Flat and curved panels of the fibre-reinforced ceramics C/C-SiC with and without anti-oxidation coating where used. Several configurations with and without back plane insulation were tested at 10° and 20° angle of attack. The panel heating was measured with an infrared camera, several thermocouples and pyrometers. The experimental results show the influence of the shape as well as of radiation cooling and radiation heating. The experiments also reveal the effect of additional heating due to recombination of atomic oxygen on the surface. At certain configurations a local temperature peak moved over the panel. This thermal wave is also influenced by the silicon carbide coating. The analysis is supported by coupled fluid and structure simulations.

Understanding Mesoscale Land-Atmosphere Interactions in Arctic Region

NASA Astrophysics Data System (ADS)

Hong, X.; Wang, S.; Nachamkin, J. E.

2017-12-01

Land-atmosphere interactions in Arctic region are examined using the U.S. Navy Coupled Ocean/Atmosphere Mesoscale Prediction System (COAMPS©*) with the Noah Land Surface Model (LSM). Initial land surface variables in COAMPS are interpolated from the real-time NASA Land Information System (LIS). The model simulations are configured for three nest grids with 27-9-3 km horizontal resolutions. The simulation period is set for October 2015 with 12-h data assimilation update cycle and 24-h integration length. The results are compared with those simulated without using LSM and evaluated with observations from ONR Sea State R/V Sikuliaq cruise and the North Slope of Alaska (NSA). There are complex soil and vegetation types over the surface for simulation with LSM, compared to without LSM simulation. The results show substantial differences in surface heat fluxes between bulk surface scheme and LSM, which may have an important impact on the sea ice evolution over the Arctic region. Evaluations from station data show surface air temperature and relative humidity have smaller biases for simulation using LSM. Diurnal variation of land surface temperature, which is necessary for physical processes of land-atmosphere, is also better captured than without LSM.

Interaction between benzenedithiolate and gold: Classical force field for chemical bonding

NASA Astrophysics Data System (ADS)

Leng, Yongsheng; Krstić, Predrag S.; Wells, Jack C.; Cummings, Peter T.; Dean, David J.

2005-06-01

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as ˜100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Interaction between benzenedithiolate and gold: classical force field for chemical bonding.

PubMed

Leng, Yongsheng; Krstić, Predrag S; Wells, Jack C; Cummings, Peter T; Dean, David J

2005-06-22

We have constructed a group of classical potentials based on ab initio density-functional theory (DFT) calculations to describe the chemical bonding between benzenedithiolate (BDT) molecule and gold atoms, including bond stretching, bond angle bending, and dihedral angle torsion involved at the interface between the molecule and gold clusters. Three DFT functionals, local-density approximation (LDA), PBE0, and X3LYP, have been implemented to calculate single point energies (SPE) for a large number of molecular configurations of BDT-1, 2 Au complexes. The three DFT methods yield similar bonding curves. The variations of atomic charges from Mulliken population analysis within the molecule/metal complex versus different molecular configurations have been investigated in detail. We found that, except for bonded atoms in BDT-1, 2 Au complexes, the Mulliken partial charges of other atoms in BDT are quite stable, which significantly reduces the uncertainty in partial charge selections in classical molecular simulations. Molecular-dynamics (MD) simulations are performed to investigate the structure of BDT self-assembled monolayer (SAM) and the adsorption geometry of S adatoms on Au (111) surface. We found that the bond-stretching potential is the most dominant part in chemical bonding. Whereas the local bonding geometry of BDT molecular configuration may depend on the DFT functional used, the global packing structure of BDT SAM is quite independent of DFT functional, even though the uncertainty of some force-field parameters for chemical bonding can be as large as approximately 100%. This indicates that the intermolecular interactions play a dominant role in determining the BDT SAMs global packing structure.

Deformation in amorphous–crystalline nanolaminates—an effective-temperature theory and interaction between defects

DOE PAGES

Lieou, Charles K. C.; Mayeur, Jason R.; Beyerlein, Irene J.

2017-02-24

Experiments and atomic-scale simulations suggest that the transmission of plasticity carriers in deforming amorphous–crystalline nanolaminates is mediated by the biphase interface between the amorphous and crystalline layers. In this study, we present a micromechanics model for these biphase nanolaminates that describes defect interactions through the amorphous–crystalline interface (ACI). The model is based on an effective-temperature framework to achieve a unified description of the slow, configurational atomic rearrangements in both phases when driven out of equilibrium. We show how the second law of thermodynamics constrains the density of defects and the rate of configurational rearrangements, and apply this framework to dislocationsmore » in crystalline solids and shear transformation zones (STZs) in amorphous materials. The effective-temperature formulation enables us to interpret the observed movement of dislocations to the ACI and the production of STZs at the interface as a 'diffusion' of configurational disorder across the material. Finally, we demonstrate favorable agreement with experimental findings reported in (Kim et al 2011 Adv. Funct. Mater. 21 4550–4), and demonstrate how the ACI acts as a sink of dislocations and a source of STZs.« less

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

PubMed

Zou, Wenli; Liu, Wenjian

2009-03-01

The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

Contrail Formation in Aircraft Wakes Using Large-Eddy Simulations

NASA Technical Reports Server (NTRS)

Paoli, R.; Helie, J.; Poinsot, T. J.; Ghosal, S.

2002-01-01

In this work we analyze the issue of the formation of condensation trails ("contrails") in the near-field of an aircraft wake. The basic configuration consists in an exhaust engine jet interacting with a wing-tip training vortex. The procedure adopted relies on a mixed Eulerian/Lagrangian two-phase flow approach; a simple micro-physics model for ice growth has been used to couple ice and vapor phases. Large eddy simulations have carried out at a realistic flight Reynolds number to evaluate the effects of turbulent mixing and wake vortex dynamics on ice-growth characteristics and vapor thermodynamic properties.

Operation and evaluation of the Terminal Configured Vehicle Mission Simulator in an automated terminal area metering and spacing ATC environment

NASA Technical Reports Server (NTRS)

Houck, J. A.

1980-01-01

This paper describes the work being done at the National Aeronautics and Space Administration's Langley Research Center on the development of a mission simulator for use in the Terminal Configured Vehicle Program. A brief description of the goals and objectives of the Terminal Configured Vehicle Program is presented. A more detailed description of the Mission Simulator, in its present configuration, and its components is provided. Finally, a description of the first research study conducted in the Mission Simulator is presented along with a discussion of some preliminary results from this study.

Large-Eddy/Lattice Boltzmann Simulations of Micro-blowing Strategies for Subsonic and Supersonic Drag Control

NASA Technical Reports Server (NTRS)

Menon, Suresh

2003-01-01

This report summarizes the progress made in the first 8 to 9 months of this research. The Lattice Boltzmann Equation (LBE) methodology for Large-eddy Simulations (LES) of microblowing has been validated using a jet-in-crossflow test configuration. In this study, the flow intake is also simulated to allow the interaction to occur naturally. The Lattice Boltzmann Equation Large-eddy Simulations (LBELES) approach is capable of capturing not only the flow features associated with the flow, such as hairpin vortices and recirculation behind the jet, but also is able to show better agreement with experiments when compared to previous RANS predictions. The LBELES is shown to be computationally very efficient and therefore, a viable method for simulating the injection process. Two strategies have been developed to simulate multi-hole injection process as in the experiment. In order to allow natural interaction between the injected fluid and the primary stream, the flow intakes for all the holes have to be simulated. The LBE method is computationally efficient but is still 3D in nature and therefore, there may be some computational penalty. In order to study a large number or holes, a new 1D subgrid model has been developed that will simulate a reduced form of the Navier-Stokes equation in these holes.

Dynamic Cooperation of Hydrogen Binding and π Stacking in ssDNA Adsorption on Graphene Oxide.

PubMed

Xu, Zhen; Lei, Xiaoling; Tu, Yusong; Tan, Zhi-Jie; Song, Bo; Fang, Haiping

2017-09-21

Functional nanoscale structures consisting of a DNA molecule coupled to graphene or graphene oxide (GO) have great potential for applications in biosensors, biomedicine, nanotechnology, and materials science. Extensive studies using the most sophisticated experimental techniques and theoretical methods have still not clarified the dynamic process of single-stranded DNA (ssDNA) adsorbed on GO surfaces. Based on a molecular dynamics simulation, this work shows that an ssDNA segment could be stably adsorbed on a GO surface through hydrogen bonding and π-π stacking interactions, with preferential binding to the oxidized rather than to the unoxidized region of the GO surface. The adsorption process shows a dynamic cooperation adsorption behavior; the ssDNA segment first captures the oxidized groups of the GO surface by hydrogen bonding interaction, and then the configuration relaxes to maximize the π-π stacking interactions between the aromatic rings of the nucleobases and those of the GO surface. We attributed this behavior to the faster forming hydrogen bonding interaction compared to π-π stacking; the π-π stacking interaction needs more relaxation time to regulate the configuration of the ssDNA segment to fit the aromatic rings on the GO surface. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Turbulent Flame Processes Via Diffusion Flame-Vortex Ring Interactions

NASA Technical Reports Server (NTRS)

Dahm, Werner J. A.; Chen, Shin-Juh; Silver, Joel A.; Piltch, Nancy D.; VanderWal, Randall L.

2001-01-01

Flame-vortex interactions are canonical configurations that can be used to study the underlying processes occurring in turbulent reacting flows. This configuration contains many of the fundamental aspects of the coupling between fluid dynamics and combustion that could be investigated with more controllable conditions than are possible under direct investigations of turbulent flames. Diffusion flame-vortex ring interaction contains many of the fundamental elements of flow, transport, combustion, and soot processes found in turbulent diffusion flames. Some of these elements include concentrated vorticity, entrainment and mixing, strain and nonequilibrium phenomena, diffusion and differential diffusion, partial premixing and diluent effects, soot formation and oxidation, and heat release effects. Such simplified flowfield allows the complex processes to be examined more closely and yet preserving the physical processes present in turbulent reacting flows. Furthermore, experimental results from the study of flame-vortex interactions are useful for the validation of numerical simulations and more importantly to deepen our understanding of the fundamental processes present in reacting flows. Experimental and numerical results obtained under microgravity conditions of the diffusion flame-vortex ring interaction are summarized in this paper. Results are obtained using techniques that include Flame Luminosity Imaging (FLI), Laser Soot-Mie Scattering (LSMS), Computational Fluid Dynamics and Combustion (CFDC), and Diode Laser Spectroscopy/Iterative Temperature with Assumed Chemistry (DLS/ITAC).

Combined collapse by bridging and self-adhesion in a prototypical polymer model inspired by the bacterial nucleoid

NASA Astrophysics Data System (ADS)

Scolari, Vittore F.; Cosentino Lagomarsino, Marco

Recent experimental results suggest that the E. coli chromosome feels a self-attracting interaction of osmotic origin, and is condensed in foci by bridging interactions. Motivated by these findings, we explore a generic modeling framework combining solely these two ingredients, in order to characterize their joint effects. Specifically, we study a simple polymer physics computational model with weak ubiquitous short-ranged self attraction and stronger sparse bridging interactions. Combining theoretical arguments and simulations, we study the general phenomenology of polymer collapse induced by these dual contributions, in the case of regularly-spaced bridging. Our results distinguish a regime of classical Flory-like coil-globule collapse dictated by the interplay of excluded volume and attractive energy and a switch-like collapse where bridging interaction compete with entropy loss terms from the looped arms of a star-like rosette. Additionally, we show that bridging can induce stable compartmentalized domains. In these configurations, different "cores" of bridging proteins are kept separated by star-like polymer loops in an entropically favorable multi-domain configuration, with a mechanism that parallels micellar polysoaps. Such compartmentalized domains are stable, and do not need any intra-specific interactions driving their segregation. Domains can be stable also in presence of uniform attraction, as long as the uniform collapse is above its theta point.

Response of different regional online coupled models to aerosol-radiation interactions

NASA Astrophysics Data System (ADS)

Forkel, Renate; Balzarini, Alessandra; Brunner, Dominik; Baró, Rocio; Curci, Gabriele; Hirtl, Marcus; Honzak, Luka; Jiménez-Guerrero, Pedro; Jorba, Oriol; Pérez, Juan L.; Pirovano, Guido; San José, Roberto; Schröder, Wolfram; Tuccella, Paolo; Werhahn, Johannes; Wolke, Ralf; Žabkar, Rahela

2016-04-01

The importance of aerosol-meteorology interactions and their representation in online coupled regional atmospheric chemistry-meteorology models was investigated in COST Action ES1004 (EuMetChem, http://eumetchem.info/). Case study results from different models (COSMO-Muscat, COSMO-ART, and different configurations of WRF-Chem), which were applied for Europe as a coordinated exercise for the year 2010, are analyzed with respect to inter-model variability and the response of the different models to direct and indirect aerosol-radiation interactions. The main focus was on two episodes - the Russian heat wave and wildfires episode in July/August 2010 and a period in October 2010 with enhanced cloud cover and rain and including an of Saharan dust transport to Europe. Looking at physical plausibility the decrease in downward solar radiation and daytime temperature due to the direct aerosol effect is robust for all model configurations. The same holds for the pronounced decrease in cloud water content and increase in solar radiation for cloudy conditions and very low aerosol concentrations that was found for WRF-Chem when aerosol cloud interactions were considered. However, when the differences were tested for statistical significance no significant differences in mean solar radiation and mean temperature between the baseline case and the simulations including the direct and indirect effect from simulated aerosol concentrations were found over Europe for the October episode. Also for the fire episode differences between mean temperature and radiation from the simulations with and without the direct aerosol effect were not significant for the major part of the modelling domain. Only for the region with high fire emissions in Russia, the differences in mean solar radiation and temperature due to the direct effect were found to be significant during the second half of the fire episode - however only for a significance level of 0.1. The few observational data indicate that the inclusion of aerosol radiative effects improves simulated temperatures in this area. In summary, the direct aerosol effect leads to lower temperatures and PBL heights for all seasons whereas the impact of the aerosol indirect effect on temperature and pollutant concentrations over Northern Europe was found to depend strongly on the season. It cannot be generalized whether the inclusion of aerosol radiative effects and aerosol cloud interactions based on simulated aerosol concentrations does improve the simulation results. Furthermore, assumptions how aerosol optical properties are calculated, i.e. on the aerosol's mixing state have a strong effect on simulated aerosol optical depth and the aerosol effect on incoming solar radiation and temperature. The inter-model variation of the response of different online coupled models suggests that further work comparing the methodologies and parameterizations used to represent the direct and indirect aerosol effect in these models is still necessary.

Swarms with canonical active Brownian motion.

PubMed

Glück, Alexander; Hüffel, Helmuth; Ilijić, Saša

2011-05-01

We present a swarm model of Brownian particles with harmonic interactions, where the individuals undergo canonical active Brownian motion, i.e., each Brownian particle can convert internal energy to mechanical energy of motion. We assume the existence of a single global internal energy of the system. Numerical simulations show amorphous swarming behavior as well as static configurations. Analytic understanding of the system is provided by studying stability properties of equilibria.

Numerical simulation of soft palate movement and airflow in human upper airway by fluid-structure interaction method

NASA Astrophysics Data System (ADS)

Sun, Xiuzhen; Yu, Chi; Wang, Yuefang; Liu, Yingxi

2007-08-01

In this paper, the authors present airflow field characteristics of human upper airway and soft palate movement attitude during breathing. On the basis of the data taken from the spiral computerized tomography images of a healthy person and a patient with Obstructive Sleep Apnea-Hypopnea Syndrome (OSAHS), three-dimensional models of upper airway cavity and soft palate are reconstructed by the method of surface rendering. Numerical simulation is performed for airflow in the upper airway and displacement of soft palate by fluid-structure interaction analysis. The reconstructed three-dimensional models precisely preserve the original configuration of upper airways and soft palate. The results of the pressure and velocity distributions in the airflow field are quantitatively determined, and the displacement of soft palate is presented. Pressure gradients of airway are lower for the healthy person and the airflow distribution is quite uniform in the case of free breathing. However, the OSAHS patient remarkably escalates both the pressure and velocity in the upper airway, and causes higher displacement of the soft palate. The present study is useful in revealing pathogenesis and quantitative mutual relationship between configuration and function of the upper airway as well as in diagnosing diseases related to anatomical structure and function of the upper airway.

Three-dimensional, time-dependent simulation of free-electron lasers with planar, helical, and elliptical undulators

NASA Astrophysics Data System (ADS)

Freund, H. P.; van der Slot, P. J. M.; Grimminck, D. L. A. G.; Setija, I. D.; Falgari, P.

2017-02-01

Free-electron lasers (FELs) have been built ranging in wavelength from long-wavelength oscillators using partial wave guiding through ultraviolet through hard x-ray that are either seeded or start from noise. In addition, FELs that produce different polarizations of the output radiation ranging from linear through elliptic to circular polarization are currently under study. In this paper, we develop a three-dimensional, time-dependent formulation that is capable of modeling this large variety of FEL configurations including different polarizations. We employ a modal expansion for the optical field, i.e., a Gaussian expansion with variable polarization for free-space propagation. This formulation uses the full Newton-Lorentz force equations to track the particles through the optical and magnetostatic fields. As a result, arbitrary three-dimensional representations for different undulator configurations are implemented, including planar, helical, and elliptical undulators. In particular, we present an analytic model of an APPLE-II undulator to treat arbitrary elliptical polarizations, which is used to treat general elliptical polarizations. To model oscillator configurations, and allow propagation of the optical field outside the undulator and interact with optical elements, we link the FEL simulation with the optical propagation code OPC. We present simulations using the APPLE-II undulator model to produce elliptically polarized output radiation, and present a detailed comparison with recent experiments using a tapered undulator configuration at the Linac Coherent Light Source. Validation of the nonlinear formation is also shown by comparison with experimental results obtained in the Sorgente Pulsata Auto-amplificata di Radiazione Coerente SASE FEL experiment at ENEA Frascati, a seeded tapered amplifier experiment at Brookhaven National Laboratory, and the 10 kW upgrade oscillator experiment at the Thomas Jefferson National Accelerator Facility.

An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

PubMed

Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

2015-09-28

We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

Modelling the interactions between ammonium and nitrate uptake in marine phytoplankton

PubMed Central

Flynn, K. J.; Fasham, M. J. R.; Hipkin, C. R.

1997-01-01

An empirically based mathematical model is presented which can simulate the major features of the interactions between ammonium and nitrate transport and assimilation in phytoplankton. The model (ammonium-nitrate interaction model), which is configured to simulate a generic microalga rather than a specified species, is constructed on simplified biochemical bases. A major requirement for parametrization is that the N:C ratio of the algae must be known and that transport and internal pool sizes need to be expressed per unit of cell C. The model uses the size of an internal pool of an early organic product of N assimilation (glutamine) to regulate rapid responses in ammonium-nitrate interactions. The synthesis of enzymes for the reduction of nitrate through to ammonium is induced by the size of the internal nitrate pool and repressed by the size of the glutamine pool. The assimilation of intracellular ammonium (into glutamine) is considered to be a constitutive process subjected to regulation by the size of the glutamine pool. Longer term responses have been linked to the nutrient history of the cell using the N:C cell quota. N assimilation in darkness is made a function of the amount of surplus C present and thus only occurs at low values of N:C. The model can simulate both qualitative and quantitative temporal shifts in the ammonium-nitrate interaction, while inclusion of a derivation of the standard quota model enables a concurrent simulation of cell growth and changes in nutrient status.

Intermediate shocks in three-dimensional magnetohydrodynamic bow-shock flows with multiple interacting shock fronts

PubMed

De Sterck H; Poedts

2000-06-12

Simulation results of three-dimensional (3D) stationary magnetohydrodynamic (MHD) bow-shock flows around perfectly conducting spheres are presented. For strong upstream magnetic field a new complex bow-shock flow topology arises consisting of two consecutive interacting shock fronts. It is shown that the leading shock front contains a segment of intermediate 1-3 shock type. This is the first confirmation in 3D that intermediate shocks, which were believed to be unphysical for a long time, can be formed and can persist for small-dissipation MHD in a realistic flow configuration.

Human-Centered Design of Human-Computer-Human Dialogs in Aerospace Systems

NASA Technical Reports Server (NTRS)

Mitchell, Christine M.

1998-01-01

A series of ongoing research programs at Georgia Tech established a need for a simulation support tool for aircraft computer-based aids. This led to the design and development of the Georgia Tech Electronic Flight Instrument Research Tool (GT-EFIRT). GT-EFIRT is a part-task flight simulator specifically designed to study aircraft display design and single pilot interaction. ne simulator, using commercially available graphics and Unix workstations, replicates to a high level of fidelity the Electronic Flight Instrument Systems (EFIS), Flight Management Computer (FMC) and Auto Flight Director System (AFDS) of the Boeing 757/767 aircraft. The simulator can be configured to present information using conventional looking B757n67 displays or next generation Primary Flight Displays (PFD) such as found on the Beech Starship and MD-11.

MAVEN observations of complex magnetic field topology in the Martian magnetotail

NASA Astrophysics Data System (ADS)

DiBraccio, Gina A.; Espley, Jared R.; Luhmann, Janet G.; Curry, Shannon M.; Gruesbeck, Jacob R.; Connerney, John E. P.; Soobiah, Yasir; Xu, Shaosui; Mitchell, David M.; Harada, Yuki; Halekas, Jasper S.; Brain, David A.; Dong, Chuanfei; Hara, Takuya; Jakosky, Bruce M.

2017-04-01

MAVEN observations have revealed an unexpectedly complex magnetic field configuration in the magnetotail of Mars. This planetary magnetotail forms as the solar wind interacts with the Martian upper atmosphere and the interplanetary magnetic field (IMF) drapes around the planet. This interaction is classically defined as an induced magnetosphere similar to the plasma environments of Venus and comets. However, unlike at these induced magnetic environments, Mars is complicated by the existence of crustal magnetic fields, which are able to reconnect with the IMF to produce open magnetic fields. Preliminary magnetohydrodynamic simulation results have suggested that this magnetic reconnection may be responsible for creating a hybrid magnetotail configuration between intrinsic and induced magnetospheres. This hybrid tail is composed of the closed planetary fields, draped IMF, and two distinct lobes of open magnetic fields. More importantly, these open lobes appear to be twisted by roughly 45°, either clockwise or counterclockwise, from the ecliptic plane with a strong dependence on the east-west component of the IMF and negligible influence from crustal field orientation. To explore this unexpected twisted-tail configuration, we analyze MAVEN Magnetometer (MAG) and Solar Wind Ion Analyzer (SWIA) data to examine magnetic field topology in the Martian magnetotail. We compare the average magnetic field orientation, directed toward and away from the planet, for a variety of solar wind parameters at various downtail distances. We conclude that the east-west IMF component strongly affects the magnetotail structure, as predicted by simulations. Furthermore, these data reveal that the tail lobes are indeed twisted, which we infer based on model results, to be regions of open magnetic fields that are likely reconnected crustal fields. These MAVEN observations confirm that the Martian magnetotail has a hybrid configuration between an intrinsic and induced magnetosphere, shifting the paradigm of Mars as we have understood it thus far.

Control theory analysis of a three-axis VTOL flight director. M.S. Thesis - Pennsylvania State Univ.

NASA Technical Reports Server (NTRS)

Niessen, F. R.

1971-01-01

A control theory analysis of a VTOL flight director and the results of a fixed-based simulator evaluation of the flight-director commands are discussed. The VTOL configuration selected for this study is a helicopter-type VTOL which controls the direction of the thrust vector by means of vehicle-attitude changes and, furthermore, employs high-gain attitude stabilization. This configuration is the same as one which was simulated in actual instrument flight tests with a variable stability helicopter. Stability analyses are made for each of the flight-director commands, assuming a single input-output, multi-loop system model for each control axis. The analyses proceed from the inner-loops to the outer-loops, using an analytical pilot model selected on the basis of the innermost-loop dynamics. The time response of the analytical model of the system is primarily used to adjust system gains, while root locus plots are used to identify dominant modes and mode interactions.

