Methods used to parameterize the spatially-explicit components of a state-and-transition simulation model

Science.gov (United States)

Sleeter, Rachel; Acevedo, William; Soulard, Christopher E.; Sleeter, Benjamin M.

2015-01-01

Spatially-explicit state-and-transition simulation models of land use and land cover (LULC) increase our ability to assess regional landscape characteristics and associated carbon dynamics across multiple scenarios. By characterizing appropriate spatial attributes such as forest age and land-use distribution, a state-and-transition model can more effectively simulate the pattern and spread of LULC changes. This manuscript describes the methods and input parameters of the Land Use and Carbon Scenario Simulator (LUCAS), a customized state-and-transition simulation model utilized to assess the relative impacts of LULC on carbon stocks for the conterminous U.S. The methods and input parameters are spatially explicit and describe initial conditions (strata, state classes and forest age), spatial multipliers, and carbon stock density. Initial conditions were derived from harmonization of multi-temporal data characterizing changes in land use as well as land cover. Harmonization combines numerous national-level datasets through a cell-based data fusion process to generate maps of primary LULC categories. Forest age was parameterized using data from the North American Carbon Program and spatially-explicit maps showing the locations of past disturbances (i.e. wildfire and harvest). Spatial multipliers were developed to spatially constrain the location of future LULC transitions. Based on distance-decay theory, maps were generated to guide the placement of changes related to forest harvest, agricultural intensification/extensification, and urbanization. We analyze the spatially-explicit input parameters with a sensitivity analysis, by showing how LUCAS responds to variations in the model input. This manuscript uses Mediterranean California as a regional subset to highlight local to regional aspects of land change, which demonstrates the utility of LUCAS at many scales and applications.

Modeling boundary-layer transition in direct and large-eddy simulations using parabolized stability equations

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Lozano-Durán, A.; Hack, M. J. P.; Moin, P.

2018-02-01

We examine the potential of the nonlinear parabolized stability equations (PSE) to provide an accurate yet computationally efficient treatment of the growth of disturbances in H-type transition to turbulence. The PSE capture the nonlinear interactions that eventually induce breakdown to turbulence and can as such identify the onset of transition without relying on empirical correlations. Since the local PSE solution at the onset of transition is a close approximation of the Navier-Stokes equations, it provides a natural inflow condition for direct numerical simulations (DNS) and large-eddy simulations (LES) by avoiding nonphysical transients. We show that a combined PSE-DNS approach, where the pretransitional region is modeled by the PSE, can reproduce the skin-friction distribution and downstream turbulent statistics from a DNS of the full domain. When the PSE are used in conjunction with wall-resolved and wall-modeled LES, the computational cost in both the laminar and turbulent regions is reduced by several orders of magnitude compared to DNS.

Monte Carlo simulations of the NJL model near the nonzero temperature phase transition

International Nuclear Information System (INIS)

Strouthos, Costas; Christofi, Stavros

2005-01-01

We present results from numerical simulations of the Nambu-Jona-Lasinio model with an SU(2)xSU(2) chiral symmetry and N c = 4,8, and 16 quark colors at nonzero temperature. We performed the simulations by utilizing the hybrid Monte Carlo and hybrid Molecular Dynamics algorithms. We show that the model undergoes a second order phase transition. The critical exponents measured are consistent with the classical 3d O(4) universality class and hence in accordance with the dimensional reduction scenario. We also show that the Ginzburg region is suppressed by a factor of 1/N c in accordance with previous analytical predictions. (author)

GENESIS - The GENEric SImulation System for Modelling State Transitions.

Science.gov (United States)

Gillman, Matthew S

2017-09-20

This software implements a discrete time Markov chain model, used to model transitions between states when the transition probabilities are known a priori . It is highly configurable; the user supplies two text files, a "state transition table" and a "config file", to the Perl script genesis.pl. Given the content of these files, the script generates a set of C++ classes based on the State design pattern, and a main program, which can then be compiled and run. The C++ code generated is based on the specification in the text files. Both multiple branching and bi-directional transitions are allowed. The software has been used to model the natural histories of colorectal cancer in Mexico. Although written primarily to model such disease processes, it can be used in any process which depends on discrete states with known transition probabilities between those states. One suitable area may be in environmental modelling. A test suite is supplied with the distribution. Due to its high degree of configurability and flexibility, this software has good re-use potential. It is stored on the Figshare repository.

Encapsulating model complexity and landscape-scale analyses of state-and-transition simulation models: an application of ecoinformatics and juniper encroachment in sagebrush steppe ecosystems

Science.gov (United States)

O'Donnell, Michael

2015-01-01

State-and-transition simulation modeling relies on knowledge of vegetation composition and structure (states) that describe community conditions, mechanistic feedbacks such as fire that can affect vegetation establishment, and ecological processes that drive community conditions as well as the transitions between these states. However, as the need for modeling larger and more complex landscapes increase, a more advanced awareness of computing resources becomes essential. The objectives of this study include identifying challenges of executing state-and-transition simulation models, identifying common bottlenecks of computing resources, developing a workflow and software that enable parallel processing of Monte Carlo simulations, and identifying the advantages and disadvantages of different computing resources. To address these objectives, this study used the ApexRMS® SyncroSim software and embarrassingly parallel tasks of Monte Carlo simulations on a single multicore computer and on distributed computing systems. The results demonstrated that state-and-transition simulation models scale best in distributed computing environments, such as high-throughput and high-performance computing, because these environments disseminate the workloads across many compute nodes, thereby supporting analysis of larger landscapes, higher spatial resolution vegetation products, and more complex models. Using a case study and five different computing environments, the top result (high-throughput computing versus serial computations) indicated an approximate 96.6% decrease of computing time. With a single, multicore compute node (bottom result), the computing time indicated an 81.8% decrease relative to using serial computations. These results provide insight into the tradeoffs of using different computing resources when research necessitates advanced integration of ecoinformatics incorporating large and complicated data inputs and models. - See more at: http

Modeling and Simulating Passenger Behavior for a Station Closure in a Rail Transit Network

Science.gov (United States)

Yin, Haodong; Han, Baoming; Li, Dewei; Wu, Jianjun; Sun, Huijun

2016-01-01

A station closure is an abnormal operational situation in which the entrances or exits of a rail transit station have to be closed for some time due to an unexpected incident. A novel approach is developed to estimate the impacts of the alternative station closure scenarios on both passenger behavioral choices at the individual level and passenger demand at the disaggregate level in a rail transit network. Therefore, the contributions of this study are two-fold: (1) A basic passenger behavior optimization model is mathematically constructed based on 0–1 integer programming to describe passengers’ responses to alternative origin station closure scenarios and destination station closure scenarios; this model also considers the availability of multi-mode transportation and the uncertain duration of the station closure; (2) An integrated solution algorithm based on the passenger simulation is developed to solve the proposed model and to estimate the effects of a station closure on passenger demand in a rail transit network. Furthermore, 13 groups of numerical experiments based on the Beijing rail transit network are performed as case studies with 2,074,267 records of smart card data. The comparisons of the model outputs and the manual survey show that the accuracy of our proposed behavior optimization model is approximately 80%. The results also show that our model can be used to capture the passenger behavior and to quantitatively estimate the effects of alternative closure scenarios on passenger flow demand for the rail transit network. Moreover, the closure duration and its overestimation greatly influence the individual behavioral choices of the affected passengers and the passenger demand. Furthermore, if the rail transit operator can more accurately estimate the closure duration (namely, as g approaches 1), the impact of the closure can be somewhat mitigated. PMID:27935963

Modeling and Simulating Passenger Behavior for a Station Closure in a Rail Transit Network.