Electrical Field Guided Electrospray Deposition for Production of Gradient Particle Patterns.

PubMed

Yan, Wei-Cheng; Xie, Jingwei; Wang, Chi-Hwa

2018-06-06

Our previous work demonstrated the uniform particle pattern formation on the substrates using electrical field guided electrospray deposition. In this work, we reported for the first time the fabrication of gradient particle patterns on glass slides using an additional point, line, or bar electrode based on our previous electrospray deposition configuration. We also demonstrated that the polydimethylsiloxane (PDMS) coating could result in the formation of uniform particle patterns instead of gradient particle patterns on glass slides using the same experimental setup. Meanwhile, we investigated the effect of experimental configurations on the gradient particle pattern formation by computational simulation. The simulation results are in line with experimental observations. The formation of gradient particle patterns was ascribed to the gradient of electric field and the corresponding focusing effect. Cell patterns can be formed on the particle patterns deposited on PDMS-coated glass slides. The formed particle patterns hold great promise for high-throughput screening of biomaterial-cell interactions and sensing.

Neural networks within multi-core optic fibers

PubMed Central

Cohen, Eyal; Malka, Dror; Shemer, Amir; Shahmoon, Asaf; Zalevsky, Zeev; London, Michael

2016-01-01

Hardware implementation of artificial neural networks facilitates real-time parallel processing of massive data sets. Optical neural networks offer low-volume 3D connectivity together with large bandwidth and minimal heat production in contrast to electronic implementation. Here, we present a conceptual design for in-fiber optical neural networks. Neurons and synapses are realized as individual silica cores in a multi-core fiber. Optical signals are transferred transversely between cores by means of optical coupling. Pump driven amplification in erbium-doped cores mimics synaptic interactions. We simulated three-layered feed-forward neural networks and explored their capabilities. Simulations suggest that networks can differentiate between given inputs depending on specific configurations of amplification; this implies classification and learning capabilities. Finally, we tested experimentally our basic neuronal elements using fibers, couplers, and amplifiers, and demonstrated that this configuration implements a neuron-like function. Therefore, devices similar to our proposed multi-core fiber could potentially serve as building blocks for future large-scale small-volume optical artificial neural networks. PMID:27383911

Neural networks within multi-core optic fibers.

PubMed

Cohen, Eyal; Malka, Dror; Shemer, Amir; Shahmoon, Asaf; Zalevsky, Zeev; London, Michael

2016-07-07

Hardware implementation of artificial neural networks facilitates real-time parallel processing of massive data sets. Optical neural networks offer low-volume 3D connectivity together with large bandwidth and minimal heat production in contrast to electronic implementation. Here, we present a conceptual design for in-fiber optical neural networks. Neurons and synapses are realized as individual silica cores in a multi-core fiber. Optical signals are transferred transversely between cores by means of optical coupling. Pump driven amplification in erbium-doped cores mimics synaptic interactions. We simulated three-layered feed-forward neural networks and explored their capabilities. Simulations suggest that networks can differentiate between given inputs depending on specific configurations of amplification; this implies classification and learning capabilities. Finally, we tested experimentally our basic neuronal elements using fibers, couplers, and amplifiers, and demonstrated that this configuration implements a neuron-like function. Therefore, devices similar to our proposed multi-core fiber could potentially serve as building blocks for future large-scale small-volume optical artificial neural networks.

Impact of surface coupling grids on tropical cyclone extremes in high-resolution atmospheric simulations

DOE PAGES

Zarzycki, Colin M.; Reed, Kevin A.; Bacmeister, Julio T.; ...

2016-02-25

This article discusses the sensitivity of tropical cyclone climatology to surface coupling strategy in high-resolution configurations of the Community Earth System Model. Using two supported model setups, we demonstrate that the choice of grid on which the lowest model level wind stress and surface fluxes are computed may lead to differences in cyclone strength in multi-decadal climate simulations, particularly for the most intense cyclones. Using a deterministic framework, we show that when these surface quantities are calculated on an ocean grid that is coarser than the atmosphere, the computed frictional stress is misaligned with wind vectors in individual atmospheric gridmore » cells. This reduces the effective surface drag, and results in more intense cyclones when compared to a model configuration where the ocean and atmosphere are of equivalent resolution. Our results demonstrate that the choice of computation grid for atmosphere–ocean interactions is non-negligible when considering climate extremes at high horizontal resolution, especially when model components are on highly disparate grids.« less

Investigation of interactions between limb-manipulator dynamics and effective vehicle roll control characteristics

NASA Technical Reports Server (NTRS)

Johnston, D. E.; Mcruer, D. T.

1986-01-01

A fixed-base simulation was performed to identify and quantify interactions between the pilot's hand/arm neuromuscular subsystem and such features of typical modern fighter aircraft roll rate command control system mechanization as: (1) force sensing side-stick type manipulator; (2) vehicle effective role time constant; and (3) flight control system effective time delay. The simulation results provide insight to high frequency pilot induced oscillations (PIO) (roll ratchet), low frequency PIO, and roll-to-right control and handling problems previously observed in experimental and production fly-by-wire control systems. The simulation configurations encompass and/or duplicate actual flight situations, reproduce control problems observed in flight, and validate the concept that the high frequency nuisance mode known as roll ratchet derives primarily from the pilot's neuromuscular subsystem. The simulations show that force-sensing side-stick manipulator force/displacement/command gradients, command prefilters, and flight control system time delays need to be carefully adjusted to minimize neuromuscular mode amplitude peaking (roll ratchet tendency) without restricting roll control bandwidth (with resulting sluggish or PIO prone control).

Geant4 hadronic physics for space radiation environment.

PubMed

Ivantchenko, Anton V; Ivanchenko, Vladimir N; Molina, Jose-Manuel Quesada; Incerti, Sebastien L

2012-01-01

To test and to develop Geant4 (Geometry And Tracking version 4) Monte Carlo hadronic models with focus on applications in a space radiation environment. The Monte Carlo simulations have been performed using the Geant4 toolkit. Binary (BIC), its extension for incident light ions (BIC-ion) and Bertini (BERT) cascades were used as main Monte Carlo generators. For comparisons purposes, some other models were tested too. The hadronic testing suite has been used as a primary tool for model development and validation against experimental data. The Geant4 pre-compound (PRECO) and de-excitation (DEE) models were revised and improved. Proton, neutron, pion, and ion nuclear interactions were simulated with the recent version of Geant4 9.4 and were compared with experimental data from thin and thick target experiments. The Geant4 toolkit offers a large set of models allowing effective simulation of interactions of particles with matter. We have tested different Monte Carlo generators with our hadronic testing suite and accordingly we can propose an optimal configuration of Geant4 models for the simulation of the space radiation environment.

Impact of radiation frequency, precipitation radiative forcing, and radiation column aggregation on convection-permitting West African monsoon simulations

NASA Astrophysics Data System (ADS)

Matsui, Toshi; Zhang, Sara Q.; Lang, Stephen E.; Tao, Wei-Kuo; Ichoku, Charles; Peters-Lidard, Christa D.

2018-03-01

In this study, the impact of different configurations of the Goddard radiation scheme on convection-permitting simulations (CPSs) of the West African monsoon (WAM) is investigated using the NASA-Unified WRF (NU-WRF). These CPSs had 3 km grid spacing to explicitly simulate the evolution of mesoscale convective systems (MCSs) and their interaction with radiative processes across the WAM domain and were able to reproduce realistic precipitation and energy budget fields when compared with satellite data, although low clouds were overestimated. Sensitivity experiments reveal that (1) lowering the radiation update frequency (i.e., longer radiation update time) increases precipitation and cloudiness over the WAM region by enhancing the monsoon circulation, (2) deactivation of precipitation radiative forcing suppresses cloudiness over the WAM region, and (3) aggregating radiation columns reduces low clouds over ocean and tropical West Africa. The changes in radiation configuration immediately modulate the radiative heating and low clouds over ocean. On the 2nd day of the simulations, patterns of latitudinal air temperature profiles were already similar to the patterns of monthly composites for all radiation sensitivity experiments. Low cloud maintenance within the WAM system is tightly connected with radiation processes; thus, proper coupling between microphysics and radiation processes must be established for each modeling framework.

Vapor-liquid equilibrium and critical asymmetry of square well and short square well chain fluids.

PubMed

Li, Liyan; Sun, Fangfang; Chen, Zhitong; Wang, Long; Cai, Jun

2014-08-07

The critical behavior of square well fluids with variable interaction ranges and of short square well chain fluids have been investigated by grand canonical ensemble Monte Carlo simulations. The critical temperatures and densities were estimated by a finite-size scaling analysis with the help of histogram reweighting technique. The vapor-liquid coexistence curve in the near-critical region was determined using hyper-parallel tempering Monte Carlo simulations. The simulation results for coexistence diameters show that the contribution of |t|(1-α) to the coexistence diameter dominates the singular behavior in all systems investigated. The contribution of |t|(2β) to the coexistence diameter is larger for the system with a smaller interaction range λ. While for short square well chain fluids, longer the chain length, larger the contribution of |t|(2β). The molecular configuration greatly influences the critical asymmetry: a short soft chain fluid shows weaker critical asymmetry than a stiff chain fluid with same chain length.

Cyber-Physical Test Platform for Microgrids: Combining Hardware, Hardware-in-the-Loop, and Network-Simulator-in-the-Loop

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

Nelson, Austin; Chakraborty, Sudipta; Wang, Dexin

This paper presents a cyber-physical testbed, developed to investigate the complex interactions between emerging microgrid technologies such as grid-interactive power sources, control systems, and a wide variety of communication platforms and bandwidths. The cyber-physical testbed consists of three major components for testing and validation: real time models of a distribution feeder model with microgrid assets that are integrated into the National Renewable Energy Laboratory's (NREL) power hardware-in-the-loop (PHIL) platform; real-time capable network-simulator-in-the-loop (NSIL) models; and physical hardware including inverters and a simple system controller. Several load profiles and microgrid configurations were tested to examine the effect on system performance withmore » increasing channel delays and router processing delays in the network simulator. Testing demonstrated that the controller's ability to maintain a target grid import power band was severely diminished with increasing network delays and laid the foundation for future testing of more complex cyber-physical systems.« less

FF12MC: A revised AMBER forcefield and new protein simulation protocol

PubMed Central

2016-01-01

ABSTRACT Specialized to simulate proteins in molecular dynamics (MD) simulations with explicit solvation, FF12MC is a combination of a new protein simulation protocol employing uniformly reduced atomic masses by tenfold and a revised AMBER forcefield FF99 with (i) shortened C—H bonds, (ii) removal of torsions involving a nonperipheral sp3 atom, and (iii) reduced 1–4 interaction scaling factors of torsions ϕ and ψ. This article reports that in multiple, distinct, independent, unrestricted, unbiased, isobaric–isothermal, and classical MD simulations FF12MC can (i) simulate the experimentally observed flipping between left‐ and right‐handed configurations for C14–C38 of BPTI in solution, (ii) autonomously fold chignolin, CLN025, and Trp‐cage with folding times that agree with the experimental values, (iii) simulate subsequent unfolding and refolding of these miniproteins, and (iv) achieve a robust Z score of 1.33 for refining protein models TMR01, TMR04, and TMR07. By comparison, the latest general‐purpose AMBER forcefield FF14SB locks the C14–C38 bond to the right‐handed configuration in solution under the same protein simulation conditions. Statistical survival analysis shows that FF12MC folds chignolin and CLN025 in isobaric–isothermal MD simulations 2–4 times faster than FF14SB under the same protein simulation conditions. These results suggest that FF12MC may be used for protein simulations to study kinetics and thermodynamics of miniprotein folding as well as protein structure and dynamics. Proteins 2016; 84:1490–1516. © 2016 The Authors Proteins: Structure, Function, and Bioinformatics Published by Wiley Periodicals, Inc. PMID:27348292

Understanding the West African Monsoon from the analysis of diabatic heating distributions as simulated by climate models

NASA Astrophysics Data System (ADS)

Martin, G. M.; Peyrillé, P.; Roehrig, R.; Rio, C.; Caian, M.; Bellon, G.; Codron, F.; Lafore, J.-P.; Poan, D. E.; Idelkadi, A.

2017-03-01

Vertical and horizontal distributions of diabatic heating in the West African monsoon (WAM) region as simulated by four model families are analyzed in order to assess the physical processes that affect the WAM circulation. For each model family, atmosphere-only runs of their CMIP5 configurations are compared with more recent configurations which are on the development path toward CMIP6. The various configurations of these models exhibit significant differences in their heating/moistening profiles, related to the different representation of physical processes such as boundary layer mixing, convection, large-scale condensation and radiative heating/cooling. There are also significant differences in the models' simulation of WAM rainfall patterns and circulations. The weaker the radiative cooling in the Saharan region, the larger the ascent in the rainband and the more intense the monsoon flow, while the latitude of the rainband is related to heating in the Gulf of Guinea region and on the northern side of the Saharan heat low. Overall, this work illustrates the difficulty experienced by current climate models in representing the characteristics of monsoon systems, but also that we can still use them to understand the interactions between local subgrid physical processes and the WAM circulation. Moreover, our conclusions regarding the relationship between errors in the large-scale circulation of the WAM and the structure of the heating by small-scale processes will motivate future studies and model development.

Presenting the Rain-Sea Interaction Facility

NASA Technical Reports Server (NTRS)

Bliven, Larry F.; Elfouhaily, Tonas M.

1993-01-01

The new Rain-Sea Interaction Facility (RSIF) was established at GSFC/WFF and the first finds are presented. The unique feature of this laboratory is the ability to systematically study microwave scattering from a water surface roughened by artificial rain, for which the droplets are at terminal velocity. The fundamental instruments and systems (e.g., the rain simulator, scatterometers, and surface elevation probes) were installed and evaluated during these first experiments - so the majority of the data were obtained with the rain simulator at 1 m above the water tank. From these initial experiments, three new models were proposed: the square-root function for NCS vs. R, the log Gaussian model for ring-wave elevation frequency spectrum, and the Erland probability density distribution for back scattered power. Rain rate is the main input for these models, although the coefficients may be dependent upon other factors (drop-size distribution, fall velocity, radar configuration, etc.). The facility is functional and we foresee collaborative studies with investigators who are engaged in measuring and modeling rain-sea interaction processes.

Laser-plasma interactions for fast ignition

NASA Astrophysics Data System (ADS)

Kemp, A. J.; Fiuza, F.; Debayle, A.; Johzaki, T.; Mori, W. B.; Patel, P. K.; Sentoku, Y.; Silva, L. O.

2014-05-01

In the electron-driven fast-ignition (FI) approach to inertial confinement fusion, petawatt laser pulses are required to generate MeV electrons that deposit several tens of kilojoules in the compressed core of an imploded DT shell. We review recent progress in the understanding of intense laser-plasma interactions (LPI) relevant to FI. Increases in computational and modelling capabilities, as well as algorithmic developments have led to enhancement in our ability to perform multi-dimensional particle-in-cell simulations of LPI at relevant scales. We discuss the physics of the interaction in terms of laser absorption fraction, the laser-generated electron spectra, divergence, and their temporal evolution. Scaling with irradiation conditions such as laser intensity are considered, as well as the dependence on plasma parameters. Different numerical modelling approaches and configurations are addressed, providing an overview of the modelling capabilities and limitations. In addition, we discuss the comparison of simulation results with experimental observables. In particular, we address the question of surrogacy of today's experiments for the full-scale FI problem.

Molecular modelling of protein-protein/protein-solvent interactions

NASA Astrophysics Data System (ADS)

Luchko, Tyler

The inner workings of individual cells are based on intricate networks of protein-protein interactions. However, each of these individual protein interactions requires a complex physical interaction between proteins and their aqueous environment at the atomic scale. In this thesis, molecular dynamics simulations are used in three theoretical studies to gain insight at the atomic scale about protein hydration, protein structure and tubulin-tubulin (protein-protein) interactions, as found in microtubules. Also presented, in a fourth project, is a molecular model of solvation coupled with the Amber molecular modelling package, to facilitate further studies without the need of explicitly modelled water. Basic properties of a minimally solvated protein were calculated through an extended study of myoglobin hydration with explicit solvent, directly investigating water and protein polarization. Results indicate a close correlation between polarization of both water and protein and the onset of protein function. The methodology of explicit solvent molecular dynamics was further used to study tubulin and microtubules. Extensive conformational sampling of the carboxy-terminal tails of 8-tubulin was performed via replica exchange molecular dynamics, allowing the characterisation of the flexibility, secondary structure and binding domains of the C-terminal tails through statistical analysis methods. Mechanical properties of tubulin and microtubules were calculated with adaptive biasing force molecular dynamics. The function of the M-loop in microtubule stability was demonstrated in these simulations. The flexibility of this loop allowed constant contacts between the protofilaments to be maintained during simulations while the smooth deformation provided a spring-like restoring force. Additionally, calculating the free energy profile between the straight and bent tubulin configurations was used to test the proposed conformational change in tubulin, thought to cause microtubule destabilization. No conformational change was observed but a nucleotide dependent 'softening' of the interaction was found instead, suggesting that an entropic force in a microtubule configuration could be the mechanism of microtubule collapse. Finally, to overcome much of the computational costs associated with explicit soIvent calculations, a new combination of molecular dynamics with the 3D-reference interaction site model (3D-RISM) of solvation was integrated into the Amber molecular dynamics package. Our implementation of 3D-RISM shows excellent agreement with explicit solvent free energy calculations. Several optimisation techniques, including a new multiple time step method, provide a nearly 100 fold performance increase, giving similar computational performance to explicit solvent.

Factors influencing flow steadiness in laminar boundary layer shock interactions

NASA Astrophysics Data System (ADS)

Tumuklu, Ozgur; Levin, Deborah A.; Gimelshein, Sergey F.; Austin, Joanna M.

2016-11-01

The Direct Simulation Monte Carlo method has been used to model laminar shock wave boundary interactions of hypersonic flow over a 30/55-deg double-wedge and "tick-shaped" model configurations studied in the Hypervelocity Expansion Tube facility and T-ADFA free-piston shock tunnel, respectively. The impact of thermochemical effects on these interactions by changing the chemical composition from nitrogen to air as well as argon for a stagnation enthalpy of 8.0 MJ/kg flow are investigated using the 2-D wedge model. The simulations are found to reproduce many of the classic features related to Edney Type V strong shock interactions that include the attached, oblique shock formed over the first wedge, the detached bow shock from the second wedge, the separation zone, and the separation and reattachment shocks that cause complex features such as the triple point for both cases. However, results of a reacting air flow case indicate that the size of the separation length, and the movement of the triple point toward to the leading edge is much less than the nitrogen case.

DFT-MD simulations of shocked Xenon

NASA Astrophysics Data System (ADS)

Magyar, Rudolph J.; Mattsson, Thomas R.

2009-03-01

Xenon is not only a technologically important element used in laser technologies, jet propulsion and dental anesthesia, but it is also arguably the simplest material in which to study the metal-insulator transition at high pressure. Because of its closed shell electronic configuration, Xenon is often assumed to be chemically inert, interacting almost entirely through the van der Waals interaction, and at liquid density, is typically modeled well using Leonard-Jones potentials. However, such modeling has a limited range of validity as Xenon is known to form compounds at normal conditions and likely exhibits considerably more chemistry at higher densities when hybridization of occupied orbitals becomes significant. In this talk, we present DFT-MD simulations of shocked liquid Xenon with the goal of developing an improved equation of state. The relative importance of the van der Waals interaction compared to other Coulomb interactions is considered, and estimates of the relative accuracy of various density functionals are quantified. 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.

Thermal conductivity and dielectric functions of alkali chloride XCl (X = Li, Na, K and Rb): a first-principles study

NASA Astrophysics Data System (ADS)

Xu, M.; Yang, J. Y.; Liu, L. H.

2016-07-01

The macroscopic physical properties of solids are fundamentally determined by the interactions among microscopic electrons, phonons and photons. In this work, the thermal conductivity and infrared-visible-ultraviolet dielectric functions of alkali chlorides and their temperature dependence are fully investigated at the atomic level, seeking to unveil the microscopic quantum interactions beneath the macroscopic properties. The microscopic phonon-phonon interaction dominates the thermal conductivity which can be investigated by the anharmonic lattice dynamics in combination with Peierls-Boltzmann transport equation. The photon-phonon and electron-photon interaction intrinsically induce the infrared and visible-ultraviolet dielectric functions, respectively, and such microscopic processes can be simulated by first-principles molecular dynamics without empirical parameters. The temperature influence on dielectric functions can be effectively included by choosing the thermally equilibrated configurations as the basic input to calculate the total dipole moment and electronic band structure. The overall agreement between first-principles simulations and literature experiments enables us to interpret the macroscopic thermal conductivity and dielectric functions of solids in a comprehensive way.

Aeroacoustic Simulations of Tandem Cylinders with Subcritical Spacing

NASA Technical Reports Server (NTRS)

Lockard, David P.; Choudhari, Meelan M.; Khorrami, Mehdi R.; Neuhart, Dan H.; Hutcheson, Florence V.; Brooks, Thomas F.; Stead, Daniel J.

2008-01-01

Tandem cylinders are being studied because they model a variety of component level interactions of landing gear. The present effort is directed at the case of two identical cylinders with their centroids separated in the streamwise direction by 1.435 diameters. Experiments in the Basic Aerodynamic Research Tunnel and Quiet Flow Facility at NASA Langley Research Center have provided an extensive experimental database of the nearfield flow and radiated noise. The measurements were conducted at a Mach number of 0.1285 and Reynolds number of 1.66x10(exp 5) based on the cylinder diameter. A trip was used on the upstream cylinder to insure a fully turbulent flow separation and, hence, to simulate a major aspect of high Reynolds number flow. The parallel computational effort uses the three-dimensional Navier-Stokes solver CFL3D with a hybrid, zonal turbulence model that turns off the turbulence production term everywhere except in a narrow ring surrounding solid surfaces. The experiments exhibited an asymmetry in the surface pressure that was persistent despite attempts to eliminate it through small changes in the configuration. To model the asymmetry, the simulations were run with the cylinder configuration at a nonzero but small angle of attack. The computed results and experiments are in general agreement that vortex shedding for the spacing studied herein is weak relative to that observed at supercritical spacings. Although the shedding was subdued in the simulations, it was still more prominent than in the experiments. Overall, the simulation comparisons with measured near-field data and the radiated acoustics are reasonable, especially if one is concerned with capturing the trends relative to larger cylinder spacings. However, the flow details of the 1.435 diameter spacing have not been captured in full even though very fine grid computations have been performed. Some of the discrepancy may be associated with the simulation s inexact representation of the experimental configuration, but numerical and flow modeling errors are also likely contributors to the observed differences.

Intrinsic retrieval efficiency for quantum memories: A three-dimensional theory of light interaction with an atomic ensemble

NASA Astrophysics Data System (ADS)

Gujarati, Tanvi P.; Wu, Yukai; Duan, Luming

2018-03-01

Duan-Lukin-Cirac-Zoller quantum repeater protocol, which was proposed to realize long distance quantum communication, requires usage of quantum memories. Atomic ensembles interacting with optical beams based on off-resonant Raman scattering serve as convenient on-demand quantum memories. Here, a complete free space, three-dimensional theory of the associated read and write process for this quantum memory is worked out with the aim of understanding intrinsic retrieval efficiency. We develop a formalism to calculate the transverse mode structure for the signal and the idler photons and use the formalism to study the intrinsic retrieval efficiency under various configurations. The effects of atomic density fluctuations and atomic motion are incorporated by numerically simulating this system for a range of realistic experimental parameters. We obtain results that describe the variation in the intrinsic retrieval efficiency as a function of the memory storage time for skewed beam configuration at a finite temperature, which provides valuable information for optimization of the retrieval efficiency in experiments.