Directory of Open Access Journals (Sweden)

Haodong Yin

Full Text Available A station closure is an abnormal operational situation in which the entrances or exits of a rail transit station have to be closed for some time due to an unexpected incident. A novel approach is developed to estimate the impacts of the alternative station closure scenarios on both passenger behavioral choices at the individual level and passenger demand at the disaggregate level in a rail transit network. Therefore, the contributions of this study are two-fold: (1 A basic passenger behavior optimization model is mathematically constructed based on 0-1 integer programming to describe passengers' responses to alternative origin station closure scenarios and destination station closure scenarios; this model also considers the availability of multi-mode transportation and the uncertain duration of the station closure; (2 An integrated solution algorithm based on the passenger simulation is developed to solve the proposed model and to estimate the effects of a station closure on passenger demand in a rail transit network. Furthermore, 13 groups of numerical experiments based on the Beijing rail transit network are performed as case studies with 2,074,267 records of smart card data. The comparisons of the model outputs and the manual survey show that the accuracy of our proposed behavior optimization model is approximately 80%. The results also show that our model can be used to capture the passenger behavior and to quantitatively estimate the effects of alternative closure scenarios on passenger flow demand for the rail transit network. Moreover, the closure duration and its overestimation greatly influence the individual behavioral choices of the affected passengers and the passenger demand. Furthermore, if the rail transit operator can more accurately estimate the closure duration (namely, as g approaches 1, the impact of the closure can be somewhat mitigated.

Modeling and Simulating Passenger Behavior for a Station Closure in a Rail Transit Network.

Science.gov (United States)

Yin, Haodong; Han, Baoming; Li, Dewei; Wu, Jianjun; Sun, Huijun

2016-01-01

A station closure is an abnormal operational situation in which the entrances or exits of a rail transit station have to be closed for some time due to an unexpected incident. A novel approach is developed to estimate the impacts of the alternative station closure scenarios on both passenger behavioral choices at the individual level and passenger demand at the disaggregate level in a rail transit network. Therefore, the contributions of this study are two-fold: (1) A basic passenger behavior optimization model is mathematically constructed based on 0-1 integer programming to describe passengers' responses to alternative origin station closure scenarios and destination station closure scenarios; this model also considers the availability of multi-mode transportation and the uncertain duration of the station closure; (2) An integrated solution algorithm based on the passenger simulation is developed to solve the proposed model and to estimate the effects of a station closure on passenger demand in a rail transit network. Furthermore, 13 groups of numerical experiments based on the Beijing rail transit network are performed as case studies with 2,074,267 records of smart card data. The comparisons of the model outputs and the manual survey show that the accuracy of our proposed behavior optimization model is approximately 80%. The results also show that our model can be used to capture the passenger behavior and to quantitatively estimate the effects of alternative closure scenarios on passenger flow demand for the rail transit network. Moreover, the closure duration and its overestimation greatly influence the individual behavioral choices of the affected passengers and the passenger demand. Furthermore, if the rail transit operator can more accurately estimate the closure duration (namely, as g approaches 1), the impact of the closure can be somewhat mitigated.

Integrating Ecosystem Carbon Dynamics into State-and-Transition Simulation Models of Land Use/Land Cover Change

Science.gov (United States)

Sleeter, B. M.; Daniel, C.; Frid, L.; Fortin, M. J.

2016-12-01

State-and-transition simulation models (STSMs) provide a general approach for incorporating uncertainty into forecasts of landscape change. Using a Monte Carlo approach, STSMs generate spatially-explicit projections of the state of a landscape based upon probabilistic transitions defined between states. While STSMs are based on the basic principles of Markov chains, they have additional properties that make them applicable to a wide range of questions and types of landscapes. A current limitation of STSMs is that they are only able to track the fate of discrete state variables, such as land use/land cover (LULC) classes. There are some landscape modelling questions, however, for which continuous state variables - for example carbon biomass - are also required. Here we present a new approach for integrating continuous state variables into spatially-explicit STSMs. Specifically we allow any number of continuous state variables to be defined for each spatial cell in our simulations; the value of each continuous variable is then simulated forward in discrete time as a stochastic process based upon defined rates of change between variables. These rates can be defined as a function of the realized states and transitions of each cell in the STSM, thus providing a connection between the continuous variables and the dynamics of the landscape. We demonstrate this new approach by (1) developing a simple IPCC Tier 3 compliant model of ecosystem carbon biomass, where the continuous state variables are defined as terrestrial carbon biomass pools and the rates of change as carbon fluxes between pools, and (2) integrating this carbon model with an existing LULC change model for the state of Hawaii, USA.