An Interface for Specifying Rigid-Body Motions for CFD Applications

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Chan, William; Aftosmis, Michael; Meakin, Robert L.; Kwak, Dochan (Technical Monitor)

2003-01-01

An interface for specifying rigid-body motions for CFD applications is presented. This interface provides a means of describing a component hierarchy in a geometric configuration, as well as the motion (prescribed or six-degree-of-freedom) associated with any component. The interface consists of a general set of datatypes, along with rules for their interaction, and is designed to be flexible in order to evolve as future needs dictate. The specification is currently implemented with an XML file format which is portable across platforms and applications. The motion specification is capable of describing general rigid body motions, and eliminates the need to write and compile new code within the application software for each dynamic configuration, allowing client software to automate dynamic simulations. The interface is integrated with a GUI tool which allows rigid body motions to be prescribed and verified interactively, promoting access to non-expert users. Illustrative examples, as well as the raw XML source of the file specifications, are included.

An effective method to increase bandwidth of EIK at 0.34 THz

NASA Astrophysics Data System (ADS)

Li, Shuang; Wang, Guangqiang; Wang, Dongyang

2018-02-01

To increase the bandwidth of Extended Interaction Klystron (EIK) at 0.34 THz, the method of staggered tuning on cavities' configurations is proposed. Based on the analysis of phase relationship between gap voltage and the bunched beam, the buncher cavities in EIK are reasonably staggered-tuned to achieve various resonance frequencies, which is helpful to flat the gain response of the whole device. The characteristics of output cavities with different numbers of gaps are then researched and the issue of start current for the self-oscillation mode is also involved, leading to the optimum number of gaps to enhance the interaction and avoid the instability. By comparing the performances of various typical stagger-tuned models, the final configuration is accordingly confirmed. Particle-in-cell simulation is eventually applied to study performance of the optimised structure, whose gain is 34.8 dB in peak and -3 dB bandwidth reaches about 500 MHz, which is double that of the synchronous-tuned structure.

Simulation-Based Approach for Site-Specific Optimization of Hydrokinetic Turbine Arrays

NASA Astrophysics Data System (ADS)

Sotiropoulos, F.; Chawdhary, S.; Yang, X.; Khosronejad, A.; Angelidis, D.

2014-12-01

A simulation-based approach has been developed to enable site-specific optimization of tidal and current turbine arrays in real-life waterways. The computational code is based on the St. Anthony Falls Laboratory Virtual StreamLab (VSL3D), which is able to carry out high-fidelity simulations of turbulent flow and sediment transport processes in rivers and streams taking into account the arbitrary geometrical complexity characterizing natural waterways. The computational framework can be used either in turbine-resolving mode, to take into account all geometrical details of the turbine, or with the turbines parameterized as actuator disks or actuator lines. Locally refined grids are employed to dramatically increase the resolution of the simulation and enable efficient simulations of multi-turbine arrays. Turbine/sediment interactions are simulated using the coupled hydro-morphodynamic module of VSL3D. The predictive capabilities of the resulting computational framework will be demonstrated by applying it to simulate turbulent flow past a tri-frame configuration of hydrokinetic turbines in a rigid-bed turbulent open channel flow as well as turbines mounted on mobile bed open channels to investigate turbine/sediment interactions. The utility of the simulation-based approach for guiding the optimal development of turbine arrays in real-life waterways will also be discussed and demonstrated. This work was supported by NSF grant IIP-1318201. Simulations were carried out at the Minnesota Supercomputing Institute.

Simulation of the Simbol-X Telescope

NASA Astrophysics Data System (ADS)

Chauvin, M.; Roques, J. P.

2009-05-01

We have developed a simulation tool for a Wolter I telescope operating in formation flight. The aim is to understand and predict the behavior of the Simbol-X instrument. As the geometry is variable, formation flight introduces new challenges and complex implications. Our code, based on Monte Carlo ray tracing, computes the full photon trajectories up to the detector plane, along with the relative drifts of the two spacecrafts. It takes into account angle and energy dependent interactions of the photons with the mirrors and applies to any grazing incidence telescope. The resulting images of simulated sources from 0.1 keV to 100 keV allow us to optimize the configuration of the instrument and to assess the performance of the Simbol-X telescope.

Characterizing rare-event property distributions via replicate molecular dynamics simulations of proteins.

PubMed

Krishnan, Ranjani; Walton, Emily B; Van Vliet, Krystyn J

2009-11-01

As computational resources increase, molecular dynamics simulations of biomolecules are becoming an increasingly informative complement to experimental studies. In particular, it has now become feasible to use multiple initial molecular configurations to generate an ensemble of replicate production-run simulations that allows for more complete characterization of rare events such as ligand-receptor unbinding. However, there are currently no explicit guidelines for selecting an ensemble of initial configurations for replicate simulations. Here, we use clustering analysis and steered molecular dynamics simulations to demonstrate that the configurational changes accessible in molecular dynamics simulations of biomolecules do not necessarily correlate with observed rare-event properties. This informs selection of a representative set of initial configurations. We also employ statistical analysis to identify the minimum number of replicate simulations required to sufficiently sample a given biomolecular property distribution. Together, these results suggest a general procedure for generating an ensemble of replicate simulations that will maximize accurate characterization of rare-event property distributions in biomolecules.

Full PIC simulations of solar radio emission

NASA Astrophysics Data System (ADS)

Sgattoni, A.; Henri, P.; Briand, C.; Amiranoff, F.; Riconda, C.

2017-12-01

Solar radio emissions are electromagnetic (EM) waves emitted in the solar wind plasma as a consequence of electron beams accelerated during solar flares or interplanetary shocks such as ICMEs. To describe their origin, a multi-stage model has been proposed in the 60s which considers a succession of non-linear three-wave interaction processes. A good understanding of the process would allow to infer the kinetic energy transfered from the electron beam to EM waves, so that the radio waves recorded by spacecraft can be used as a diagnostic for the electron beam.Even if the electrostatic problem has been extensively studied, full electromagnetic simulations were attempted only recently. Our large scale 2D-3V electromagnetic PIC simulations allow to identify the generation of both electrostatic and EM waves originated by the succession of plasma instabilities. We tested several configurations varying the electron beam density and velocity considering a background plasma of uniform density. For all the tested configurations approximately 105 of the electron-beam kinetic energy is transfered into EM waves emitted in all direction nearly isotropically. With this work we aim to design experiments of laboratory astrophysics to reproduce the electromagnetic emission process and test its efficiency.

Computer-aided operations engineering with integrated models of systems and operations

NASA Technical Reports Server (NTRS)

Malin, Jane T.; Ryan, Dan; Fleming, Land

1994-01-01

CONFIG 3 is a prototype software tool that supports integrated conceptual design evaluation from early in the product life cycle, by supporting isolated or integrated modeling, simulation, and analysis of the function, structure, behavior, failures and operation of system designs. Integration and reuse of models is supported in an object-oriented environment providing capabilities for graph analysis and discrete event simulation. Integration is supported among diverse modeling approaches (component view, configuration or flow path view, and procedure view) and diverse simulation and analysis approaches. Support is provided for integrated engineering in diverse design domains, including mechanical and electro-mechanical systems, distributed computer systems, and chemical processing and transport systems. CONFIG supports abstracted qualitative and symbolic modeling, for early conceptual design. System models are component structure models with operating modes, with embedded time-related behavior models. CONFIG supports failure modeling and modeling of state or configuration changes that result in dynamic changes in dependencies among components. Operations and procedure models are activity structure models that interact with system models. CONFIG is designed to support evaluation of system operability, diagnosability and fault tolerance, and analysis of the development of system effects of problems over time, including faults, failures, and procedural or environmental difficulties.

Prediction of rarefied micro-nozzle flows using the SPARTA library

NASA Astrophysics Data System (ADS)

Deschenes, Timothy R.; Grot, Jonathan

2016-11-01

The accurate numerical prediction of gas flows within micro-nozzles can help evaluate the performance and enable the design of optimal configurations for micro-propulsion systems. Viscous effects within the large boundary layers can have a strong impact on the nozzle performance. Furthermore, the variation in collision length scales from continuum to rarefied preclude the use of continuum-based computational fluid dynamics. In this paper, we describe the application of a massively parallel direct simulation Monte Carlo (DSMC) library to predict the steady-state and transient flow through a micro-nozzle. The nozzle's geometric configuration is described in a highly flexible manner to allow for the modification of the geometry in a systematic fashion. The transient simulation highlights a strong shock structure that forms within the converging portion of the nozzle when the expanded gas interacts with the nozzle walls. This structure has a strong impact on the buildup of the gas in the nozzle and affects the boundary layer thickness beyond the throat in the diverging section of the nozzle. Future work will look to examine the transient thrust and integrate this simulation capability into a web-based rarefied gas dynamics prediction software, which is currently under development.

Conformational Plasticity of an Enzyme during Catalysis: Intricate Coupling between Cyclophilin A Dynamics and Substrate Turnover

PubMed Central

McGowan, Lauren C.; Hamelberg, Donald

2013-01-01

Enzyme catalysis is central to almost all biochemical processes, speeding up rates of reactions to biological relevant timescales. Enzymes make use of a large ensemble of conformations in recognizing their substrates and stabilizing the transition states, due to the inherent dynamical nature of biomolecules. The exact role of these diverse enzyme conformations and the interplay between enzyme conformational dynamics and catalysis is, according to the literature, not well understood. Here, we use molecular dynamics simulations to study human cyclophilin A (CypA), in order to understand the role of enzyme motions in the catalytic mechanism and recognition. Cyclophilin A is a tractable model system to study using classical simulation methods, because catalysis does not involve bond formation or breakage. We show that the conformational dynamics of active site residues of substrate-bound CypA is inherent in the substrate-free enzyme. CypA interacts with its substrate via conformational selection as the configurations of the substrate changes during catalysis. We also show that, in addition to tight intermolecular hydrophobic interactions between CypA and the substrate, an intricate enzyme-substrate intermolecular hydrogen-bonding network is extremely sensitive to the configuration of the substrate. These enzyme-substrate intermolecular interactions are loosely formed when the substrate is in the reactant and product states and become well formed and reluctant to break when the substrate is in the transition state. Our results clearly suggest coupling among enzyme-substrate intermolecular interactions, the dynamics of the enzyme, and the chemical step. This study provides further insights into the mechanism of peptidyl-prolyl cis/trans isomerases and the general interplay between enzyme conformational dynamics and catalysis. PMID:23332074

Conformational plasticity of an enzyme during catalysis: intricate coupling between cyclophilin A dynamics and substrate turnover.

PubMed

McGowan, Lauren C; Hamelberg, Donald

2013-01-08

Enzyme catalysis is central to almost all biochemical processes, speeding up rates of reactions to biological relevant timescales. Enzymes make use of a large ensemble of conformations in recognizing their substrates and stabilizing the transition states, due to the inherent dynamical nature of biomolecules. The exact role of these diverse enzyme conformations and the interplay between enzyme conformational dynamics and catalysis is, according to the literature, not well understood. Here, we use molecular dynamics simulations to study human cyclophilin A (CypA), in order to understand the role of enzyme motions in the catalytic mechanism and recognition. Cyclophilin A is a tractable model system to study using classical simulation methods, because catalysis does not involve bond formation or breakage. We show that the conformational dynamics of active site residues of substrate-bound CypA is inherent in the substrate-free enzyme. CypA interacts with its substrate via conformational selection as the configurations of the substrate changes during catalysis. We also show that, in addition to tight intermolecular hydrophobic interactions between CypA and the substrate, an intricate enzyme-substrate intermolecular hydrogen-bonding network is extremely sensitive to the configuration of the substrate. These enzyme-substrate intermolecular interactions are loosely formed when the substrate is in the reactant and product states and become well formed and reluctant to break when the substrate is in the transition state. Our results clearly suggest coupling among enzyme-substrate intermolecular interactions, the dynamics of the enzyme, and the chemical step. This study provides further insights into the mechanism of peptidyl-prolyl cis/trans isomerases and the general interplay between enzyme conformational dynamics and catalysis. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit [6,7] urils: Analysis of electronic structure.

PubMed

Zaboli, Maryam; Raissi, Heidar

2018-01-05

In the current study, the probability of complex formation between mercaptopurine drug with cucurbit[6]urils and cucurbit[7]urils has been investigated. The calculations for geometry optimization of complexes have been carried out by means of DFT (B3LYP), DFT-D (B3LYP-D) and M06-2X methods. The Atoms In Molecules (AIM), Natural Bond Orbital (NBO), NMR, the density of states (DOSs) and frontier molecular orbital (MO) analyses have been done on the inclusion complexes. In addition, the UV-Vis spectra of the first eight states have been obtained by CAM-B3LYP/TD-DFT calculation. The obtained results of the complexation process reveal that CB[7]-DRG complexes are more favorable than that of CB[6]-DRG interactions. Furthermore, our theoretical results show that configurations III and I are the most stable configurations related to the CB[6]/DRG and CB[7]/DRG interactions, respectively. The positive ∇ 2 ρ (r) and HC values at the bond critical points indicate that exist the weak H-bonds between CB[6] and CB[7] with H atoms of the drug molecule. The obtained negative binding energy values of CB[7]-DRG interaction in solution phase show the stability of these complexes in the aqueous medium. Also, all of the observed parameters of molecular dynamics simulation such as the number of contacts, hydrogen bonding, center-of-mass distance and van der Waals energy values confirm the encapsulation of mercaptopurine molecule inside the cucurbit[7]urils cavity at about 3.2ns. Copyright © 2017 Elsevier B.V. All rights reserved.

A refined model of claudin-15 tight junction paracellular architecture by molecular dynamics simulations

PubMed Central

Alberini, Giulio; Benfenati, Fabio

2017-01-01

Tight-junctions between epithelial cells of biological barriers are specialized molecular structures that regulate the flux of solutes across the barrier, parallel to cell walls. The tight-junction backbone is made of strands of transmembrane proteins from the claudin family, but the molecular mechanism of its function is still not completely understood. Recently, the crystal structure of a mammalian claudin-15 was reported, displaying for the first time the detailed features of transmembrane and extracellular domains. Successively, a structural model of claudin-15-based paracellular channels has been proposed, suggesting a putative assembly that illustrates how claudins associate in the same cell (via cis interactions) and across adjacent cells (via trans interactions). Although very promising, the model offers only a static conformation, with residues missing in the most important extracellular regions and potential steric clashes. Here we present detailed atomic models of paracellular single and double pore architectures, obtained from the putative assembly and refined via structural modeling and all-atom molecular dynamics simulations in double membrane bilayer and water environment. Our results show an overall stable configuration of the complex with a fluctuating pore size. Extracellular residue loops in trans interaction are able to form stable contacts and regulate the size of the pore, which displays a stationary radius of 2.5–3.0 Å at the narrowest region. The side-by-side interactions of the cis configuration are preserved via stable hydrogen bonds, already predicted by cysteine crosslinking experiments. Overall, this work introduces an improved version of the claudin-15-based paracellular channel model that strengthens its validity and that can be used in further computational studies to understand the structural features of tight-junctions regulation. PMID:28863193

Two-dimensional Radiative Magnetohydrodynamic Simulations of Partial Ionization in the Chromosphere. II. Dynamics and Energetics of the Low Solar Atmosphere

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

Martínez-Sykora, Juan; Pontieu, Bart De; Hansteen, Viggo H.

2017-09-20

We investigate the effects of interactions between ions and neutrals on the chromosphere and overlying corona using 2.5D radiative MHD simulations with the Bifrost code. We have extended the code capabilities implementing ion–neutral interaction effects using the generalized Ohm’s law, i.e., we include the Hall term and the ambipolar diffusion (Pedersen dissipation) in the induction equation. Our models span from the upper convection zone to the corona, with the photosphere, chromosphere, and transition region partially ionized. Our simulations reveal that the interactions between ionized particles and neutral particles have important consequences for the magnetothermodynamics of these modeled layers: (1) ambipolarmore » diffusion increases the temperature in the chromosphere; (2) sporadically the horizontal magnetic field in the photosphere is diffused into the chromosphere, due to the large ambipolar diffusion; (3) ambipolar diffusion concentrates electrical currents, leading to more violent jets and reconnection processes, resulting in (3a) the formation of longer and faster spicules, (3b) heating of plasma during the spicule evolution, and (3c) decoupling of the plasma and magnetic field in spicules. Our results indicate that ambipolar diffusion is a critical ingredient for understanding the magnetothermodynamic properties in the chromosphere and transition region. The numerical simulations have been made publicly available, similar to previous Bifrost simulations. This will allow the community to study realistic numerical simulations with a wider range of magnetic field configurations and physics modules than previously possible.« less

Two-dimensional Radiative Magnetohydrodynamic Simulations of Partial Ionization in the Chromosphere. II. Dynamics and Energetics of the Low Solar Atmosphere

NASA Astrophysics Data System (ADS)

Martínez-Sykora, Juan; De Pontieu, Bart; Carlsson, Mats; Hansteen, Viggo H.; Nóbrega-Siverio, Daniel; Gudiksen, Boris V.

2017-09-01

We investigate the effects of interactions between ions and neutrals on the chromosphere and overlying corona using 2.5D radiative MHD simulations with the Bifrost code. We have extended the code capabilities implementing ion-neutral interaction effects using the generalized Ohm’s law, I.e., we include the Hall term and the ambipolar diffusion (Pedersen dissipation) in the induction equation. Our models span from the upper convection zone to the corona, with the photosphere, chromosphere, and transition region partially ionized. Our simulations reveal that the interactions between ionized particles and neutral particles have important consequences for the magnetothermodynamics of these modeled layers: (1) ambipolar diffusion increases the temperature in the chromosphere; (2) sporadically the horizontal magnetic field in the photosphere is diffused into the chromosphere, due to the large ambipolar diffusion; (3) ambipolar diffusion concentrates electrical currents, leading to more violent jets and reconnection processes, resulting in (3a) the formation of longer and faster spicules, (3b) heating of plasma during the spicule evolution, and (3c) decoupling of the plasma and magnetic field in spicules. Our results indicate that ambipolar diffusion is a critical ingredient for understanding the magnetothermodynamic properties in the chromosphere and transition region. The numerical simulations have been made publicly available, similar to previous Bifrost simulations. This will allow the community to study realistic numerical simulations with a wider range of magnetic field configurations and physics modules than previously possible.

A Navier-Stokes Solution of Hull-Ring Wing-Thruster Interaction

NASA Technical Reports Server (NTRS)

Yang, C.-I.; Hartwich, P.; Sundaram, P.

1991-01-01

Navier-Stokes simulations of high Reynolds number flow around an axisymmetric body supported in a water tunnel were made. The numerical method is based on a finite-differencing high resolution second-order accurate implicit upwind scheme. Four different configurations were investigated, these are: (1) barebody; (2) body with an operating propeller; (3) body with a ring wing; and (4) body with a ring wing and an operating propeller. Pressure and velocity components near the stern region were obtained computationally and are shown to compare favorably with the experimental data. The method correctly predicts the existence and extent of stern flow separation for the barebody and the absence of flow separation for the three other configurations with ring wing and/or propeller.

Techno-economic analysis of biofuel production considering logistic configurations.

PubMed

Li, Qi; Hu, Guiping

2016-04-01

In the study, a techno-economic analysis method considering logistic configurations is proposed. The economic feasibility of a low temperature biomass gasification pathway and an integrated pathway with fast pyrolysis and bio-oil gasification are evaluated and compared with the proposed method in Iowa. The results show that both pathways are profitable, biomass gasification pathway could achieve an Internal Rate of Return (IRR) of 10.00% by building a single biorefinery and integrated bio-oil gasification pathway could achieve an IRR of 3.32% by applying decentralized supply chain structure. A Monte-Carlo simulation considering interactions among parameters is also proposed and conducted, which indicates that both pathways are at high risk currently. Copyright © 2016 Elsevier Ltd. All rights reserved.

Design and Characterization of a Gradient-Transparent RF Copper Shield for PET Detector Modules in Hybrid MR-PET Imaging

NASA Astrophysics Data System (ADS)

Berneking, Arne; Trinchero, Riccardo; Ha, YongHyun; Finster, Felix; Cerello, Piergiorgio; Lerche, Christoph; Shah, Nadim Jon

2017-05-01

This paper focuses on the design and the characterization of a frequency-selective shield for positron emission tomography (PET) detector modules of hybrid magnetic resonance-PET scanners, where the shielding of the PET cassettes is located close to the observed object. The proposed shielding configuration is designed and optimized to guarantee a high shielding effectiveness (SE) of up to 60 dB for B1-fields at the Larmor frequency of 64 MHz, thus preventing interactions between the radio-frequency (RF) coil and PET electronics. On the other hand, the shield is transparent to the gradient fields with the consequence that eddy-current artifacts in the acquired EPI images are significantly reduced with respect to the standard solid-shield configuration. The frequency-selective behavior of the shield is characterized and validated via simulation studies with CST MICROWAVE STUDIO in the megahertz and kilohertz range. Bench measurements with an RF coil built in-house demonstrated the high SE at the Larmor frequency. Moreover, measurements on a 4-T human scanner confirmed the abolishment of eddy current artifact and also provided an understanding of where the eddy currents occur with respect to the sequence parameters. Simulations and measurements for the proposed shielding concept were compared with a solid copper shielding configuration.

Inspection design using 2D phased array, TFM and cueMAP software

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

McGilp, Ailidh; Dziewierz, Jerzy; Lardner, Tim

2014-02-18

A simulation suite, cueMAP, has been developed to facilitate the design of inspection processes and sparse 2D array configurations. At the core of cueMAP is a Total Focusing Method (TFM) imaging algorithm that enables computer assisted design of ultrasonic inspection scenarios, including the design of bespoke array configurations to match the inspection criteria. This in-house developed TFM code allows for interactive evaluation of image quality indicators of ultrasonic imaging performance when utilizing a 2D phased array working in FMC/TFM mode. The cueMAP software uses a series of TFM images to build a map of resolution, contrast and sensitivity of imagingmore » performance of a simulated reflector, swept across the inspection volume. The software takes into account probe properties, wedge or water standoff, and effects of specimen curvature. In the validation process of this new software package, two 2D arrays have been evaluated on 304n stainless steel samples, typical of the primary circuit in nuclear plants. Thick section samples have been inspected using a 1MHz 2D matrix array. Due to the processing efficiency of the software, the data collected from these array configurations has been used to investigate the influence sub-aperture operation on inspection performance.« less

Interaction of N-vortex structures in a continuum, including atmosphere, hydrosphere and plasma

NASA Astrophysics Data System (ADS)

Belashov, Vasily Yu.

2017-10-01

The results of analysis and numerical simulation of evolution and interaction of the N-vortex structures of various configuration and different vorticities in the continuum including atmosphere, hydrosphere and plasma are presented. It is found that in dependence on initial conditions the regimes of weak interaction with quasi-stationary evolution and active interaction with the "phase intermixing", when the evolution can lead to formation of complex forms of vorticity regions, are realized in the N-vortex systems. For the 2-vortex interaction the generalized critical parameter determining qualitative character of interaction of vortices is introduced. It is shown that for given initial conditions its value divides modes of active interaction and quasi-stationary evolution. The results of simulation of evolution and interaction of the two-dimensional and three-dimensional vortex structures, including such phenomena as dynamics of the atmospheric synoptic vortices of cyclonic types and tornado, hydrodynamic 4-vortex interaction and also interaction in the systems of a type of "hydrodynamic vortex - dust particles" are presented. The applications of undertaken approach to the problems of such plasma systems as streams of charged particles in a uniform magnetic field B and plasma clouds in the ionosphere are considered. It is shown that the results obtained have obvious applications in studies of the dynamics of the vortex structures dynamics in atmosphere, hydrosphere and plasma.

Experimental verification of dynamic simulation

NASA Technical Reports Server (NTRS)

Yae, K. Harold; Hwang, Howyoung; Chern, Su-Tai

1989-01-01

The dynamics model here is a backhoe, which is a four degree of freedom manipulator from the dynamics standpoint. Two types of experiment are chosen that can also be simulated by a multibody dynamics simulation program. In the experiment, recorded were the configuration and force histories; that is, velocity and position, and force output and differential pressure change from the hydraulic cylinder, in the time domain. When the experimental force history is used as driving force in the simulation model, the forward dynamics simulation produces a corresponding configuration history. Then, the experimental configuration history is used in the inverse dynamics analysis to generate a corresponding force history. Therefore, two sets of configuration and force histories--one set from experiment, and the other from the simulation that is driven forward and backward with the experimental data--are compared in the time domain. More comparisons are made in regard to the effects of initial conditions, friction, and viscous damping.

Large-eddy simulations of a Salt Lake Valley cold-air pool

NASA Astrophysics Data System (ADS)

Crosman, Erik T.; Horel, John D.

2017-09-01

Persistent cold-air pools are often poorly forecast by mesoscale numerical weather prediction models, in part due to inadequate parameterization of planetary boundary-layer physics in stable atmospheric conditions, and also because of errors in the initialization and treatment of the model surface state. In this study, an improved numerical simulation of the 27-30 January 2011 cold-air pool in Utah's Great Salt Lake Basin is obtained using a large-eddy simulation with more realistic surface state characterization. Compared to a Weather Research and Forecasting model configuration run as a mesoscale model with a planetary boundary-layer scheme where turbulence is highly parameterized, the large-eddy simulation more accurately captured turbulent interactions between the stable boundary-layer and flow aloft. The simulations were also found to be sensitive to variations in the Great Salt Lake temperature and Salt Lake Valley snow cover, illustrating the importance of land surface state in modelling cold-air pools.

Computational Fluid Dynamics Analysis for the Orbiter LH2 Feedline Flowliner

NASA Technical Reports Server (NTRS)

Kiris, Cetin C.

2005-01-01

In phase II, additional inducer rotations are simulated in order to understand the root cause of the flowliner crack problem. CFD results confirmed that there is a strong unsteady interaction between the backflow regions caused by the LPFTP inducer and secondary flow regions in the bellows cavity through the flowliner slots. It is observed that the swirl on the duct side of the downstream flowliner is stronger than on the duct side of the upstream flowliner. Due to this swirl, there are more significant unsteady flow interactions through the downstream slots than those observed in the upstream slots. Averaged values of the local velocity at the slots were provided to the NESC-ITA flow physics acoustics team to guide them in designing the acoustics experiment. A parametric study was performed to compare the flow field in the flowliner area when one upstream slot and one corresponding downstream slot were enlarged. No significant differences were observed between the flow field obtained from the enlarged slot configuration when compared with the original configuration. More cases must be analyzed with various enlarged slot configurations to generalize this observation. The flow through the A1 test stand and the flow through the orbiter fuel feedline manifold were simulated without the LPFTP. It was observed that incoming flow to the flowliner and inducer was more uniform in the A1 test stand then in the orbiter manifold. Additionally, each engine LPFTP in the orbiter receives significantly different velocity distributions. Because of the differences observed in the computed results, it is not possible for the A1 test stand to represent the three different engine feedlines simultaneously.

Characterizing moisture sources over Mediterranean Basin in a Regional Earth System Model

NASA Astrophysics Data System (ADS)

Batibeniz, F.; Ashfaq, M.; Turuncoglu, U. U.; Onol, B.

2017-12-01

We investigate precipitation dynamics over the Mediterranean region using Reanalysis data and a coupled Regional Earth System Model (RegESM). The RegESM model is run in coupled (RegCM4 coupled with ROMS) and uncoupled mode (atmosphere -land only) for 1979-2013 period using Era-Interim Reanalysis. RegESM incorporates atmosphere, ocean, river routing and wave components and thereby is better capable to improve the understanding of coupled climate system processes. We compare two model configurations to investigate the role of air sea interaction in the simulation of key processes that govern precipitation variability over the study region. Seasonal trend analyses have been performed to understand the changes in precipitation tendencies over the 35 years of the simulation period and observations. Additionally, two moisture flux analyses (Eulerian and Lagrangian) have been implemented to understand the role of various oceanic and terrestrial evaporative sources in seasonal precipitation distribution and long-term trends over the Mediterranean basin. In Eulerian approach, we use 7 different terrestrial regions to identify sources and sinks using the inflows and outflows from their boundaries. In Lagrangian approach, we divide the whole region in 9 parts to backtrack moisture coming from each region to the core Mediterranean region at intra-seasonal time-scales. Variation in the moisture contribution from each source region is investigated to quantify its role in the observed precipitation variability particularly during the extreme wet and dry years. Overall, our results highlight the importance of air-sea interaction in precipitation distribution at intra-seasonal to inter-decadal timescales over Mediterranean region as coupled RegESM configuration is able to improve of many limitations that are found in the standalone configuration.

Micromagnetic simulations of anisotropies in coupled and uncoupled ferromagnetic nanowire systems.

PubMed

Blachowicz, T; Ehrmann, A

2013-01-01

The influence of a variation of spatial relative orientations onto the coupling dynamics and subsequent magnetic anisotropies was modeled in ferromagnetic nanowires. The wires were analyzed in the most elementary configurations, thus, arranged in pairs perpendicular to each other, leading to one-dimensional (linear) and zero-dimensional (point-like) coupling. Different distances within each elementary pair of wires and between the pairs give rise to varying interactions between parallel and perpendicular wires, respectively. Simulated coercivities show an exchange of easy and hard axes for systems with different couplings. Additionally, two of the systems exhibit a unique switching behavior which can be utilized for developing new functionalities.

Thermo-elasto-plastic simulations of femtosecond laser-induced multiple-cavity in fused silica

NASA Astrophysics Data System (ADS)

Beuton, R.; Chimier, B.; Breil, J.; Hébert, D.; Mishchik, K.; Lopez, J.; Maire, P. H.; Duchateau, G.

2018-04-01

The formation and the interaction of multiple cavities, induced by tightly focused femtosecond laser pulses, are studied using a developed numerical tool, including the thermo-elasto-plastic material response. Simulations are performed in fused silica in cases of one, two, and four spots of laser energy deposition. The relaxation of the heated matter, launching shock waves in the surrounding cold material, leads to cavity formation and emergence of areas where cracks may be induced. Results show that the laser-induced structure shape depends on the energy deposition configuration and demonstrate the potential of the used numerical tool to obtain the desired designed structure or technological process.

Dynamic Deployment Simulations of Inflatable Space Structures

NASA Technical Reports Server (NTRS)

Wang, John T.

2005-01-01

The feasibility of using Control Volume (CV) method and the Arbitrary Lagrangian Eulerian (ALE) method in LSDYNA to simulate the dynamic deployment of inflatable space structures is investigated. The CV and ALE methods were used to predict the inflation deployments of three folded tube configurations. The CV method was found to be a simple and computationally efficient method that may be adequate for modeling slow inflation deployment sine the inertia of the inflation gas can be neglected. The ALE method was found to be very computationally intensive since it involves the solving of three conservative equations of fluid as well as dealing with complex fluid structure interactions.

Multivariable Robust Control of a Simulated Hybrid Solid Oxide Fuel Cell Gas Turbine Plant

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

Tsai, Alex; Banta, Larry; Tucker, David

2010-08-01

This work presents a systematic approach to the multivariable robust control of a hybrid fuel cell gas turbine plant. The hybrid configuration under investigation built by the National Energy Technology Laboratory comprises a physical simulation of a 300kW fuel cell coupled to a 120kW auxiliary power unit single spool gas turbine. The public facility provides for the testing and simulation of different fuel cell models that in turn help identify the key difficulties encountered in the transient operation of such systems. An empirical model of the built facility comprising a simulated fuel cell cathode volume and balance of plant componentsmore » is derived via frequency response data. Through the modulation of various airflow bypass valves within the hybrid configuration, Bode plots are used to derive key input/output interactions in transfer function format. A multivariate system is then built from individual transfer functions, creating a matrix that serves as the nominal plant in an H{sub {infinity}} robust control algorithm. The controller’s main objective is to track and maintain hybrid operational constraints in the fuel cell’s cathode airflow, and the turbo machinery states of temperature and speed, under transient disturbances. This algorithm is then tested on a Simulink/MatLab platform for various perturbations of load and fuel cell heat effluence. As a complementary tool to the aforementioned empirical plant, a nonlinear analytical model faithful to the existing process and instrumentation arrangement is evaluated and designed in the Simulink environment. This parallel task intends to serve as a building block to scalable hybrid configurations that might require a more detailed nonlinear representation for a wide variety of controller schemes and hardware implementations.« less

Design principles and optimal performance for molecular motors under realistic constraints

NASA Astrophysics Data System (ADS)

Tu, Yuhai; Cao, Yuansheng

2018-02-01

The performance of a molecular motor, characterized by its power output and energy efficiency, is investigated in the motor design space spanned by the stepping rate function and the motor-track interaction potential. Analytic results and simulations show that a gating mechanism that restricts forward stepping in a narrow window in configuration space is needed for generating high power at physiologically relevant loads. By deriving general thermodynamics laws for nonequilibrium motors, we find that the maximum torque (force) at stall is less than its theoretical limit for any realistic motor-track interactions due to speed fluctuations. Our study reveals a tradeoff for the motor-track interaction: while a strong interaction generates a high power output for forward steps, it also leads to a higher probability of wasteful spontaneous back steps. Our analysis and simulations show that this tradeoff sets a fundamental limit to the maximum motor efficiency in the presence of spontaneous back steps, i.e., loose-coupling. Balancing this tradeoff leads to an optimal design of the motor-track interaction for achieving a maximum efficiency close to 1 for realistic motors that are not perfectly coupled with the energy source. Comparison with existing data and suggestions for future experiments are discussed.

Role of the magnetosheath in the interaction of magnetic clouds with the Earth's magnetosphere

NASA Astrophysics Data System (ADS)

Fontaine, Dominique; Turc, Lucile; Savoini, Philippe; Modolo, Ronan

2016-04-01

Magnetic clouds are among the most geoeffective solar events capable to trigger strong magnetic storms in the terrestrial magnetosphere. However, their characteristics and those of the surrounding media are not always capable to explain their high level of geoeffectivity. From observations and simulations, we investigate here the role of the bow shock and of the magnetosheath. Conjugated observations upstream (ACE) and downstream (CLUSTER) of the bow shock show that the magnetic clouds' magnetic structure in the magnetosheath can strongly depart from their pristine structure upstream of the bow shock. This modification depends on the shock configuration (quasi-perpendicular, quasi-parallel). We also discuss this question from hybrid simulations of the interaction of magnetic clouds with the bow shock. We show that this interaction may produce unexpected characteristics in the magnetosheath, such as asymmetric distributions of magnetic field, density, temperature, velocity. They thus lead to interactions with the magnetosphere which were not expected from the pristine characteristics of the magnetic clouds in the solar wind upstream of bow shock. We here discuss the effects of such an asymmetric magnetosheath on key parameters for the interaction with the magnetopause (reconnection, instabilities), responsible in turn for the development of geomagnetic activity inside the magnetosphere.

Flow Simulation of N3-X Hybrid Wing-Body Configuration

NASA Technical Reports Server (NTRS)

Kim, Hyoungjin; Liou, Meng-Sing

2013-01-01

System studies show that a N3-X hybrid wing-body aircraft with a turboelectric distributed propulsion system using a mail-slot inlet/nozzle nacelle can meet the environmental and performance goals for N+3 generation transports (three generations beyond the current air transport technology level) set by NASA s Subsonic Fixed Wing Project. In this study, a Navier-Stokes flow simulation of N3-X on hybrid unstructured meshes was conducted, including the mail-slot propulsor. The geometry of the mail-slot propulsor was generated by a CAD (Computer-Aided Design)-free shape parameterization. A body force approach was used for a more realistic and efficient simulation of the turning and loss effects of the fan blades and the inlet-fan interactions. Flow simulation results of the N3-X demonstrates the validity of the present approach.

Ab initio study of the RbSr electronic structure: potential energy curves, transition dipole moments, and permanent electric dipole moments.

PubMed

Pototschnig, Johann V; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E

2014-12-21

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm(-1). We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s (2)S) + Sr (5s4d (3)P°) and Rb (5p (2)P°) + Sr (5s(2) (1)S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s (2)S) + Sr (5s4d (3)P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

Interplay between electric fields generated by reconnection and by secondary processes

NASA Astrophysics Data System (ADS)

Lapenta, G.; Innocenti, M. E.; Pucci, F.; Cazzola, E.; Berchem, J.; Newman, D. L.; El-Alaoui, M.; Walker, R. J.; Goldman, M. V.; Ergun, R.

2017-12-01

Reconnection regions are surrounded by several sources of free energy that push reconnection towards a turbulent regime: beams can drive streaming instabilities, currents can drive tearing like secondary instabilities, velocity and density shears can drive Kelvin-Helmholtz or Rayleigh-Taylor type of instabilities. The interaction between these instabilities can be very complex. For instance, from a kinetic point of view, instabilities resulting from shears are intermixed with drift-type instabilities, such as drift-kink, kink driven by relative species drift, lower hybrid modes of the electrostatic or electromagnetic type. In addition, the interaction with reconnection is two ways: reconnection causes the conditions for those instabilities to develop while the instabilities alter the progress of reconnection. Although MMS has observed features that can be associated with such instabilities: strong localized parallel electric fields (monopolar and bipolar), fluctuations in the drift range (lower hybrid, whistler), it has been difficult to determine which ones operate and how they differ depending on the symmetric and asymmetric reconnection configurations observed in the magnetotail and at the magnetopause, respectively. We present a comparison between the results of kinetic simulations obtained for typical magnetotail and the magnetopause configurations, using for each of them both analytical equilibria and results of global MHD simulations to initialize the iPIC3D simulations. By selecting what drivers (e.g. shear/no shear) are present, we can identify what instabilities develop and determine their effects on the progression of reconnection in the magnetotail and at the magnetopause. We focus especially on the role of drift waves and whistler instabilities, and discuss our results by comparing them with MMS observations.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

PubMed

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Assessment of CFD Estimation of Aerodynamic Characteristics of Basic Reusable Rocket Configurations

NASA Astrophysics Data System (ADS)

Fujimoto, Keiichiro; Fujii, Kozo

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

Validation of High-Speed Turbulent Boundary Layer and Shock-Boundary Layer Interaction Computations with the OVERFLOW Code

NASA Technical Reports Server (NTRS)

Oliver, A. B.; Lillard, R. P.; Blaisdell, G. A.; Lyrintizis, A. S.

2006-01-01

The capability of the OVERFLOW code to accurately compute high-speed turbulent boundary layers and turbulent shock-boundary layer interactions is being evaluated. Configurations being investigated include a Mach 2.87 flat plate to compare experimental velocity profiles and boundary layer growth, a Mach 6 flat plate to compare experimental surface heat transfer,a direct numerical simulation (DNS) at Mach 2.25 for turbulent quantities, and several Mach 3 compression ramps to compare computations of shock-boundary layer interactions to experimental laser doppler velocimetry (LDV) data and hot-wire data. The present paper describes outlines the study and presents preliminary results for two of the flat plate cases and two small-angle compression corner test cases.

Influences of 3D PET scanner components on increased scatter evaluated by a Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Hirano, Yoshiyuki; Koshino, Kazuhiro; Iida, Hidehiro

2017-05-01

Monte Carlo simulation is widely applied to evaluate the performance of three-dimensional positron emission tomography (3D-PET). For accurate scatter simulations, all components that generate scatter need to be taken into account. The aim of this work was to identify the components that influence scatter. The simulated geometries of a PET scanner were: a precisely reproduced configuration including all of the components; a configuration with the bed, the tunnel and shields; a configuration with the bed and shields; and the simplest geometry with only the bed. We measured and simulated the scatter fraction using two different set-ups: (1) as prescribed by NEMA-NU 2007 and (2) a similar set-up but with a shorter line source, so that all activity was contained only inside the field-of-view (FOV), in order to reduce influences of components outside the FOV. The scatter fractions for the two experimental set-ups were, respectively, 45% and 38%. Regarding the geometrical configurations, the former two configurations gave simulation results in good agreement with the experimental results, but simulation results of the simplest geometry were significantly different at the edge of the FOV. From the simulation of the precise configuration, the object (scatter phantom) was the source of more than 90% of the scatter. This was also confirmed by visualization of photon trajectories. Then, the bed and the tunnel were mainly the sources of the rest of the scatter. From the simulation results, we concluded that the precise construction was not needed; the shields, the tunnel, the bed and the object were sufficient for accurate scatter simulations.

Architectural Large Constructed Environment. Modeling and Interaction Using Dynamic Simulations

NASA Astrophysics Data System (ADS)

Fiamma, P.

2011-09-01

How to use for the architectural design, the simulation coming from a large size data model? The topic is related to the phase coming usually after the acquisition of the data, during the construction of the model and especially after, when designers must have an interaction with the simulation, in order to develop and verify their idea. In the case of study, the concept of interaction includes the concept of real time "flows". The work develops contents and results that can be part of the large debate about the current connection between "architecture" and "movement". The focus of the work, is to realize a collaborative and participative virtual environment on which different specialist actors, client and final users can share knowledge, targets and constraints to better gain the aimed result. The goal is to have used a dynamic micro simulation digital resource that allows all the actors to explore the model in powerful and realistic way and to have a new type of interaction in a complex architectural scenario. On the one hand, the work represents a base of knowledge that can be implemented more and more; on the other hand the work represents a dealt to understand the large constructed architecture simulation as a way of life, a way of being in time and space. The architectural design before, and the architectural fact after, both happen in a sort of "Spatial Analysis System". The way is open to offer to this "system", knowledge and theories, that can support architectural design work for every application and scale. We think that the presented work represents a dealt to understand the large constructed architecture simulation as a way of life, a way of being in time and space. Architecture like a spatial configuration, that can be reconfigurable too through designing.

Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

PubMed

Mathioudakis, I G; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N

2016-09-28

The interaction energetics, molecular packing, entanglement network properties, segmental dynamics, and elastic constants of atactic polystyrene-amorphous silica nanocomposites in the molten and the glassy state are studied via molecular simulations using two interconnected levels of representation: (a) a coarse-grained one, wherein each polystyrene repeat unit is mapped onto a single "superatom" and the silica nanoparticle is viewed as a solid sphere. Equilibration at all length scales at this level is achieved via connectivity-altering Monte Carlo simulations. (b) A united-atom (UA) level, wherein the polymer chains are represented in terms of a united-atom forcefield and the silica nanoparticle is represented in terms of a simplified, fully atomistic model. Initial configurations for UA molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analysing microcanonical UA MD trajectories, the polymer density profile is studied and the polymer is found to exhibit layering in the vicinity of the nanoparticle surface. An estimate of the enthalpy of mixing between polymer and nanoparticles, derived from the UA simulations, compares favourably against available experimental values. The dynamical behaviour of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation and dihedral angle time autocorrelation functions. At low concentration in the molten polymer matrix, silica nanoparticles are found to cause a slight deceleration of the segmental dynamics close to their surface compared to the bulk polymer. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm, yielding a slightly lower density of entanglements in the filled than in the neat systems. UA melt configurations are glassified by MD cooling. The elastic moduli of the resulting glassy nanocomposites are computed through an analysis of strain fluctuations in the undeformed state and through explicit mechanical deformation by MD, showing a stiffening of the polymer in the presence of nanoparticles. UA simulation results for the elastic constants are compared to continuum micromechanical calculations invoked in homogenization models of the overall mechanical behaviour of heterogeneous materials. They can be interpreted in terms of the presence of an "interphase" of approximate thickness 2 nm around the nanoparticles, with elastic constants intermediate between those of the filler and the matrix.

Simulating land-atmosphere feedbacks and response to widespread forest disturbance: The role of lower boundary configuration and dynamic water table in meteorological modeling

NASA Astrophysics Data System (ADS)

Forrester, M.; Maxwell, R. M.; Bearup, L. A.; Gochis, D.

2017-12-01

Numerical meteorological models are frequently used to diagnose land-atmosphere interactions and predict large-scale response to extreme or hazardous events, including widespread land disturbance or perturbations to near-surface moisture. However, few atmospheric modeling platforms consider the impact that dynamic groundwater storage, specifically 3D subsurface flow, has on land-atmosphere interactions. In this study, we use the Weather Research and Forecasting (WRF) mesoscale meteorological model to identify ecohydrologic and land-atmosphere feedbacks to disturbance by the mountain pine beetle (MPB) over the Colorado Headwaters region. Disturbance simulations are applied to WRF with various lower boundary configurations: Including default Noah land surface model soil moisture representation; a version of WRF coupled to ParFlow (PF), an integrated groundwater-surface water model that resolves variably saturated flow in the subsurface; and WRF coupled to PF in a static water table version, simulating only vertical and no lateral subsurface flow. Our results agree with previous literature showing MPB-induced reductions in canopy transpiration in all lower boundary scenarios, as well as energy repartitioning, higher water tables, and higher planetary boundary layer over infested regions. Simulations show that expanding from local to watershed scale results in significant damping of MPB signal as unforested and unimpacted regions are added; and, while deforestation appears to have secondary feedbacks to planetary boundary layer and convection, these slight perturbations to cumulative summer precipitation are insignificant in the context of ensemble methodologies. Notably, the results suggest that groundwater representation in atmospheric modeling affects the response intensity of a land disturbance event. In the WRF-PF case, energy and atmospheric processes are more sensitive to disturbance in regions with higher water tables. Also, when dynamic subsurface hydrology is removed, WRF simulates a greater response to MPB at the land-atmosphere interface, including greater changes to daytime skin temperature, Bowen ratio and near-surface humidity. These findings highlight lower boundary representations in computational meteorology and numerical land-atmosphere modeling.

Applications and requirements for real-time simulators in ground-test facilities

NASA Technical Reports Server (NTRS)

Arpasi, Dale J.; Blech, Richard A.

1986-01-01

This report relates simulator functions and capabilities to the operation of ground test facilities, in general. The potential benefits of having a simulator are described to aid in the selection of desired applications for a specific facility. Configuration options for integrating a simulator into the facility control system are discussed, and a logical approach to configuration selection based on desired applications is presented. The functional and data path requirements to support selected applications and configurations are defined. Finally, practical considerations for implementation (i.e., available hardware and costs) are discussed.

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

Omelchenko, Yuri A.