Simulation of transition crossing in LAMPF II

International Nuclear Information System (INIS)

Warren, J.L.; Thiessen, H.A.

1983-01-01

LAMPF II is the proposed rapid-cycling synchrotron that will take 0.8-GeV protons from the LAMPF linear accelerator and raise them to 32 GeV. Early design models were based on a 60-Hz cycle with 10 13 protons to be accelerated per cycle. Any reasonable magnetic lattice results in the proton beam going through a phase transition. A general accelerator-simulation code that includes the effect of longitudinal space charge, ARCHSIM, has been used to study the transition in a typical achromatic lattice. The beam remains stable through the transition

State-and-transition models: Conceptual versus simulation perspectives, usefulness and breadth of use, and land management applications

Science.gov (United States)

Provencher, Louis; Frid, Leonardo; Czembor, Christina; Morisette, Jeffrey T.

2016-01-01

State-and-Transition Simulation Modeling (STSM) is a quantitative analysis method that can consolidate a wide array of resource management issues under a “what-if” scenario exercise. STSM can be seen as an ensemble of models, such as climate models, ecological models, and economic models that incorporate human dimensions and management options. This chapter presents STSM as a tool to help synthesize information on social–ecological systems and to investigate some of the management issues associated with exotic annual Bromus species, which have been described elsewhere in this book. Definitions, terminology, and perspectives on conceptual and computer-simulated stochastic state-and-transition models are given first, followed by a brief review of past STSM studies relevant to the management of Bromus species. A detailed case study illustrates the usefulness of STSM for land management. As a whole, this chapter is intended to demonstrate how STSM can help both managers and scientists: (a) determine efficient resource allocation for monitoring nonnative grasses; (b) evaluate sources of uncertainty in model simulation results involving expert opinion, and their consequences for management decisions; and (c) provide insight into the consequences of predicted local climate change effects on ecological systems invaded by exotic annual Bromus species.

Capturing flood-to-drought transitions in regional climate model simulations

Science.gov (United States)

Anders, Ivonne; Haslinger, Klaus; Hofstätter, Michael; Salzmann, Manuela; Resch, Gernot

2017-04-01

In previous studies atmospheric cyclones have been investigated in terms of related precipitation extremes in Central Europe. Mediterranean (Vb-like) cyclones are of special relevance as they are frequently related to high atmospheric moisture fluxes leading to floods and landslides in the Alpine region. Another focus in this area is on droughts, affecting soil moisture and surface and sub-surface runoff as well. Such events develop differently depending on available pre-saturation of water in the soil. In a first step we investigated two time periods which encompass a flood event and a subsequent drought on very different time scales, one long lasting transition (2002/2003) and a rather short one between May and August 2013. In a second step we extended the investigation to the long time period 1950-2016. We focused on high spatial and temporal scales and assessed the currently achievable accuracy in the simulation of the Vb-events on one hand and following drought events on the other hand. The state-of-the-art regional climate model CCLM is applied in hindcast-mode simulating the single events described above, but also the time from 1948 to 2016 to evaluate the results from the short runs to be valid for the long time period. Besides the conventional forcing of the regional climate model at its lateral boundaries, a spectral nudging technique is applied. The simulations covering the European domain have been varied systematically different model parameters. The resulting precipitation amounts have been compared to E-OBS gridded European precipitation data set and a recent high spatially resolved precipitation data set for Austria (GPARD-6). For the drought events the Standardized Precipitation Evapotranspiration Index (SPEI), soil moisture and runoff has been investigated. Varying the spectral nudging setup helps us to understand the 3D-processes during these events, but also to identify model deficiencies. To improve the simulation of such events in the past