Global interactions of energetic ions with magnetoplasmas and neutral gases lie at the core of many space and laboratory plasma phenomena ranging from solar wind entry into and transport within planetary magnetospheres and exospheres to fast-ion driven instabilities in fusion devices to astrophysics-in-lab experiments. The ability of computational models to properly account for physical effects that underlie such interactions, namely ion kinetic, ion cyclotron, Hall, collisional and ionization processes is important for the success and planning of experimental research in plasma physics. Understanding the physics of energetic ions, in particular their nonlinear resonance interactions with Alfvén waves, is central tomore » improving the heating performance of magnetically confined plasmas for future energy generation. Fluid models are not adequate for high-beta plasmas as they cannot fully capture ion kinetic and cyclotron physics (e.g., ion behavior in the presence of magnetic nulls, shock structures, plasma interpenetration, etc.). Recent results from global reconnection simulations show that even in a MHD-like regime there may be significant differences between kinetic and MHD simulations. Therefore, kinetic modeling becomes essential for meeting modern day challenges in plasma physics. The hybrid approximation is an intermediate approximation between the fluid and fully kinetic approximations. It eliminates light waves, removes the electron inertial temporal and spatial scales from the problem and enables full-orbit ion kinetics. As a result, hybrid codes have become effective tools for exploring ion-scale driven phenomena associated with ion beams, shocks, reconnection and turbulence that control the large-scale behavior of laboratory and space magnetoplasmas. A number of numerical issues, however, make three-dimensional (3D) large-scale hybrid simulations of inhomogeneous magnetized plasmas prohibitively expensive or even impossible. To resolve these difficulties we have developed a novel Event-driven Multiscale Asynchronous Parallel Simulation (EMAPS) technology that replaces time stepping with self-adaptive update events. Local calculations are carried out only on an “as needed basis”. EMAPS (i) guarantees accurate and stable processing of physical variables in time accurate simulations, and (ii) eliminates unnecessary computation. Applying EMAPS to the hybrid model has resulted in the development of a unique parallel code, dimension-independent (compile-time-configurable) HYPERS (Hybrid Parallel Event-Resolved Simulator) that scales to hundreds of thousands of parallel processors. HYPERS advances electromagnetic fields and particles asynchronously on time scales determined by local physical laws and mesh properties. To achieve high computational accuracy in complex device geometries, HYPERS employs high-fidelity Cartesian grids with masked conductive cells. The HYPERS model includes multiple ion species, energy and momentum conserving ion-ion collisions, and provides a number of approximations for plasma resistivity and vacuum regions. Both local and periodic boundary conditions are allowed. The HYPERS solver preserves zero divergence of magnetic field. The project has demonstrated HYPERS capabilities on a number of applications of interest to fusion and astrophysical plasma physics applications listed below. 1. Theta-pinch formation of FRCs The formation, spontaneous spin-up, and stability of theta-pinch formed field-reversed configurations have been studied self-consistently in 3D. The end-to-end hybrid simulations reveal poloidal profiles of implosion-driven fast toroidal plasma rotation and demonstrate three discharge regimes as a function of experimental parameters: the decaying stable configuration, the tilt unstable configuration, and the nonlinear evolution of a fast growing tearing mode. 2. FRC collisions with magnetic mirrors Interactions of fast plasma streams and objects with magnetic obstacles (dipoles, mirrors, etc) lie at the core of many space and laboratory plasma phenomena ranging from magnetoshells and solar wind interactions with planetary magnetospheres to compact fusion plasmas. HYPERS simulations are compared with data from the MSX experiment (LANL) that focuses on the physics of magnetized collisionless shocks through the acceleration and subsequent stagnation of FRC plasmoids against a strong magnetic mirrors and flux-conserving boundaries. 3. Exploding magnetoplasmas Results from hybrid simulations of two experiments at the LAPD and Nevada Terawatt Facility are discussed where short-pulse lasers are used to ablate solid targets to produce plasmas that expand across external magnetic fields. The first simulation recreates flutelike density striations observed at the leading edge of a carbon plasma and predicts an early destruction of the magnetic cavity in agreement with experimental evidence. In the second simulation a polyethylene target is ablated into a mixture of protons and carbon ions. A mechanism is demonstrated that allows protons to penetrate the magnetic field in the form of a collimated flow. The results are compared to experimental data and single-fluid MHD simulations. The EMAPS framework has the potential for wide application in many other engineering and scientific fields, such as climate models, biological systems, electronic devices, seismic events, oil reservation simulators that all involve advancing solutions of partial differential equations in time where the rate of activity can be adapted widely over the spatial domain depending on locally space/time phenomena (“events”).« less

Formation of collisionless shocks in magnetized plasma interaction with kinetic-scale obstacles

DOE PAGES

Cruz, F.; Alves, E. P.; Bamford, R. A.; ...

2017-02-06

We investigate the formation of collisionless magnetized shocks triggered by the interaction between magnetized plasma flows and miniature-sized (order of plasma kinetic-scales) magnetic obstacles resorting to massively parallel, full particle-in-cell simulations, including the electron kinetics. The critical obstacle size to generate a compressed plasma region ahead of these objects is determined by independently varying the magnitude of the dipolar magnetic moment and the plasma magnetization. Here we find that the effective size of the obstacle depends on the relative orientation between the dipolar and plasma internal magnetic fields, and we show that this may be critical to form a shockmore » in small-scale structures. We also study the microphysics of the magnetopause in different magnetic field configurations in 2D and compare the results with full 3D simulations. Finally, we evaluate the parameter range where such miniature magnetized shocks can be explored in laboratory experiments.« less

KONFIG and REKONFIG: Two interactive preprocessing to the Navy/NASA Engine Program (NNEP)

NASA Technical Reports Server (NTRS)

Fishbach, L. H.

1981-01-01

The NNEP is a computer program that is currently being used to simulate the thermodynamic cycle performance of almost all types of turbine engines by many government, industry, and university personnel. The NNEP uses arrays of input data to set up the engine simulation and component matching method as well as to describe the characteristics of the components. A preprocessing program (KONFIG) is described in which the user at a terminal on a time shared computer can interactively prepare the arrays of data required. It is intended to make it easier for the occasional or new user to operate NNEP. Another preprocessing program (REKONFIG) in which the user can modify the component specifications of a previously configured NNEP dataset is also described. It is intended to aid in preparing data for parametric studies and/or studies of similar engines such a mixed flow turbofans, turboshafts, etc.

Folding and stability of helical bundle proteins from coarse-grained models.

PubMed

Kapoor, Abhijeet; Travesset, Alex

2013-07-01

We develop a coarse-grained model where solvent is considered implicitly, electrostatics are included as short-range interactions, and side-chains are coarse-grained to a single bead. The model depends on three main parameters: hydrophobic, electrostatic, and side-chain hydrogen bond strength. The parameters are determined by considering three level of approximations and characterizing the folding for three selected proteins (training set). Nine additional proteins (containing up to 126 residues) as well as mutated versions (test set) are folded with the given parameters. In all folding simulations, the initial state is a random coil configuration. Besides the native state, some proteins fold into an additional state differing in the topology (structure of the helical bundle). We discuss the stability of the native states, and compare the dynamics of our model to all atom molecular dynamics simulations as well as some general properties on the interactions governing folding dynamics. Copyright © 2013 Wiley Periodicals, Inc.

Comparison of junctionless and inversion-mode p-type metal-oxide-semiconductor field-effect transistors in presence of hole-phonon interactions

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

Dib, E., E-mail: elias.dib@for.unipi.it; Carrillo-Nuñez, H.; Cavassilas, N.

Junctionless transistors are being considered as one of the alternatives to conventional metal-oxide field-effect transistors. In this work, it is then presented a simulation study of silicon double-gated p-type junctionless transistors compared with its inversion-mode counterpart. The quantum transport problem is solved within the non-equilibrium Green's function formalism, whereas hole-phonon interactions are tackled by means of the self-consistent Born approximation. Our findings show that junctionless transistors should perform as good as a conventional transistor only for ultra-thin channels, with the disadvantage of requiring higher supply voltages in thicker channel configurations.

The vTAS suite: A simulator for classical and multiplexed three-axis neutron spectrometers

NASA Astrophysics Data System (ADS)

Boehm, M.; Filhol, A.; Raoul, Y.; Kulda, J.; Schmidt, W.; Schmalzl, K.; Farhi, E.

2013-01-01

The vTAS suite provides graphical assistance to prepare and perform inelastic neutron scattering experiments on a TAS instrument, including latest multiplexed instrumental configurations, such as FlatCone, IMPS and UFO. The interactive display allows for flexible translation between instrument positions in real space and neutron scattering conditions represented in reciprocal space. It is a platform independent public domain software tool, available for download from the website of the Institut Laue Langevin (ILL).

Significance of aerosol radiative effect in energy balance control on global precipitation change

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

Suzuki, Kentaroh; Stephens, Graeme L.; Golaz, Jean-Christophe

Historical changes of global precipitation in the 20th century simulated by a climate model are investigated. The results simulated with alternate configurations of cloud microphysics are analyzed in the context of energy balance controls on global precipitation, where the latent heat changes associated with the precipitation change is nearly balanced with changes to atmospheric radiative cooling. The atmospheric radiative cooling is dominated by its clear-sky component, which is found to correlate with changes to both column water vapor and aerosol optical depth (AOD). The water vapor-dependent component of the clear-sky radiative cooling is then found to scale with global temperaturemore » change through the Clausius–Clapeyron relationship. This component results in a tendency of global precipitation increase with increasing temperature at a rate of approximately 2%K -1. Another component of the clear-sky radiative cooling, which is well correlated with changes to AOD, is also found to vary in magnitude among different scenarios with alternate configurations of cloud microphysics that controls the precipitation efficiency, a major factor influencing the aerosol scavenging process that can lead to different aerosol loadings. These results propose how different characteristics of cloud microphysics can cause different aerosol loadings that in turn perturb global energy balance to significantly change global precipitation. This implies a possible coupling of aerosol–cloud interaction with aerosol–radiation interaction in the context of global energy balance.« less

Significance of aerosol radiative effect in energy balance control on global precipitation change

DOE PAGES

Suzuki, Kentaroh; Stephens, Graeme L.; Golaz, Jean-Christophe

2017-10-17

Historical changes of global precipitation in the 20th century simulated by a climate model are investigated. The results simulated with alternate configurations of cloud microphysics are analyzed in the context of energy balance controls on global precipitation, where the latent heat changes associated with the precipitation change is nearly balanced with changes to atmospheric radiative cooling. The atmospheric radiative cooling is dominated by its clear-sky component, which is found to correlate with changes to both column water vapor and aerosol optical depth (AOD). The water vapor-dependent component of the clear-sky radiative cooling is then found to scale with global temperaturemore » change through the Clausius–Clapeyron relationship. This component results in a tendency of global precipitation increase with increasing temperature at a rate of approximately 2%K -1. Another component of the clear-sky radiative cooling, which is well correlated with changes to AOD, is also found to vary in magnitude among different scenarios with alternate configurations of cloud microphysics that controls the precipitation efficiency, a major factor influencing the aerosol scavenging process that can lead to different aerosol loadings. These results propose how different characteristics of cloud microphysics can cause different aerosol loadings that in turn perturb global energy balance to significantly change global precipitation. This implies a possible coupling of aerosol–cloud interaction with aerosol–radiation interaction in the context of global energy balance.« less

Cross-scale transport processes in the three-dimensional Kelvin-Helmholtz instability

NASA Astrophysics Data System (ADS)

Delamere, P. A.; Burkholder, B. L.; Ma, X.; Nykyri, K.

2017-12-01

The Kelvin-Helmholtz (KH) instability is a crucial aspect of the solar wind interaction with the giant magnetospheres. Rapid internal rotation of the magnetodisc produces conditions favorable for the growth of KH vortices along much of the equatorial magnetopause boundary. Pronounced dawn/dusk asymmetries at Jupiter and Saturn indicate a robust interaction with the solar wind. Using three-dimensional hybrid simulations we investigate the transport processes associated with the flow shear-driven KH instability. Of particular importance is small-scale and intermittent reconnection generated by the twisting of the magnetic field into configurations with antiparallel components. In three-dimensions strong guide field reconnection can occur even for initially parallel magnetic field configurations. Often the twisting motion leads to pairs of reconnection sites that can operate asynchronously, generating intermittent open flux and Maxwell stresses at the magnetopause boundary. We quantify the generation of open flux using field line tracing methods, determine the Reynolds and Maxwell stresses, and evaluate the mass transport as functions of magnetic shear, velocity shear, electron pressure and plasma beta. These results are compared with magnetohydrodynamic simulations (Ma et al., 2017). In addition, we present preliminary results for the role of cross-scale coupling processes, from fluid to ion scales. In particular, we characterize small-scale waves and the their role in mixing, diffusing and heating plasma at the magnetopause boundary.

A high-resolution large-eddy simulation of turbulent flow within and above urban-like canopies

NASA Astrophysics Data System (ADS)

Maché, M.; Calmet, I.; Sini, J.-F.

2009-09-01

The urban microclimate is a result of the interactions between regional climatology, morphology of urban fabric and thermo-radiative and hydric properties of the materials constituting the urban surfaces. Modern urban planning tries to compact cities for avoiding spreading of the town area in order to reduce the need of transports. The climatic effects of this politic are not well known yet. This work is the first step of a study whose main purpose is to propose an urban planning politic which considers the urban heat island within the context of the climate change. Therefore it aims to understand the effects of building configuration on the momentum, heat and humidity turbulent transfers. Urban structures are quite heterogeneous and complex. To analyse the interactions between urban canopies and the atmosphere, the resolution has to be high enough that mean flow characteristics between the buildings can be observed as well as turbulent structures that develop above roof level. For that purpose, the Large-Eddy Simulation atmospheric model ARPS (Advanced Regional Prediction System) is employed. The subgrid scales are modelled by means of the resolution of an equation for the subgrid-scale turbulent kinetic energy. The version used is this study is based on the developments of Dupont & Brunet (2008) who introduced a drag force approach to simulate the influence of the vegetal covers on the low atmosphere. The application of this model on urban canopies requires adjusting the drag coefficient (Cd) in function of the frontal density (Af) and of the building arrangement. Its dependency on configuration (staggered or aligned arrays) and on frontal density is investigated. In order to put in light the main characteristics of the flow field and to validate the model in urban configurations, the turbulent flow above arrays of obstacles is investigated here for different arrangements and packing densities. The grid spacing is set to a few tens of meters in both horizontal directions and one meter in vertical direction, within the canopy. Above the canopy, grids are stretched vertically to reach four meters in average. The surface density Af is calculated in function of the geometry of the obstacles present in a grid cell. The effect of Cd values on the turbulent statistics is compared with results from wind tunnel experiments or building resolving simulations. The ability of the model to reproduce the major turbulent organized structures above the canopy and the influence of the building configuration is also studied, in terms of intensity, size and orientation of the structures. Further research will be done to investigate the effect of configuration of buildings with more complex geometries, like variable building height, on turbulent flow characteristics. To understand the climatologic features of a real city this approach will be completed by the introduction of a parametrization for heat and humidity exchanges inside the canopy.

Perpetual factors involved in performance of air traffic controllers using a microwave landing system

NASA Technical Reports Server (NTRS)

Gershzohn, G.

1978-01-01

The task involved the control of two simulated aircraft targets per trial, in a 37.0 -km radius terminal area, by means of conventional radar vectoring and/or speed control. The goal was to insure that the two targets crossed the Missed Approach Point (MAP) at the runway threshold exactly 60 sec apart. The effects on controller performance of the MLS configuration under wind and no-wind conditions were examined. The data for mean separation time between targets at the MAP and the range about that mean were analyzed by appropriate analyses of variance. Significant effects were found for mean separation times as a result of the configuration of the MLS and for interaction between the configuration and wind conditions. The analysis of variance for range indicated significantly poorer performance under the wind condition. These findings are believed to be a result of certain perceptual factors involved in radar air traffic control (ATC) using the MLS with separation of targets in time.

Analysis of a high speed civil transport configuration at subsonic flow conditions using a Navier-Stokes solver

NASA Technical Reports Server (NTRS)

Lessard, Victor R.

1993-01-01

Computations of three dimensional vortical flows over a generic High Speed Civil Transport (HSCT) configuration with an aspect ratio of 3.04 are performed using a thin-layer Navier-Stokes solver. The HSCT cruise configuration is modeled without leading or trailing edge flap deflections and without engine nacelles. The flow conditions, which correspond to tests done in the NASA Langley 8-Foot Transonic Pressure Tunnel (TPT), are a subsonic Mach number of 0.3 and Reynolds number of 4.4 million for a range-of-attack (-.23 deg to 17.78 deg). The effects of the farfield boundary location with respect to the body are investigated. The boundary layer is assumed turbulent and simulated using an algebraic turbulence model. The key features of the vortices and their interactions are captured. Grid distribution in the vortex regions is critical for predicting the correct induced lift. Computed forces and surface pressures compare reasonably well with the experimental TPT data.

Initial conditions and modeling for simulations of shock driven turbulent material mixing

DOE PAGES

Grinstein, Fernando F.

2016-11-17

Here, we focus on the simulation of shock-driven material mixing driven by flow instabilities and initial conditions (IC). Beyond complex multi-scale resolution issues of shocks and variable density turbulence, me must address the equally difficult problem of predicting flow transition promoted by energy deposited at the material interfacial layer during the shock interface interactions. Transition involves unsteady large-scale coherent-structure dynamics capturable by a large eddy simulation (LES) strategy, but not by an unsteady Reynolds-Averaged Navier–Stokes (URANS) approach based on developed equilibrium turbulence assumptions and single-point-closure modeling. On the engineering end of computations, such URANS with reduced 1D/2D dimensionality and coarsermore » grids, tend to be preferred for faster turnaround in full-scale configurations.« less

FastSim: A Fast Simulation for the SuperB Detector

NASA Astrophysics Data System (ADS)

Andreassen, R.; Arnaud, N.; Brown, D. N.; Burmistrov, L.; Carlson, J.; Cheng, C.-h.; Di Simone, A.; Gaponenko, I.; Manoni, E.; Perez, A.; Rama, M.; Roberts, D.; Rotondo, M.; Simi, G.; Sokoloff, M.; Suzuki, A.; Walsh, J.

2011-12-01

We have developed a parameterized (fast) simulation for detector optimization and physics reach studies of the proposed SuperB Flavor Factory in Italy. Detector components are modeled as thin sections of planes, cylinders, disks or cones. Particle-material interactions are modeled using simplified cross-sections and formulas. Active detectors are modeled using parameterized response functions. Geometry and response parameters are configured using xml files with a custom-designed schema. Reconstruction algorithms adapted from BaBar are used to build tracks and clusters. Multiple sources of background signals can be merged with primary signals. Pattern recognition errors are modeled statistically by randomly misassigning nearby tracking hits. Standard BaBar analysis tuples are used as an event output. Hadronic B meson pair events can be simulated at roughly 10Hz.

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.

PubMed

Schie, Marcel; Marchewka, Astrid; Müller, Thomas; De Souza, Roger A; Waser, Rainer

2012-12-05

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Validation and Simulation of Ares I Scale Model Acoustic Test - 3 - Modeling and Evaluating the Effect of Rainbird Water Deluge Inclusion

NASA Technical Reports Server (NTRS)

Strutzenberg, Louise L.; Putman, Gabriel C.

2011-01-01

The Ares I Scale Model Acoustics Test (ASMAT) is a series of live-fire tests of scaled rocket motors meant to simulate the conditions of the Ares I launch configuration. These tests have provided a well documented set of high fidelity measurements useful for validation including data taken over a range of test conditions and containing phenomena like Ignition Over-Pressure and water suppression of acoustics. Building on dry simulations of the ASMAT tests with the vehicle at 5 ft. elevation (100 ft. real vehicle elevation), wet simulations of the ASMAT test setup have been performed using the Loci/CHEM computational fluid dynamics software to explore the effect of rainbird water suppression inclusion on the launch platform deck. Two-phase water simulation has been performed using an energy and mass coupled lagrangian particle system module where liquid phase emissions are segregated into clouds of virtual particles and gas phase mass transfer is accomplished through simple Weber number controlled breakup and boiling models. Comparisons have been performed to the dry 5 ft. elevation cases, using configurations with and without launch mounts. These cases have been used to explore the interaction between rainbird spray patterns and launch mount geometry and evaluate the acoustic sound pressure level knockdown achieved through above-deck rainbird deluge inclusion. This comparison has been anchored with validation from live-fire test data which showed a reduction in rainbird effectiveness with the presence of a launch mount.

MAGNETIC NULL POINTS IN KINETIC SIMULATIONS OF SPACE PLASMAS

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

Olshevsky, Vyacheslav; Innocenti, Maria Elena; Cazzola, Emanuele

2016-03-01

We present a systematic attempt to study magnetic null points and the associated magnetic energy conversion in kinetic particle-in-cell simulations of various plasma configurations. We address three-dimensional simulations performed with the semi-implicit kinetic electromagnetic code iPic3D in different setups: variations of a Harris current sheet, dipolar and quadrupolar magnetospheres interacting with the solar wind, and a relaxing turbulent configuration with multiple null points. Spiral nulls are more likely created in space plasmas: in all our simulations except lunar magnetic anomaly (LMA) and quadrupolar mini-magnetosphere the number of spiral nulls prevails over the number of radial nulls by a factor of 3–9.more » We show that often magnetic nulls do not indicate the regions of intensive energy dissipation. Energy dissipation events caused by topological bifurcations at radial nulls are rather rare and short-lived. The so-called X-lines formed by the radial nulls in the Harris current sheet and LMA simulations are rather stable and do not exhibit any energy dissipation. Energy dissipation is more powerful in the vicinity of spiral nulls enclosed by magnetic flux ropes with strong currents at their axes (their cross sections resemble 2D magnetic islands). These null lines reminiscent of Z-pinches efficiently dissipate magnetic energy due to secondary instabilities such as the two-stream or kinking instability, accompanied by changes in magnetic topology. Current enhancements accompanied by spiral nulls may signal magnetic energy conversion sites in the observational data.« less

Noise of a simulated installed model counterrotation propeller at angle-of-attack and takeoff/approach conditions

NASA Technical Reports Server (NTRS)

Woodward, Richard P.

1990-01-01

Two modern high-speed advanced counterrotation propellers, F7/A7 and F7/A3 were tested in the NASA Lewis Research Center's 9- by 15-Foot Anechoic Wind Tunnel at simulated takeoff/approach conditions of 0.2 Mach. Both rotors were of similar diameter on the F7/A7 propeller, while the aft diameter of the F7/A3 propeller was 85 percent of the forward propeller to reduce tip vortex-aft rotor interaction. The two propellers were designed for similar performance. The propellers were tested in both the baseline configuration and installed configuration consisting of a simulated upstream nacelle support pylon and fuselage section. Acoustic measurements were made with a polar microphone probe which recorded sideline directivities at various azimuthal locations. Aerodynamic measurements were also made to establish propeller operating conditions. The propellers were run at initial blade setting angles adjusted to achieve equal forward/aft torque ratios at angle of attack with the pylon and fuselage simulation in place. Data are presented for propeller operation at 80 and 90 percent of design speed (the forward rotor design tip speed was 238 m/sec (780 ft/sec). Both propellers were tested at the maximum rotor-rotor spacing of 14.99 cm (5.90 in.) based on the pitch change axis separation.

Analysis of Coupled Seals, Secondary and Powerstream Flow Fields in Aircraft and Aerospace Turbomachines

NASA Technical Reports Server (NTRS)

Athavale, M. M.; Ho, Y. H.; Prezekwas, A. J.

2005-01-01

Higher power, high efficiency gas turbine engines require optimization of the seals and secondary flow systems as well as their impact on the powerstream. This work focuses on two aspects: 1. To apply the present day CFD tools (SCISEAL) to different real-life secondary flow applications from different original equipment manufacturers (OEM s) to provide feedback data and 2. Develop a computational methodology for coupled time-accurate simulation of the powerstream and secondary flow with emphasis on the interaction between the disk-cavity and rim seals flows with the powerstream (SCISEAL-MS-TURBO). One OEM simulation was of the Allison Engine Company T-56 turbine drum cavities including conjugate heat transfer with good agreement with data and provided design feedback information. Another was the GE aspirating seal where the 3-D CFD simulations played a major role in analysis and modification of that seal configuration. The second major objective, development of a coupled flow simulation capability was achieved by using two codes MS-TURBO for the powerstream and SCISEAL for the secondary flows with an interface coupling algorithm. The coupled code was tested against data from three differed configurations: 1. bladeless-rotor-stator-cavity turbine test rig, 2. UTRC high pressure turbine test rig, and, 3. the NASA Low-Speed-Air Compressor rig (LSAC) with results and limitations discussed herein.

Simulated orbits of heavy planetary ions at Mars for different IMF configurations

NASA Astrophysics Data System (ADS)

Curry, Shannon; Luhmann, Janet; Livi, Roberto; Hara, Takuya; Dong, Chuanfei; Ma, Yingjuan; McFadden, James; Bougher, Stephen

2014-11-01

We present simulated detections of O+, O2+ and CO2+ ions at Mars along a virtual orbit in the Mars space environment. Planetary pick-up ions are formed through the direct interaction of the solar wind with the neutral upper atmosphere, causing the newly created ions to be picked up and accelerated by the background convective electric field. Because previous missions such as Mars Global Surveyor (MGS) and Mars Express (MEX) have not been able to measure the interplanetary magnetic field (IMF) components simultaneously with plasma measurements, the response of heavy planetary pick-up ions to changes in the IMF has not been well characterized. Using a steady-state multi-species MHD model to provide the background electric and magnetic fields, the Mars Test Particle (MTP) simulation can trace each of these particles along field lines in near-Mars space and construct virtual ion detections from a spacecraft orbit. Specifically, we will present energy-time spectrograms and velocity space distributions (VSDs) for a selection of orbits during different IMF configurations and solar cycle conditions. These simulated orbits have broader implications for how to measure ion escape. Using individual particle traces, the origin and trajectories of different ion populations can be analyzed in order to assess how and where they contribute to the total atmospheric escape rate, which is a major objective of the upcoming MAVEN mission.

The X-IFU end-to-end simulations performed for the TES array optimization exercise

NASA Astrophysics Data System (ADS)

Peille, Philippe; Wilms, J.; Brand, T.; Cobo, B.; Ceballos, M. T.; Dauser, T.; Smith, S. J.; Barret, D.; den Herder, J. W.; Piro, L.; Barcons, X.; Pointecouteau, E.; Bandler, S.; den Hartog, R.; de Plaa, J.

2015-09-01

The focal plane assembly of the Athena X-ray Integral Field Unit (X-IFU) includes as the baseline an array of ~4000 single size calorimeters based on Transition Edge Sensors (TES). Other sensor array configurations could however be considered, combining TES of different properties (e.g. size). In attempting to improve the X-IFU performance in terms of field of view, count rate performance, and even spectral resolution, two alternative TES array configurations to the baseline have been simulated, each combining a small and a large pixel array. With the X-IFU end-to-end simulator, a sub-sample of the Athena core science goals, selected by the X-IFU science team as potentially driving the optimal TES array configuration, has been simulated for the results to be scientifically assessed and compared. In this contribution, we will describe the simulation set-up for the various array configurations, and highlight some of the results of the test cases simulated.

The Application of SNiPER to the JUNO Simulation

NASA Astrophysics Data System (ADS)

Lin, Tao; Zou, Jiaheng; Li, Weidong; Deng, Ziyan; Fang, Xiao; Cao, Guofu; Huang, Xingtao; You, Zhengyun; JUNO Collaboration

2017-10-01

The JUNO (Jiangmen Underground Neutrino Observatory) is a multipurpose neutrino experiment which is designed to determine neutrino mass hierarchy and precisely measure oscillation parameters. As one of the important systems, the JUNO offline software is being developed using the SNiPER software. In this proceeding, we focus on the requirements of JUNO simulation and present the working solution based on the SNiPER. The JUNO simulation framework is in charge of managing event data, detector geometries and materials, physics processes, simulation truth information etc. It glues physics generator, detector simulation and electronics simulation modules together to achieve a full simulation chain. In the implementation of the framework, many attractive characteristics of the SNiPER have been used, such as dynamic loading, flexible flow control, multiple event management and Python binding. Furthermore, additional efforts have been made to make both detector and electronics simulation flexible enough to accommodate and optimize different detector designs. For the Geant4-based detector simulation, each sub-detector component is implemented as a SNiPER tool which is a dynamically loadable and configurable plugin. So it is possible to select the detector configuration at runtime. The framework provides the event loop to drive the detector simulation and interacts with the Geant4 which is implemented as a passive service. All levels of user actions are wrapped into different customizable tools, so that user functions can be easily extended by just adding new tools. The electronics simulation has been implemented by following an event driven scheme. The SNiPER task component is used to simulate data processing steps in the electronics modules. The electronics and trigger are synchronized by triggered events containing possible physics signals. The JUNO simulation software has been released and is being used by the JUNO collaboration to do detector design optimization, event reconstruction algorithm development and physics sensitivity studies.

Atomistic Picture for the Folding Pathway of a Hybrid-1 Type Human Telomeric DNA G-quadruplex

PubMed Central

Bian, Yunqiang; Tan, Cheng; Wang, Jun; Sheng, Yuebiao; Zhang, Jian; Wang, Wei

2014-01-01

In this work we studied the folding process of the hybrid-1 type human telomeric DNA G-quadruplex with solvent and ions explicitly modeled. Enabled by the powerful bias-exchange metadynamics and large-scale conventional molecular dynamic simulations, the free energy landscape of this G-DNA was obtained for the first time and four folding intermediates were identified, including a triplex and a basically formed quadruplex. The simulations also provided atomistic pictures for the structures and cation binding patterns of the intermediates. The results showed that the structure formation and cation binding are cooperative and mutually supporting each other. The syn/anti reorientation dynamics of the intermediates was also investigated. It was found that the nucleotides usually take correct syn/anti configurations when they form native and stable hydrogen bonds with the others, while fluctuating between two configurations when they do not. Misfolded intermediates with wrong syn/anti configurations were observed in the early intermediates but not in the later ones. Based on the simulations, we also discussed the roles of the non-native interactions. Besides, the formation process of the parallel conformation in the first two G-repeats and the associated reversal loop were studied. Based on the above results, we proposed a folding pathway for the hybrid-1 type G-quadruplex with atomistic details, which is new and more complete compared with previous ones. The knowledge gained for this type of G-DNA may provide a general insight for the folding of the other G-quadruplexes. PMID:24722458

Object-oriented approach for gas turbine engine simulation

NASA Technical Reports Server (NTRS)

Curlett, Brian P.; Felder, James L.

1995-01-01

An object-oriented gas turbine engine simulation program was developed. This program is a prototype for a more complete, commercial grade engine performance program now being proposed as part of the Numerical Propulsion System Simulator (NPSS). This report discusses architectural issues of this complex software system and the lessons learned from developing the prototype code. The prototype code is a fully functional, general purpose engine simulation program, however, only the component models necessary to model a transient compressor test rig have been written. The production system will be capable of steady state and transient modeling of almost any turbine engine configuration. Chief among the architectural considerations for this code was the framework in which the various software modules will interact. These modules include the equation solver, simulation code, data model, event handler, and user interface. Also documented in this report is the component based design of the simulation module and the inter-component communication paradigm. Object class hierarchies for some of the code modules are given.

Understanding the Flow Physics of Shock Boundary-Layer Interactions Using CFD and Numerical Analyses

NASA Technical Reports Server (NTRS)

Friedlander, David J.

2013-01-01

Computational fluid dynamic (CFD) analyses of the University of Michigan (UM) Shock/Boundary-Layer Interaction (SBLI) experiments were performed as an extension of the CFD SBLI Workshop held at the 48th AIAA Aerospace Sciences Meeting in 2010. In particular, the UM Mach 2.75 Glass Tunnel with a semi-spanning 7.75deg wedge was analyzed in attempts to explore key physics pertinent to SBLI's, including thermodynamic and viscous boundary conditions as well as turbulence modeling. Most of the analyses were 3D CFD simulations using the OVERFLOW flow solver, with additional quasi-1D simulations performed with an in house MATLAB code interfacing with the NIST REFPROP code to explore perfect verses non-ideal air. A fundamental exploration pertaining to the effects of particle image velocimetry (PIV) on post-processing data is also shown. Results from the CFD simulations showed an improvement in agreement with experimental data with key contributions including adding a laminar zone upstream of the wedge and the necessity of mimicking PIV particle lag for comparisons. Results from the quasi-1D simulation showed that there was little difference between perfect and non-ideal air for the configuration presented.

Assessing wild bees in perennial bioenergy landscapes: effects of bioenergy crop composition, landscape configuration, and bioenergy crop area

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

Graham, John B.; Nassauer, Joan I.; Currie, William S.

Wild bee populations are currently under threat, which has led to recent efforts to increase pollinator habitat in North America. Simultaneously, U.S. federal energy policies are beginning to encourage perennial bioenergy cropping (PBC) systems, which have the potential to support native bees. Our objective was to explore the potentially interactive effects of crop composition, total PBC area, and PBC patches in different landscape configurations. Using a spatially-explicit modeling approach, the Lonsdorf model, we simulated the impacts of three perennial bioenergy crops (PBC: willow, switchgrass, and prairie), three scenarios with different total PBC area (11.7%, 23.5% and 28.8% of agricultural landmore » converted to PBC) and two types of landscape configurations (PBC in clustered landscape patterns that represent realistic future configurations or in dispersed neutral landscape models) on a nest abundance index in an Illinois landscape. Our modeling results suggest that crop composition and PBC area are particularly important for bee nest abundance, whereas landscape configuration is associated with bee nest abundance at the local scale but less so at the regional scale. Moreover, strategies to enhance wild bee habitat should therefore emphasize the crop composition and amount of PBC.« less

Assessing wild bees in perennial bioenergy landscapes: effects of bioenergy crop composition, landscape configuration, and bioenergy crop area

DOE PAGES

Graham, John B.; Nassauer, Joan I.; Currie, William S.; ...

2017-03-25

Wild bee populations are currently under threat, which has led to recent efforts to increase pollinator habitat in North America. Simultaneously, U.S. federal energy policies are beginning to encourage perennial bioenergy cropping (PBC) systems, which have the potential to support native bees. Our objective was to explore the potentially interactive effects of crop composition, total PBC area, and PBC patches in different landscape configurations. Using a spatially-explicit modeling approach, the Lonsdorf model, we simulated the impacts of three perennial bioenergy crops (PBC: willow, switchgrass, and prairie), three scenarios with different total PBC area (11.7%, 23.5% and 28.8% of agricultural landmore » converted to PBC) and two types of landscape configurations (PBC in clustered landscape patterns that represent realistic future configurations or in dispersed neutral landscape models) on a nest abundance index in an Illinois landscape. Our modeling results suggest that crop composition and PBC area are particularly important for bee nest abundance, whereas landscape configuration is associated with bee nest abundance at the local scale but less so at the regional scale. Moreover, strategies to enhance wild bee habitat should therefore emphasize the crop composition and amount of PBC.« less

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms.

PubMed

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-08-14

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms.

Measurement Model and Precision Analysis of Accelerometers for Maglev Vibration Isolation Platforms

PubMed Central

Wu, Qianqian; Yue, Honghao; Liu, Rongqiang; Zhang, Xiaoyou; Ding, Liang; Liang, Tian; Deng, Zongquan

2015-01-01

High precision measurement of acceleration levels is required to allow active control for vibration isolation platforms. It is necessary to propose an accelerometer configuration measurement model that yields such a high measuring precision. In this paper, an accelerometer configuration to improve measurement accuracy is proposed. The corresponding calculation formulas of the angular acceleration were derived through theoretical analysis. A method is presented to minimize angular acceleration noise based on analysis of the root mean square noise of the angular acceleration. Moreover, the influence of installation position errors and accelerometer orientation errors on the calculation precision of the angular acceleration is studied. Comparisons of the output differences between the proposed configuration and the previous planar triangle configuration under the same installation errors are conducted by simulation. The simulation results show that installation errors have a relatively small impact on the calculation accuracy of the proposed configuration. To further verify the high calculation precision of the proposed configuration, experiments are carried out for both the proposed configuration and the planar triangle configuration. On the basis of the results of simulations and experiments, it can be concluded that the proposed configuration has higher angular acceleration calculation precision and can be applied to different platforms. PMID:26287203

Aerodynamic preliminary analysis system. Part 2: User's manual and program description

NASA Technical Reports Server (NTRS)

Divan, P.; Dunn, K.; Kojima, J.

1978-01-01

A comprehensive aerodynamic analysis program based on linearized potential theory is described. The solution treats thickness and attitude problems at subsonic and supersonic speeds. Three dimensional configurations with or without jet flaps having multiple nonplanar surfaces of arbitrary planform and open or closed slender bodies or noncircular contour are analyzed. Longitudinal and lateral-directional static and rotary derivative solutions are generated. The analysis is implemented on a time sharing system in conjunction with an input tablet digitizer and an interactive graphics input/output display and editing terminal to maximize its responsiveness to the preliminary analysis problem. Nominal case computation time of 45 CPU seconds on the CDC 175 for a 200 panel simulation indicates the program provides an efficient analysis for systematically performing various aerodynamic configuration tradeoff and evaluation studies.

Structure and Dynamics of the Solar Corona

NASA Technical Reports Server (NTRS)

Schnack, D. D.

1994-01-01

Advanced computational techniques were used to study solar coronal heating and coronal mass ejections. A three dimensional, time dependent resistive magnetohydrodynamic code was used to study the dynamic response of a model corona to continuous, slow, random magnetic footpoint displacements in the photosphere. Three dimensional numerical simulations of the response of the corona to simple smooth braiding flows in the photosphere were calculated to illustrate and understand the spontaneous formation of current filaments. Two dimensional steady state helmet streamer configurations were obtained by determining the time asymptotic state of the interaction of an initially one dimensinal transponic solar wind with a spherical potential dipole field. The disruption of the steady state helmet streamer configuration was studied as a response to shearing of the magnetic footpoints of the closed field lines under the helmet.

Interaction between arthropod filiform hairs in a fluid enviroment

PubMed Central

Cummins, Bree; Gedeon, Tomáš; Klapper, Isaac; Cortez, Ricardo

2009-01-01

Many arthropods use filiform hairs as mechanoreceptors to detect air motion. In common house crickets (Acheta domestica) the hairs cover two antenna-like appendages called cerci at the rear of the abdomen. The biomechanical stimulus-response properties of individual filiform hairs have been investigated and modeled extensively in several earlier studies. However, only a few previous studies have considered viscosity-mediated coupling between pairs of hairs, and only in particular configurations. Here we present a model capable of calculating hair-to-hair coupling in arbitrary configurations. We simulate the coupled motion of a small group of mechanosensory hairs on a cylindrical section of cercus. We have found that the coupling effects are non-negligible, and likely constrain the operational characteristics of the cercal sensory array. PMID:17434184

Investigation of dynamic noise affecting geodynamics information in a tethered subsatellite

NASA Technical Reports Server (NTRS)

Gullahorn, G. E.

1984-01-01

The effects of a tethered satellite system's internal dynamics on the subsatellite were calculated including both overall motions (libration and attitude oscillations) and internal tether oscillations. The SKYHOOK tether simulation program was modified to operate with atmospheric density variations and to output quantities of interest. Techniques and software for analyzing the results were developed including noise spectral analysis. A program was begun for computing a stable configuration of a tether system subject to air drag. These configurations will be of use as initial conditions for SKYHOOK and, through linearized analysis, directly for stability and dynamical studies. A case study in which the subsatellite traverses an atmospheric density enhancement confirmed some theoretical calculations, and pointed out some aspects of the interaction with the tether system dynamics.

Biodynamic Assessment of Pilot Knee-Board Configurations During Simulated T-38 Catapult Acceleration

DTIC Science & Technology

2015-04-01

Apple iPad Mini with a shock case. The T-38C ejection pulse was simulated using the Vertical Deceleration Tower (VDT) set-up with a Martin Baker Mk...Figure 6. Free-body Diagram to Illustrate Loading and Bending Moment at Mid-Point of Femur (Schematic from Kennedy, VPI Thesis , 2004...kneeboard configuration compared to the paper kneeboard configuration. The proposed kneeboard configuration consisted of an Apple iPad Mini with a

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

PubMed

Decherchi, Sergio; Berteotti, Anna; Bottegoni, Giovanni; Rocchia, Walter; Cavalli, Andrea

2015-01-27

The study of biomolecular interactions between a drug and its biological target is of paramount importance for the design of novel bioactive compounds. In this paper, we report on the use of molecular dynamics (MD) simulations and machine learning to study the binding mechanism of a transition state analogue (DADMe-immucillin-H) to the purine nucleoside phosphorylase (PNP) enzyme. Microsecond-long MD simulations allow us to observe several binding events, following different dynamical routes and reaching diverse binding configurations. These simulations are used to estimate kinetic and thermodynamic quantities, such as kon and binding free energy, obtaining a good agreement with available experimental data. In addition, we advance a hypothesis for the slow-onset inhibition mechanism of DADMe-immucillin-H against PNP. Combining extensive MD simulations with machine learning algorithms could therefore be a fruitful approach for capturing key aspects of drug-target recognition and binding.

Design and Analysis of Cost-Efficient Sensor Deployment for Tracking Small UAS with Agent-Based Modeling.

PubMed

Shin, Sangmi; Park, Seongha; Kim, Yongho; Matson, Eric T

2016-04-22

Recently, commercial unmanned aerial systems (UAS) have gained popularity. However, these UAS are potential threats to people in terms of safety in public places, such as public parks or stadiums. To reduce such threats, we consider a design, modeling, and evaluation of a cost-efficient sensor system that detects and tracks small UAS. In this research, we focus on discovering the best sensor deployments by simulating different types and numbers of sensors in a designated area, which provide reasonable detection rates at low costs. Also, the system should cover the crowded areas more thoroughly than vacant areas to reduce direct threats to people underneath. This research study utilized the Agent-Based Modeling (ABM) technique to model a system consisting of independent and heterogeneous agents that interact with each other. Our previous work presented the ability to apply ABM to analyze the sensor configurations with two types of radars in terms of cost-efficiency. The results from the ABM simulation provide a list of candidate configurations and deployments that can be referred to for applications in the real world environment.

Design and Analysis of Cost-Efficient Sensor Deployment for Tracking Small UAS with Agent-Based Modeling

PubMed Central

Shin, Sangmi; Park, Seongha; Kim, Yongho; Matson, Eric T.

2016-01-01

Recently, commercial unmanned aerial systems (UAS) have gained popularity. However, these UAS are potential threats to people in terms of safety in public places, such as public parks or stadiums. To reduce such threats, we consider a design, modeling, and evaluation of a cost-efficient sensor system that detects and tracks small UAS. In this research, we focus on discovering the best sensor deployments by simulating different types and numbers of sensors in a designated area, which provide reasonable detection rates at low costs. Also, the system should cover the crowded areas more thoroughly than vacant areas to reduce direct threats to people underneath. This research study utilized the Agent-Based Modeling (ABM) technique to model a system consisting of independent and heterogeneous agents that interact with each other. Our previous work presented the ability to apply ABM to analyze the sensor configurations with two types of radars in terms of cost-efficiency. The results from the ABM simulation provide a list of candidate configurations and deployments that can be referred to for applications in the real world environment. PMID:27110790

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena.

PubMed

Watson, Erkai; Steinhauser, Martin O

2017-04-02

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms -1 . We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy-conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength.

Adequacy of Si:P chains as Fermi-Hubbard simulators

NASA Astrophysics Data System (ADS)

Dusko, Amintor; Delgado, Alain; Saraiva, André; Koiller, Belita

2018-01-01

The challenge of simulating many-body models with analogue physical systems requires both experimental precision and very low operational temperatures. Atomically precise placement of dopants in Si permits the construction of nanowires by design. We investigate the suitability of these interacting electron systems as simulators of a fermionic extended Hubbard model on demand. We describe the single-particle wavefunctions as a linear combination of dopant orbitals (LCDO). The electronic states are calculated within configuration interaction (CI). Due to the peculiar oscillatory behavior of each basis orbital, properties of these chains are strongly affected by the interdonor distance R0, in a non-monotonic way. Ground state (T = 0 K) properties such as charge and spin correlations are shown to remain robust under temperatures up to 4 K for specific values of R0. The robustness of the model against disorder is also tested, allowing some fluctuation of the placement site around the target position. We suggest that finite donor chains in Si may serve as an analog simulator for strongly correlated model Hamiltonians. This simulator is, in many ways, complementary to those based on cold atoms in optical lattices—the trade-off between the tunability achievable in the latter and the survival of correlation at higher operation temperatures for the former suggests that both technologies are applicable for different regimes.

A simulation study of interactions of space-shuttle generated electron beams with ambient plasma and neutral gas

NASA Technical Reports Server (NTRS)

Winglee, Robert M.

1991-01-01

The objective was to conduct large scale simulations of electron beams injected into space. The study of the active injection of electron beams from spacecraft is important, as it provides valuable insight into the plasma beam interactions and the development of current systems in the ionosphere. However, the beam injection itself is not simple, being constrained by the ability of the spacecraft to draw current from the ambient plasma. The generation of these return currents is dependent on several factors, including the density of the ambient plasma relative to the beam density, the presence of neutrals around the spacecraft, the configuration of the spacecraft, and the motion of the spacecraft through the plasma. Two dimensional (three velocity) particle simulations with collisional processes included are used to show how these different and often coupled processes can be used to enhance beam propagation from the spacecraft. To understand the radial expansion mechanism of an electron beam injected from a highly charged spacecraft, two dimensional particle-in-cell simulations were conducted for a high density electron beam injected parallel to magnetic fields from an isolated equipotential conductor into a cold background plasma. The simulations indicate that charge build-up at the beam stagnation point causes the beam to expand radially to the beam electron gyroradius.

A simulation study of interactions of Space-Shuttle generated electron beams with ambient plasma and neutral gas

NASA Technical Reports Server (NTRS)

1991-01-01

The object was to conduct large scale simulations of electron beams injected into space. The study of active injection of electron beams from spacecraft is important since it provides valuable insight into beam-plasma interactions and the development of current systems in the ionosphere. However, the beam injection itself is not simple, being constrained by the ability of the spacecraft to draw return current from the ambient plasma. The generation of these return currents is dependent on several factors, including the density of the ambient plasma relative to the beam density, the presence of neutrals around the spacecraft, the configuration of the spacecraft, and the motion of the spacecraft through the plasma. Two dimensional particle simulations with collisional processes included are used to show how these different and often coupled processes can be utilized to enhance beam propagation from the spacecraft. To understand the radical expansion of mechanism of an electron beam from a highly charged spacecraft, two dimensional particle in cell simulations were conducted for a high density electron beam injected parallel to magnetic fields from an isolated equipotential conductor into a cold background plasma. The simulations indicate that charge buildup at the beam stagnation point causes the beam to expand radially to the beam electron gyroradius.

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena

PubMed Central

Watson, Erkai; Steinhauser, Martin O.

2017-01-01

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms−1. We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy–conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength. PMID:28772739

Hysteretic and intermittent regimes in the subcritical bifurcation of a quasi-one-dimensional system of interacting particles

NASA Astrophysics Data System (ADS)

Dessup, Tommy; Coste, Christophe; Saint Jean, Michel

2016-01-01

In this article, we study the effects of white Gaussian additive thermal noise on a subcritical pitchfork bifurcation. We consider a quasi-one-dimensional system of particles that are transversally confined, with short-range (non-Coulombic) interactions and periodic boundary conditions in the longitudinal direction. In such systems, there is a structural transition from a linear order to a staggered row, called the zigzag transition. There is a finite range of transverse confinement stiffnesses for which the stable configuration at zero temperature is a localized zigzag pattern surrounded by aligned particles, which evidences the subcriticality of the bifurcation. We show that these configurations remain stable for a wide temperature range. At zero temperature, the transition between a straight line and such localized zigzag patterns is hysteretic. We have studied the influence of thermal noise on the hysteresis loop. Its description is more difficult than at T =0 K since thermally activated jumps between the two configurations always occur and the system cannot stay forever in a unique metastable state. Two different regimes have to be considered according to the temperature value with respect to a critical temperature Tc(τobs) that depends on the observation time τobs. An hysteresis loop is still observed at low temperature, with a width that decreases as the temperature increases toward Tc(τobs) . In contrast, for T >Tc(τobs) the memory of the initial condition is lost by stochastic jumps between the configurations. The study of the mean residence times in each configuration gives a unique opportunity to precisely determine the barrier height that separates the two configurations, without knowing the complete energy landscape of this many-body system. We also show how to reconstruct the hysteresis loop that would exist at T =0 K from high-temperature simulations.

Dynamics of Magnetopause Reconnection in Response to Variable Solar Wind Conditions

NASA Astrophysics Data System (ADS)

Berchem, J.; Richard, R. L.; Escoubet, C. P.; Pitout, F.

2017-12-01

Quantifying the dynamics of magnetopause reconnection in response to variable solar wind driving is essential to advancing our predictive understanding of the interaction of the solar wind/IMF with the magnetosphere. To this end we have carried out numerical studies that combine global magnetohydrodynamic (MHD) and Large-Scale Kinetic (LSK) simulations to identify and understand the effects of solar wind/IMF variations. The use of the low dissipation, high resolution UCLA MHD code incorporating a non-linear local resistivity allows the representation of the global configuration of the dayside magnetosphere while the use of LSK ion test particle codes with distributed particle detectors allows us to compare the simulation results with spacecraft observations such as ion dispersion signatures observed by the Cluster spacecraft. We present the results of simulations that focus on the impacts of relatively simple solar wind discontinuities on the magnetopause and examine how the recent history of the interaction of the magnetospheric boundary with solar wind discontinuities can modify the dynamics of magnetopause reconnection in response to the solar wind input.

Modeling Behavioral Experiment Interaction and Environmental Stimuli for a Synthetic C. elegans.

PubMed

Mujika, Andoni; Leškovský, Peter; Álvarez, Roberto; Otaduy, Miguel A; Epelde, Gorka

2017-01-01

This paper focusses on the simulation of the neural network of the Caenorhabditis elegans living organism, and more specifically in the modeling of the stimuli applied within behavioral experiments and the stimuli that is generated in the interaction of the C. elegans with the environment. To the best of our knowledge, all efforts regarding stimuli modeling for the C. elegans are focused on a single type of stimulus, which is usually tested with a limited subnetwork of the C. elegans neural system. In this paper, we follow a different approach where we model a wide-range of different stimuli, with more flexible neural network configurations and simulations in mind. Moreover, we focus on the stimuli sensation by different types of sensory organs or various sensory principles of the neurons. As part of this work, most common stimuli involved in behavioral assays have been modeled. It includes models for mechanical, thermal, chemical, electrical and light stimuli, and for proprioception-related self-sensed information exchange with the neural network. The developed models have been implemented and tested with the hardware-based Si elegans simulation platform.

Kinetic structures of quasi-perpendicular shocks in global particle-in-cell simulations

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

Peng, Ivy Bo, E-mail: bopeng@kth.se; Markidis, Stefano; Laure, Erwin

2015-09-15

We carried out global Particle-in-Cell simulations of the interaction between the solar wind and a magnetosphere to study the kinetic collisionless physics in super-critical quasi-perpendicular shocks. After an initial simulation transient, a collisionless bow shock forms as a result of the interaction of the solar wind and a planet magnetic dipole. The shock ramp has a thickness of approximately one ion skin depth and is followed by a trailing wave train in the shock downstream. At the downstream edge of the bow shock, whistler waves propagate along the magnetic field lines and the presence of electron cyclotron waves has beenmore » identified. A small part of the solar wind ion population is specularly reflected by the shock while a larger part is deflected and heated by the shock. Solar wind ions and electrons are heated in the perpendicular directions. Ions are accelerated in the perpendicular direction in the trailing wave train region. This work is an initial effort to study the electron and ion kinetic effects developed near the bow shock in a realistic magnetic field configuration.« less

Modeling Behavioral Experiment Interaction and Environmental Stimuli for a Synthetic C. elegans

PubMed Central

Mujika, Andoni; Leškovský, Peter; Álvarez, Roberto; Otaduy, Miguel A.; Epelde, Gorka

2017-01-01

This paper focusses on the simulation of the neural network of the Caenorhabditis elegans living organism, and more specifically in the modeling of the stimuli applied within behavioral experiments and the stimuli that is generated in the interaction of the C. elegans with the environment. To the best of our knowledge, all efforts regarding stimuli modeling for the C. elegansare focused on a single type of stimulus, which is usually tested with a limited subnetwork of the C. elegansneural system. In this paper, we follow a different approach where we model a wide-range of different stimuli, with more flexible neural network configurations and simulations in mind. Moreover, we focus on the stimuli sensation by different types of sensory organs or various sensory principles of the neurons. As part of this work, most common stimuli involved in behavioral assays have been modeled. It includes models for mechanical, thermal, chemical, electrical and light stimuli, and for proprioception-related self-sensed information exchange with the neural network. The developed models have been implemented and tested with the hardware-based Si elegans simulation platform. PMID:29276485

Role of 0D peripheral vasculature model in fluid-structure interaction modeling of aneurysms

NASA Astrophysics Data System (ADS)

Torii, Ryo; Oshima, Marie; Kobayashi, Toshio; Takagi, Kiyoshi; Tezduyar, Tayfun E.

2010-06-01

Patient-specific simulations based on medical images such as CT and MRI offer information on the hemodynamic and wall tissue stress in patient-specific aneurysm configurations. These are considered important in predicting the rupture risk for individual aneurysms but are not possible to measure directly. In this paper, fluid-structure interaction (FSI) analyses of a cerebral aneurysm at the middle cerebral artery (MCA) bifurcation are presented. A 0D structural recursive tree model of the peripheral vasculature is incorporated and its impedance is coupled with the 3D FSI model to compute the outflow through the two branches accurately. The results are compared with FSI simulation with prescribed pressure variation at the outlets. The comparison shows that the pressure at the two outlets are nearly identical even with the peripheral vasculature model and the flow division to the two branches is nearly the same as what we see in the simulation without the peripheral vasculature model. This suggests that the role of the peripheral vasculature in FSI modeling of the MCA aneurysm is not significant.

Structure of 1-butylpyridinium tetrafluoroborate ionic liquid: quantum chemistry and molecular dynamic simulation studies.

PubMed

Sun, Hui; Qiao, Baofu; Zhang, Dongju; Liu, Chengbu

2010-03-25

Density functional theory (DFT) calculations combined with molecular dynamic (MD) simulations have been performed to show in detail the structure characteristic of 1-butylpyridinium tetrafluoroborate ([BPy(+)][BF(4)(-)]), a representative of pyridinium-based ionic liquids (ILs). It is found that the relative stability for ion pair configurations is synergically determined by the electrostatic attractions and the H-bond interactions between the ions of opposite charge. [BPy(+)][BF(4)(-)] IL possesses strong long-range ordered structure with cations and anions alternately arranging. The spatial distributions of anions and cations around the given cations are clearly shown, and T-shaped orientation is indicated to play a key role in the interaction between two pyridine rings. DFT calculations and MD simulations uniformly suggest that the H-bonds of the fluorine atoms with the hydrogen atoms on the pyridine rings are stronger than those of the fluorine atoms with the butyl chain hydrogens. The present results can offer useful information for understanding the physicochemical properties of [BPy(+)][BF(4)(-)] IL and further designing new pyridinium-based ILs.

Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

PubMed

Reddy, M Rami; Erion, Mark D

2009-12-01

Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

Insight into the structure of photosynthetic LH2 aggregate from spectroscopy simulations.

PubMed

Rancova, Olga; Sulskus, Juozas; Abramavicius, Darius

2012-07-12

Using the electrostatic model of intermolecular interactions, we obtain the Frenkel exciton Hamiltonian parameters for the chlorophyll Qy band of a photosynthetic peripheral light harvesting complex LH2 of a purple bacteria Rhodopseudomonas acidophila from structural data. The intermolecular couplings are mostly determined by the chlorophyll relative positions, whereas the molecular transition energies are determined by the background charge distribution of the whole complex. The protonation pattern of titratable residues is used as a tunable parameter. By studying several protonation state scenarios for distinct protein groups and comparing the simulated absorption and circular dichroism spectra to experiment, we determine the most probable configuration of the protonation states of various side groups of the protein.

A fast ultrasonic simulation tool based on massively parallel implementations

NASA Astrophysics Data System (ADS)

Lambert, Jason; Rougeron, Gilles; Lacassagne, Lionel; Chatillon, Sylvain

2014-02-01

This paper presents a CIVA optimized ultrasonic inspection simulation tool, which takes benefit of the power of massively parallel architectures: graphical processing units (GPU) and multi-core general purpose processors (GPP). This tool is based on the classical approach used in CIVA: the interaction model is based on Kirchoff, and the ultrasonic field around the defect is computed by the pencil method. The model has been adapted and parallelized for both architectures. At this stage, the configurations addressed by the tool are : multi and mono-element probes, planar specimens made of simple isotropic materials, planar rectangular defects or side drilled holes of small diameter. Validations on the model accuracy and performances measurements are presented.

A polymorphic reconfigurable emulator for parallel simulation

NASA Technical Reports Server (NTRS)

Parrish, E. A., Jr.; Mcvey, E. S.; Cook, G.

1980-01-01

Microprocessor and arithmetic support chip technology was applied to the design of a reconfigurable emulator for real time flight simulation. The system developed consists of master control system to perform all man machine interactions and to configure the hardware to emulate a given aircraft, and numerous slave compute modules (SCM) which comprise the parallel computational units. It is shown that all parts of the state equations can be worked on simultaneously but that the algebraic equations cannot (unless they are slowly varying). Attempts to obtain algorithms that will allow parellel updates are reported. The word length and step size to be used in the SCM's is determined and the architecture of the hardware and software is described.

Monte Carlo simulation of Hamaker nanospheres coated with dipolar particles

NASA Astrophysics Data System (ADS)

Meyra, Ariel G.; Zarragoicoechea, Guillermo J.; Kuz, Victor A.

2012-01-01

Parallel tempering Monte Carlo simulation is carried out in systems of N attractive Hamaker spheres dressed with n dipolar particles, able to move on the surface of the spheres. Different cluster configurations emerge for given values of the control parameters. Energy per sphere, pair distribution functions of spheres and dipoles as function of temperature, density, external electric field, and/or the angular orientation of dipoles are used to analyse the state of aggregation of the system. As a consequence of the non-central interaction, the model predicts complex structures like self-assembly of spheres by a double crown of dipoles. This interesting result could be of help in understanding some recent experiments in colloidal science and biology.

Dynamics of flexible bodies in tree topology - A computer oriented approach

NASA Technical Reports Server (NTRS)

Singh, R. P.; Vandervoort, R. J.; Likins, P. W.

1984-01-01

An approach suited for automatic generation of the equations of motion for large mechanical systems (i.e., large space structures, mechanisms, robots, etc.) is presented. The system topology is restricted to a tree configuration. The tree is defined as an arbitrary set of rigid and flexible bodies connected by hinges characterizing relative translations and rotations of two adjoining bodies. The equations of motion are derived via Kane's method. The resulting equation set is of minimum dimension. Dynamical equations are imbedded in a computer program called TREETOPS. Extensive control simulation capability is built in the TREETOPS program. The simulation is driven by an interactive set-up program resulting in an easy to use analysis tool.

Simulation Study of Flap Effects on a Commercial Transport Airplane in Upset Conditions

NASA Technical Reports Server (NTRS)

Cunningham, Kevin; Foster, John V.; Shah, Gautam H.; Stewart, Eric C.; Ventura, Robin N.; Rivers, Robert A.; Wilborn, James E.; Gato, William

2005-01-01

As part of NASA's Aviation Safety and Security Program, a simulation study of a twinjet transport airplane crew training simulation was conducted to address fidelity for upset or loss of control conditions and to study the effect of flap configuration in those regimes. Piloted and desktop simulations were used to compare the baseline crew training simulation model with an enhanced aerodynamic model that was developed for high-angle-of-attack conditions. These studies were conducted with various flap configurations and addressed the approach-to-stall, stall, and post-stall flight regimes. The enhanced simulation model showed that flap configuration had a significant effect on the character of departures that occurred during post-stall flight. Preliminary comparisons with flight test data indicate that the enhanced model is a significant improvement over the baseline. Some of the unrepresentative characteristics that are predicted by the baseline crew training simulation for flight in the post-stall regime have been identified. This paper presents preliminary results of this simulation study and discusses key issues regarding predicted flight dynamics characteristics during extreme upset and loss-of-control flight conditions with different flap configurations.

Preliminary Investigation of the Shock-Boundary Layer Interaction in a Simulated Fan Passage

DTIC Science & Technology

1991-03-01

unlimited 2b DECLASSIFICATION/DOWNGRADING SCHEDULE 4 PERFORMING ORGANIZATION REPORT NUMBER(S) 5 MONITORING ORGANIZATION REPORT NUMBER(S) 6a NAME OF...Figure 4. Vortex Generator Jets Configuration [Ref. 2] 27 Figure 5 . Cascade Geometry 28 Figure 6. Schematic of Transonic Cascade Wind Tunnel 29 Figure 7... 65 Figure A9. Test Section Top Blade 66 Figure A1O. Test Section Middle Blade 67 Figure A 11. Test Section Lower Blade 68 Figure A12. Pressure Tap

Numerical simulation of an elastic structure behavior under transient fluid flow excitation

NASA Astrophysics Data System (ADS)

Afanasyeva, Irina N.; Lantsova, Irina Yu.

2017-01-01

This paper deals with the verification of a numerical technique of modeling fluid-structure interaction (FSI) problems. The configuration consists of incompressible viscous fluid around an elastic structure in the channel. External flow is laminar. Multivariate calculations are performed using special software ANSYS CFX and ANSYS Mechanical. Different types of parameters of mesh deformation and solver controls (time step, under relaxation factor, number of iterations at coupling step) were tested. The results are presented in tables and plots in comparison with reference data.

High-Performance Tiled WMS and KML Web Server

NASA Technical Reports Server (NTRS)

Plesea, Lucian

2007-01-01

This software is an Apache 2.0 module implementing a high-performance map server to support interactive map viewers and virtual planet client software. It can be used in applications that require access to very-high-resolution geolocated images, such as GIS, virtual planet applications, and flight simulators. It serves Web Map Service (WMS) requests that comply with a given request grid from an existing tile dataset. It also generates the KML super-overlay configuration files required to access the WMS image tiles.

Strain induced adatom correlations

NASA Astrophysics Data System (ADS)

Kappus, Wolfgang

2012-12-01

A Born-Green-Yvon type model for adatom density correlations is combined with a model for adatom interactions mediated by the strain in elastic anisotropic substrates. The resulting nonlinear integral equation is solved numerically for coverages from zero to a limit given by stability constraints. W, Nb, Ta and Au surfaces are taken as examples to show the effects of different elastic anisotropy regions. Results of the calculation are shown by appropriate plots and discussed. A mapping to superstructures is tried. Corresponding adatom configurations from Monte Carlo simulations are shown.

Dipolar magnetic interaction effects in 2D hexagonal array of cobalt hollow-spheres

NASA Astrophysics Data System (ADS)

Guerra, Y.; Peña-Garcia, R.; Padrón-Hernández, E.

2018-04-01

Planar arrangements of cobalt hollow-spheres were studied by means of micromagnetic simulation. The calculated coercivity values are in correspondence with the reported experimental data. Dipole energy effects are determinant and more significant if thickness decreases. We observed the formation of some vortex and onion configurations, solutions for individual hollow-sphere, even so there is predominance of non-homogeneous reversal. This confirms that solutions for individual spheres are not efficient in the analysis of arrays.

A quantum relativistic battle of the sexes cellular automaton

NASA Astrophysics Data System (ADS)

Alonso-Sanz, Ramón; Situ, Haozhen

2017-02-01

The effect of variable entangling on the dynamics of a spatial quantum relativistic formulation of the iterated battle of the sexes game is studied in this work. The game is played in the cellular automata manner, i.e., with local and synchronous interaction. The game is assessed in fair and unfair contests. Despite the full range of quantum parameters initially accessible, they promptly converge into fairly stable configurations, that often show rich spatial structures in simulations with no negligible entanglement.

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

Xiao, Heng; Gustafson, William I.; Wang, Hailong

Subgrid-scale interactions between turbulence and radiation are potentially important for accurately reproducing marine low clouds in climate models. To better understand the impact of these interactions, the Weather Research and Forecasting (WRF) model is configured for large eddy simulation (LES) to study the stratocumulus-to-trade cumulus (Sc-to-Cu) transition. Using the GEWEX Atmospheric System Studies (GASS) composite Lagrangian transition case and the Atlantic Trade Wind Experiment (ATEX) case, it is shown that the lack of subgrid-scale turbulence-radiation interaction, as is the case in current generation climate models, accelerates the Sc-to-Cu transition. Our analysis suggests that in cloud-topped boundary layers subgrid-scale turbulence-radiation interactionsmore » contribute to stronger production of temperature variance, which in turn leads to stronger buoyancy production of turbulent kinetic energy and helps to maintain the Sc cover.« less

Generating Shifting Workloads to Benchmark Adaptability in Relational Database Systems

NASA Astrophysics Data System (ADS)

Rabl, Tilmann; Lang, Andreas; Hackl, Thomas; Sick, Bernhard; Kosch, Harald

A large body of research concerns the adaptability of database systems. Many commercial systems already contain autonomic processes that adapt configurations as well as data structures and data organization. Yet there is virtually no possibility for a just measurement of the quality of such optimizations. While standard benchmarks have been developed that simulate real-world database applications very precisely, none of them considers variations in workloads produced by human factors. Today’s benchmarks test the performance of database systems by measuring peak performance on homogeneous request streams. Nevertheless, in systems with user interaction access patterns are constantly shifting. We present a benchmark that simulates a web information system with interaction of large user groups. It is based on the analysis of a real online eLearning management system with 15,000 users. The benchmark considers the temporal dependency of user interaction. Main focus is to measure the adaptability of a database management system according to shifting workloads. We will give details on our design approach that uses sophisticated pattern analysis and data mining techniques.

Dislocation dynamics simulations of interactions between gliding dislocations and radiation induced prismatic loops in zirconium

NASA Astrophysics Data System (ADS)

Drouet, Julie; Dupuy, Laurent; Onimus, Fabien; Mompiou, Frédéric; Perusin, Simon; Ambard, Antoine

2014-06-01

The mechanical behavior of Pressurized Water Reactor fuel cladding tubes made of zirconium alloys is strongly affected by neutron irradiation due to the high density of radiation induced dislocation loops. In order to investigate the interaction mechanisms between gliding dislocations and loops in zirconium, a new nodal dislocation dynamics code, adapted to Hexagonal Close Packed metals, has been used. Various configurations have been systematically computed considering different glide planes, basal or prismatic, and different characters, edge or screw, for gliding dislocations with -type Burgers vectors. Simulations show various interaction mechanisms such as (i) absorption of a loop on an edge dislocation leading to the formation of a double super-jog, (ii) creation of a helical turn, on a screw dislocation, that acts as a strong pinning point or (iii) sweeping of a loop by a gliding dislocation. It is shown that the clearing of loops is more favorable when the dislocation glides in the basal plane than in the prismatic plane explaining the easy dislocation channeling in the basal plane observed after neutron irradiation by transmission electron microscopy.

Laser–plasma interactions for fast ignition

DOE PAGES

Kemp, A. J.; Fiuza, F.; Debayle, A.; ...

2014-04-17

In the electron-driven fast-ignition approach to inertial confinement fusion, petawatt laser pulses are required to generate MeV electrons that deposit several tens of kilojoules in the compressed core of an imploded DT shell. We review recent progress in the understanding of intense laser- plasma interactions (LPI) relevant to fast ignition. Increases in computational and modeling capabilities, as well as algorithmic developments have led to enhancement in our ability to perform multidimensional particle-in-cell (PIC) simulations of LPI at relevant scales. We discuss the physics of the interaction in terms of laser absorption fraction, the laser-generated electron spectra, divergence, and their temporalmore » evolution. Scaling with irradiation conditions such as laser intensity, f-number and wavelength are considered, as well as the dependence on plasma parameters. Different numerical modeling approaches and configurations are addressed, providing an overview of the modeling capabilities and limitations. In addition, we discuss the comparison of simulation results with experimental observables. In particular, we address the question of surrogacy of today's experiments for the full-scale fast ignition problem.« less

Mars Tumbleweed Simulation Using Singular Perturbation Theory

NASA Technical Reports Server (NTRS)

Raiszadeh, Behzad; Calhoun, Phillip

2005-01-01

The Mars Tumbleweed is a new surface rover concept that utilizes Martian winds as the primary source of mobility. Several designs have been proposed for the Mars Tumbleweed, all using aerodynamic drag to generate force for traveling about the surface. The Mars Tumbleweed, in its deployed configuration, must be large and lightweight to provide the ratio of drag force to rolling resistance necessary to initiate motion from the Martian surface. This paper discusses the dynamic simulation details of a candidate Tumbleweed design. The dynamic simulation model must properly evaluate and characterize the motion of the tumbleweed rover to support proper selection of system design parameters. Several factors, such as model flexibility, simulation run times, and model accuracy needed to be considered in modeling assumptions. The simulation was required to address the flexibility of the rover and its interaction with the ground, and properly evaluate its mobility. Proper assumptions needed to be made such that the simulated dynamic motion is accurate and realistic while not overly burdened by long simulation run times. This paper also shows results that provided reasonable correlation between the simulation and a drop/roll test of a tumbleweed prototype.

Configural learning in contextual cuing of visual search.

PubMed

Beesley, Tom; Vadillo, Miguel A; Pearson, Daniel; Shanks, David R

2016-08-01

Two experiments were conducted to explore the role of configural representations in contextual cuing of visual search. Repeating patterns of distractors (contexts) were trained incidentally as predictive of the target location. Training participants with repeating contexts of consistent configurations led to stronger contextual cuing than when participants were trained with contexts of inconsistent configurations. Computational simulations with an elemental associative learning model of contextual cuing demonstrated that purely elemental representations could not account for the results. However, a configural model of associative learning was able to simulate the ordinal pattern of data. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Group size, individual role differentiation and effectiveness of cooperation in a homogeneous group of hunters

PubMed Central

Escobedo, R.; Muro, C.; Spector, L.; Coppinger, R. P.

2014-01-01

The emergence of cooperation in wolf-pack hunting is studied using a simple, homogeneous, particle-based computational model. Wolves and prey are modelled as particles that interact through attractive and repulsive forces. Realistic patterns of wolf aggregation readily emerge in numerical simulations, even though the model includes no explicit wolf–wolf attractive forces, showing that the form of cooperation needed for wolf-pack hunting can take place even among strangers. Simulations are used to obtain the stationary states and equilibria of the wolves and prey system and to characterize their stability. Different geometric configurations for different pack sizes arise. In small packs, the stable configuration is a regular polygon centred on the prey, while in large packs, individual behavioural differentiation occurs and induces the emergence of complex behavioural patterns between privileged positions. Stable configurations of large wolf-packs include travelling and rotating formations, periodic oscillatory behaviours and chaotic group behaviours. These findings suggest a possible mechanism by which larger pack sizes can trigger collective behaviours that lead to the reduction and loss of group hunting effectiveness, thus explaining the observed tendency of hunting success to peak at small pack sizes. They also explain how seemingly complex collective behaviours can emerge from simple rules, among agents that need not have significant cognitive skills or social organization. PMID:24694897

Development of Xe and Kr empirical potentials for CeO 2, ThO 2, UO 2 and PuO 2, combining DFT with high temperature MD

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

Cooper, M. W. D.; Kuganathan, N.; Burr, P. A.

In this study, the development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2, ThO 2, UO 2 and PuO 2. These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matchingmore » to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT trapping energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2, ThO 2, UO 2 and PuO 2, providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.« less

Development of Xe and Kr empirical potentials for CeO 2, ThO 2, UO 2 and PuO 2, combining DFT with high temperature MD

DOE PAGES

Cooper, M. W. D.; Kuganathan, N.; Burr, P. A.; ...

2016-08-23

In this study, the development of embedded atom method (EAM) many-body potentials for actinide oxides and associated mixed oxide (MOX) systems has motivated the development of a complementary parameter set for gas-actinide and gas-oxygen interactions. A comprehensive set of density functional theory (DFT) calculations were used to study Xe and Kr incorporation at a number of sites in CeO 2, ThO 2, UO 2 and PuO 2. These structures were used to fit a potential, which was used to generate molecular dynamics (MD) configurations incorporating Xe and Kr at 300 K, 1500 K, 3000 K and 5000 K. Subsequent matchingmore » to the forces predicted by DFT for these MD configurations was used to refine the potential set. This fitting approach ensured weighted fitting to configurations that are thermodynamically significant over a broad temperature range, while avoiding computationally expensive DFT-MD calculations. The resultant gas potentials were validated against DFT trapping energies and are suitable for simulating combinations of Xe and Kr in solid solutions of CeO 2, ThO 2, UO 2 and PuO 2, providing a powerful tool for the atomistic simulation of conventional nuclear reactor fuel UO 2 as well as advanced MOX fuels.« less

The choice of product indicators in latent variable interaction models: post hoc analyses.

PubMed

Foldnes, Njål; Hagtvet, Knut Arne

2014-09-01

The unconstrained product indicator (PI) approach is a simple and popular approach for modeling nonlinear effects among latent variables. This approach leaves the practitioner to choose the PIs to be included in the model, introducing arbitrariness into the modeling. In contrast to previous Monte Carlo studies, we evaluated the PI approach by 3 post hoc analyses applied to a real-world case adopted from a research effort in social psychology. The measurement design applied 3 and 4 indicators for the 2 latent 1st-order variables, leaving the researcher with a choice among more than 4,000 possible PI configurations. Sixty so-called matched-pair configurations that have been recommended in previous literature are of special interest. In the 1st post hoc analysis we estimated the interaction effect for all PI configurations, keeping the real-world sample fixed. The estimated interaction effect was substantially affected by the choice of PIs, also across matched-pair configurations. Subsequently, a post hoc Monte Carlo study was conducted, with varying sample sizes and data distributions. Convergence, bias, Type I error and power of the interaction test were investigated for each matched-pair configuration and the all-pairs configuration. Variation in estimates across matched-pair configurations for a typical sample was substantial. The choice of specific configuration significantly affected convergence and the interaction test's outcome. The all-pairs configuration performed overall better than the matched-pair configurations. A further advantage of the all-pairs over the matched-pairs approach is its unambiguity. The final study evaluates the all-pairs configuration for small sample sizes and compares it to the non-PI approach of latent moderated structural equations. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Effects of spatial configuration of imperviousness and green infrastructure networks on hydrologic response in a residential sewershed

NASA Astrophysics Data System (ADS)

Lim, Theodore C.; Welty, Claire

2017-09-01

Green infrastructure (GI) is an approach to stormwater management that promotes natural processes of infiltration and evapotranspiration, reducing surface runoff to conventional stormwater drainage infrastructure. As more urban areas incorporate GI into their stormwater management plans, greater understanding is needed on the effects of spatial configuration of GI networks on hydrological performance, especially in the context of potential subsurface and lateral interactions between distributed facilities. In this research, we apply a three-dimensional, coupled surface-subsurface, land-atmosphere model, ParFlow.CLM, to a residential urban sewershed in Washington DC that was retrofitted with a network of GI installations between 2009 and 2015. The model was used to test nine additional GI and imperviousness spatial network configurations for the site and was compared with monitored pipe-flow data. Results from the simulations show that GI located in higher flow-accumulation areas of the site intercepted more surface runoff, even during wetter and multiday events. However, a comparison of the differences between scenarios and levels of variation and noise in monitored data suggests that the differences would only be detectable between the most and least optimal GI/imperviousness configurations.

Installation and airspeed effects on jet shock-associated noise

NASA Technical Reports Server (NTRS)

Vonglahn, U.; Goodykoontz, J.

1975-01-01

Experimental acoustic data are presented to illustrate, at model scale, the effect of varying the nozzle-wing installation on shock-associated noise, statically and with airspeed. The variation in installations included nozzle only, nozzle under-the-wing (with and without flaps deflected), and nozzle over-the-wing (unattached flow). The nozzles used were a conical and a 6-tube mixer nozzle with a cold-flow nozzle pressure ratio of 2.1. A 33-cm diameter free jet was used to simulate airspeed. With the nozzle only, shock wave noise dominated the spectra in the forward quadrant, while jet mixing noise dominated in the rearward quadrant. Similar trends were observed when a wing (flaps retracted) was included. Shock noise was attenuated with an over-the-wing configuration and increased with an under-the-wing configuration (due to reflection from the wing surface). With increasing flap deflection (under-the-wing configuration), the jet-flap interaction noise exceeded the shock noise and became dominant in both quadrants. The free jet results showed that airspeed had no effect on shock noise. The free jet noise data were corrected for convective amplification to approximate flight and comparisons between the various configurations are made.

PDSS configuration control plan and procedures

NASA Technical Reports Server (NTRS)

1983-01-01

The payload development support system (PDSS) configuration control plan and procedures are presented. These plans and procedures establish the process for maintaining configuration control of the PDSS system, especially the Spacelab experiment interface device's (SEID) RAU, HRM, and PDI interface simulations and the PDSS ECOS DEP Services simulation. The plans and procedures as specified are designed to provide a simplified but complete configuration control process. The intent is to require a minimum amount of paperwork but provide total traceability of PDSS during experiment test activities.

Simulation of Satellite, Airborne and Terrestrial LiDAR with DART (I):Waveform Simulation with Quasi-Monte Carlo Ray Tracing

NASA Technical Reports Server (NTRS)

Gastellu-Etchegorry, Jean-Philippe; Yin, Tiangang; Lauret, Nicolas; Grau, Eloi; Rubio, Jeremy; Cook, Bruce D.; Morton, Douglas C.; Sun, Guoqing

2016-01-01

Light Detection And Ranging (LiDAR) provides unique data on the 3-D structure of atmosphere constituents and the Earth's surface. Simulating LiDAR returns for different laser technologies and Earth scenes is fundamental for evaluating and interpreting signal and noise in LiDAR data. Different types of models are capable of simulating LiDAR waveforms of Earth surfaces. Semi-empirical and geometric models can be imprecise because they rely on simplified simulations of Earth surfaces and light interaction mechanisms. On the other hand, Monte Carlo ray tracing (MCRT) models are potentially accurate but require long computational time. Here, we present a new LiDAR waveform simulation tool that is based on the introduction of a quasi-Monte Carlo ray tracing approach in the Discrete Anisotropic Radiative Transfer (DART) model. Two new approaches, the so-called "box method" and "Ray Carlo method", are implemented to provide robust and accurate simulations of LiDAR waveforms for any landscape, atmosphere and LiDAR sensor configuration (view direction, footprint size, pulse characteristics, etc.). The box method accelerates the selection of the scattering direction of a photon in the presence of scatterers with non-invertible phase function. The Ray Carlo method brings traditional ray-tracking into MCRT simulation, which makes computational time independent of LiDAR field of view (FOV) and reception solid angle. Both methods are fast enough for simulating multi-pulse acquisition. Sensitivity studies with various landscapes and atmosphere constituents are presented, and the simulated LiDAR signals compare favorably with their associated reflectance images and Laser Vegetation Imaging Sensor (LVIS) waveforms. The LiDAR module is fully integrated into DART, enabling more detailed simulations of LiDAR sensitivity to specific scene elements (e.g., atmospheric aerosols, leaf area, branches, or topography) and sensor configuration for airborne or satellite LiDAR sensors.

Case studies in configuration control for redundant robots

NASA Technical Reports Server (NTRS)

Seraji, H.; Lee, T.; Colbaugh, R.; Glass, K.

1989-01-01

A simple approach to configuration control of redundant robots is presented. The redundancy is utilized to control the robot configuration directly in task space, where the task will be performed. A number of task-related kinematic functions are defined and combined with the end-effector coordinates to form a set of configuration variables. An adaptive control scheme is then utilized to ensure that the configuration variables track the desired reference trajectories as closely as possible. Simulation results are presented to illustrate the control scheme. The scheme has also been implemented for direct online control of a PUMA industrial robot, and experimental results are presented. The simulation and experimental results validate the configuration control scheme for performing various realistic tasks.

Numerical investigation of the dynamics of Janus magnetic particles in a rotating magnetic field

NASA Astrophysics Data System (ADS)

Kim, Hui Eun; Kim, Kyoungbeom; Ma, Tae Yeong; Kang, Tae Gon

2017-02-01

We investigated the rotational dynamics of Janus magnetic particles suspended in a viscous liquid, in the presence of an externally applied rotating magnetic field. A previously developed two-dimensional direct simulation method, based on the finite element method and a fictitious domain method, is employed to solve the magnetic particulate flow. As for the magnetic problem, the two Maxwell equations are converted to a differential equation using the magnetic potential. The magnetic forces acting on the particles are treated by a Maxwell stress tensor formulation, enabling us to consider the magnetic interactions among the particles without any approximation. The dynamics of a single particle in the rotating field is studied to elucidate the effect of the Mason number and the magnetic susceptibility on the particle motions. Then, we extended our interest to a two-particle problem, focusing on the effect of the initial configuration of the particles on the particle motions. In three-particle interaction problems, the particle dynamics and the fluid flow induced by the particle motions are significantly affected by the particle configuration and the orientation of each particle.

Atomic scale behavior of oxygen-based radicals in water

NASA Astrophysics Data System (ADS)

Verlackt, C. C. W.; Neyts, E. C.; Bogaerts, A.

2017-03-01

Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition, the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.

Environmental Stress-mediated EPS Production Shape Microbial Activity on Various Hydrated Rough Surfaces

NASA Astrophysics Data System (ADS)

Wang, G.; Liu, L.; Chen, G.

2016-12-01

The complex environmental physical and chemical processes and interplay with the associating biological responses are keys to understanding the environmental microbiology ensconced in environmental remediation, water quality control, food safety, nutrient cycling, and etc., yet remain poorly understood. Using experimental micromodels, we study how environmental conditions (e.g., hydration fluctuation, nutrient limitation, pH variation, etc.) affect microbial extracellular polymeric substances (EPS) production and their configuration within various hydrated surfaces, and impacts on microbial motility, surface attachment, aggregation, and other bioremediation activities. To elucidate the potential mechanisms underlying the complex bio-physicochemical processes, we developed an individual-based and spatio-temporally resolved modeling platform that explicitly considers microscale aqueous-phase configuration and nutrient transport/diffusion and associated biophysical processes affecting individual microbial cell life history. We quantitatively explore the effects of the above microscale environmental processes on bio-physicochemical interactions affecting microbial growth, motility, surface attachment and aggregation, and shaping population interactions and functions. Simulation scenarios of microbial induced pollutant (e.g., roxarsone) biotransformation on various hydrated rough surfaces will also be present.

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

NASA Technical Reports Server (NTRS)

Reznick, Steve

1988-01-01

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Numerical investigation of the effect of the configuration of ExoMars landing platform propulsion system on the interaction of supersonic jets with the surface of Mars

NASA Astrophysics Data System (ADS)

Kagenov, Anuar; Glazunov, Anatoliy; Kostyushin, Kirill; Eremin, Ivan; Shuvarikov, Vladimir

2017-10-01

This paper presents the results of numerical investigations of the interaction with the Mars surface of four supersonic jets of ExoMars landing platform propulsion system. The cases of impingement of supersonic jets on a curved surface are considered depending on the values of propulsion system thrust. According to the results of numerical studies are obtained the values of normal stresses on the surface of Mars at altitudes of 1.0, 0.5 and 0.3 meter to the surface of the landing. To define the occurring shear stresses Mohr-Coulomb theory was used. The maximum values of shear stresses were defined for the following types of soil of Mars: drift material, crusty to cloddy material, blocky material, sand and Mojave Mars simulant. The conducted evaluations showed, regardless of the propulsion system configuration, that when the final stage of the controlled landing of the ExoMars landing platform, the erosion of the Mars regolith would be insignificant. The estimates are consistent with the available data from previous Mars missions.

Low-cost real-time 3D PC distributed-interactive-simulation (DIS) application for C4I

NASA Astrophysics Data System (ADS)

Gonthier, David L.; Veron, Harry

1998-04-01

A 3D Distributed Interactive Simulation (DIS) application was developed and demonstrated in a PC environment. The application is capable of running in the stealth mode or as a player which includes battlefield simulations, such as ModSAF. PCs can be clustered together, but not necessarily collocated, to run a simulation or training exercise on their own. A 3D perspective view of the battlefield is displayed that includes terrain, trees, buildings and other objects supported by the DIS application. Screen update rates of 15 to 20 frames per second have been achieved with fully lit and textured scenes thus providing high quality and fast graphics. A complete PC system can be configured for under $2,500. The software runs under Windows95 and WindowsNT. It is written in C++ and uses a commercial API called RenderWare for 3D rendering. The software uses Microsoft Foundation classes and Microsoft DirectPlay for joystick input. The RenderWare libraries enhance the performance through optimization for MMX and the Pentium Pro processor. The RenderWare and the Righteous 3D graphics board from Orchid Technologies with an advertised rendering rate of up to 2 million texture mapped triangles per second. A low-cost PC DIS simulator that can partake in a real-time collaborative simulation with other platforms is thus achieved.

Complete Coherent Control of a Quantum Dot Strongly Coupled to a Nanocavity.

PubMed

Dory, Constantin; Fischer, Kevin A; Müller, Kai; Lagoudakis, Konstantinos G; Sarmiento, Tomas; Rundquist, Armand; Zhang, Jingyuan L; Kelaita, Yousif; Vučković, Jelena

2016-04-26

Strongly coupled quantum dot-cavity systems provide a non-linear configuration of hybridized light-matter states with promising quantum-optical applications. Here, we investigate the coherent interaction between strong laser pulses and quantum dot-cavity polaritons. Resonant excitation of polaritonic states and their interaction with phonons allow us to observe coherent Rabi oscillations and Ramsey fringes. Furthermore, we demonstrate complete coherent control of a quantum dot-photonic crystal cavity based quantum-bit. By controlling the excitation power and phase in a two-pulse excitation scheme we achieve access to the full Bloch sphere. Quantum-optical simulations are in good agreement with our experiments and provide insight into the decoherence mechanisms.

Antisymmetric vortex interactions in the wake behind a step cylinder

NASA Astrophysics Data System (ADS)

Tian, Cai; Jiang, Fengjian; Pettersen, Bjørnar; Andersson, Helge I.

2017-10-01

Flow around a step cylinder at the Reynolds number 150 was simulated by directly solving the full Navier-Stokes equations. The configuration was adopted from the work of Morton and Yarusevych ["Vortex shedding in the wake of a step cylinder," Phys. Fluids 22, 083602 (2010)], in which the wake dynamics were systematically described. A more detailed investigation of the vortex dislocation process has now been performed. Two kinds of new loop vortex structures were identified. Additionally, antisymmetric vortex interactions in two adjacent vortex dislocation processes were observed and explained. The results in this letter serve as a supplement for a more thorough understanding of the vortex dynamics in the step cylinder wake.

Average-passage simulation of counter-rotating propfan propulsion systems as applied to cruise missiles

NASA Technical Reports Server (NTRS)

Mulac, Richard A.; Schneider, Jon C.; Adamczyk, John J.

1989-01-01

Counter-rotating propfan (CRP) propulsion technologies are currently being evaluated as cruise missile propulsion systems. The aerodynamic integration concerns associated with this application are being addressed through the computational modeling of the missile body-propfan flowfield interactions. The work described in this paper consists of a detailed analysis of the aerodynamic interactions between the control surfaces and the propfan blades through the solution of the average-passage equation system. Two baseline configurations were studied, the control fins mounted forward of the counter-rotating propeller and the control fins mounted aft of the counter-rotating propeller. In both cases, control fin-propfan separation distance and control fin deflection angle were varied.

Complete Coherent Control of a Quantum Dot Strongly Coupled to a Nanocavity

NASA Astrophysics Data System (ADS)

Dory, Constantin; Fischer, Kevin A.; Müller, Kai; Lagoudakis, Konstantinos G.; Sarmiento, Tomas; Rundquist, Armand; Zhang, Jingyuan L.; Kelaita, Yousif; Vučković, Jelena

2016-04-01

Strongly coupled quantum dot-cavity systems provide a non-linear configuration of hybridized light-matter states with promising quantum-optical applications. Here, we investigate the coherent interaction between strong laser pulses and quantum dot-cavity polaritons. Resonant excitation of polaritonic states and their interaction with phonons allow us to observe coherent Rabi oscillations and Ramsey fringes. Furthermore, we demonstrate complete coherent control of a quantum dot-photonic crystal cavity based quantum-bit. By controlling the excitation power and phase in a two-pulse excitation scheme we achieve access to the full Bloch sphere. Quantum-optical simulations are in good agreement with our experiments and provide insight into the decoherence mechanisms.

Temperature-Dependent Adhesion of Graphene Suspended on a Trench

PubMed Central

2015-01-01

Graphene deposited over a trench has been studied in the context of nanomechanical resonators, where experiments indicate adhesion of the graphene sheet to the trench boundary and sidewalls leads to self-tensioning; however, this adhesion is not well understood. We use molecular dynamics to simulate graphene deposited on a trench and study how adhesion to the sidewalls depends on substrate interaction, temperature, and curvature of the edge of the trench. Over the range of parameters we study, the depth at the center of the sheet is approximately linear in substrate interaction strength and temperature but not trench width, and we explain this using a one-dimensional model for the sheet configuration. PMID:26652939

Toward Rigorous Parameterization of Underconstrained Neural Network Models Through Interactive Visualization and Steering of Connectivity Generation

PubMed Central

Nowke, Christian; Diaz-Pier, Sandra; Weyers, Benjamin; Hentschel, Bernd; Morrison, Abigail; Kuhlen, Torsten W.; Peyser, Alexander

2018-01-01

Simulation models in many scientific fields can have non-unique solutions or unique solutions which can be difficult to find. Moreover, in evolving systems, unique final state solutions can be reached by multiple different trajectories. Neuroscience is no exception. Often, neural network models are subject to parameter fitting to obtain desirable output comparable to experimental data. Parameter fitting without sufficient constraints and a systematic exploration of the possible solution space can lead to conclusions valid only around local minima or around non-minima. To address this issue, we have developed an interactive tool for visualizing and steering parameters in neural network simulation models. In this work, we focus particularly on connectivity generation, since finding suitable connectivity configurations for neural network models constitutes a complex parameter search scenario. The development of the tool has been guided by several use cases—the tool allows researchers to steer the parameters of the connectivity generation during the simulation, thus quickly growing networks composed of multiple populations with a targeted mean activity. The flexibility of the software allows scientists to explore other connectivity and neuron variables apart from the ones presented as use cases. With this tool, we enable an interactive exploration of parameter spaces and a better understanding of neural network models and grapple with the crucial problem of non-unique network solutions and trajectories. In addition, we observe a reduction in turn around times for the assessment of these models, due to interactive visualization while the simulation is computed. PMID:29937723

Modeling and control of non-square MIMO system using relay feedback.

PubMed

Kalpana, D; Thyagarajan, T; Gokulraj, N

2015-11-01

This paper proposes a systematic approach for the modeling and control of non-square MIMO systems in time domain using relay feedback. Conventionally, modeling, selection of the control configuration and controller design of non-square MIMO systems are performed using input/output information of direct loop, while the output of undesired responses that bears valuable information on interaction among the loops are not considered. However, in this paper, the undesired response obtained from relay feedback test is also taken into consideration to extract the information about the interaction between the loops. The studies are performed on an Air Path Scheme of Turbocharged Diesel Engine (APSTDE) model, which is a typical non-square MIMO system, with input and output variables being 3 and 2 respectively. From the relay test response, the generalized analytical expressions are derived and these analytical expressions are used to estimate unknown system parameters and also to evaluate interaction measures. The interaction is analyzed by using Block Relative Gain (BRG) method. The model thus identified is later used to design appropriate controller to carry out closed loop studies. Closed loop simulation studies were performed for both servo and regulatory operations. Integral of Squared Error (ISE) performance criterion is employed to quantitatively evaluate performance of the proposed scheme. The usefulness of the proposed method is demonstrated on a lab-scale Two-Tank Cylindrical Interacting System (TTCIS), which is configured as a non-square system. Copyright © 2015 ISA. Published by Elsevier Ltd. All rights reserved.

Determination of optimum mounting configurations for flat-plate photovoltaic modules based on a structured field experiment and simulated results from PVFORM, a photovoltaic system performance model

NASA Astrophysics Data System (ADS)

Menicucci, D. F.

1986-01-01

The performance of a photovoltaic (PV) system is affected by its mounting configuration. The optimal configuration is unclear because of lack of experience and data. Sandia National Laboratories, Albuquerque (SNLA), has conducted a controlled field experiment to compare four types of the most common module mounting. The data from the experiment were used to verify the accuracy of PVFORM, a new computer program that simulates PV performance. PVFORM was then used to simulate the performance of identical PV modules on different mounting configurations at 10 sites throughout the US. This report describes the module mounting configurations, the experimental methods used, the specialized statistical techniques used in the analysis, and the final results of the effort. The module mounting configurations are rank ordered at each site according to their annual and seasonal energy production performance, and each is briefly discussed in terms of its advantages and disadvantages in various applications.

Convective aggregation in realistic convective-scale simulations

NASA Astrophysics Data System (ADS)

Holloway, Christopher E.

2017-06-01

To investigate the real-world relevance of idealized-model convective self-aggregation, five 15 day cases of real organized convection in the tropics are simulated. These include multiple simulations of each case to test sensitivities of the convective organization and mean states to interactive radiation, interactive surface fluxes, and evaporation of rain. These simulations are compared to self-aggregation seen in the same model configured to run in idealized radiative-convective equilibrium. Analysis of the budget of the spatial variance of column-integrated frozen moist static energy shows that control runs have significant positive contributions to organization from radiation and negative contributions from surface fluxes and transport, similar to idealized runs once they become aggregated. Despite identical lateral boundary conditions for all experiments in each case, systematic differences in mean column water vapor (CWV), CWV distribution shape, and CWV autocorrelation length scale are found between the different sensitivity runs, particularly for those without interactive radiation, showing that there are at least some similarities in sensitivities to these feedbacks in both idealized and realistic simulations (although the organization of precipitation shows less sensitivity to interactive radiation). The magnitudes and signs of these systematic differences are consistent with a rough equilibrium between (1) equalization due to advection from the lateral boundaries and (2) disaggregation due to the absence of interactive radiation, implying disaggregation rates comparable to those in idealized runs with aggregated initial conditions and noninteractive radiation. This points to a plausible similarity in the way that radiation feedbacks maintain aggregated convection in both idealized simulations and the real world.