Numerical simulation of transitional flow on a wind turbine airfoil with RANS-based transition model

Science.gov (United States)

Zhang, Ye; Sun, Zhengzhong; van Zuijlen, Alexander; van Bussel, Gerard

2017-09-01

This paper presents a numerical investigation of transitional flow on the wind turbine airfoil DU91-W2-250 with chord-based Reynolds number Rec = 1.0 × 106. The Reynolds-averaged Navier-Stokes based transition model using laminar kinetic energy concept, namely the k - kL - ω model, is employed to resolve the boundary layer transition. Some ambiguities for this model are discussed and it is further implemented into OpenFOAM-2.1.1. The k - kL - ω model is first validated through the chosen wind turbine airfoil at the angle of attack (AoA) of 6.24° against wind tunnel measurement, where lift and drag coefficients, surface pressure distribution and transition location are compared. In order to reveal the transitional flow on the airfoil, the mean boundary layer profiles in three zones, namely the laminar, transitional and fully turbulent regimes, are investigated. Observation of flow at the transition location identifies the laminar separation bubble. The AoA effect on boundary layer transition over wind turbine airfoil is also studied. Increasing the AoA from -3° to 10°, the laminar separation bubble moves upstream and reduces in size, which is in close agreement with wind tunnel measurement.

The simulation of L-H transition in tokamak plasma using MMM95 transport model

International Nuclear Information System (INIS)

Intharat, P; Poolyarat, N; Chatthong, B; Onjun, T; Picha, R

2015-01-01

BALDUR integrative predictive modelling code together with a Multimode (MMM95) anomalous transport model is used to simulate the evolution profiles, including plasma current, temperature, density and energy in a tokamak reactor. It is found that a self - transition from low confinement mode (L-mode) to high confinement mode (H-mode) regimes can be achieved once a sufficient auxiliary heating applied to the plasma is reached. The result agrees with experimental observations from various tokamaks. A strong reduction of turbulent transport near the edge of plasma is also observed, which is related to the formation of steep radial electric field near the edge regime. From transport analysis, it appears that the resistive ballooning mode is the dominant term near the plasma edge regime, which is significantly reduced during the transition. (paper)

Macroeconomic models and energy transition

International Nuclear Information System (INIS)

Douillard, Pierre; Le Hir, Boris; Epaulard, Anne

2016-02-01

As a new policy for energy transition has just been adopted, several questions emerge about the best way to reduce CO 2 emissions, about policies which enable this reduction, and about their costs and opportunities. This note discusses the contribution macro-economic models may have in this respect, notably in the definition of policies which trigger behaviour changes, and those which support energy transition. The authors first discuss the stakes of the assessment of energy transition, and then describe macro-economic models which can be used for such an assessment, give and comment some results of simulations performed for France by using four of these models (Mesange, Numesis, ThreeME, and Imaclim-R France). The authors finally draw lessons about the way to use these models and to interpret their results within the frame of energy transition

Numerical simulation of Higgs models

International Nuclear Information System (INIS)

Jaster, A.

1995-10-01

The SU(2) Higgs and the Schwinger model on the lattice were analysed. Numerical simulations of the SU(2) Higgs model were performed to study the finite temperature electroweak phase transition. With the help of the multicanonical method the distribution of an order parameter at the phase transition point was measured. This was used to obtain the order of the phase transition and the value of the interface tension with the histogram method. Numerical simulations were also performed at zero temperature to perform renormalization. The measured values for the Wilson loops were used to determine the static potential and from this the renormalized gauge coupling. The Schwinger model was simulated at different gauge couplings to analyse the properties of the Kaplan-Shamir fermions. The prediction that the mass parameter gets only multiplicative renormalization was tested and verified. (orig.)

Polymorphic phase transitions: Macroscopic theory and molecular simulation.

Science.gov (United States)

Anwar, Jamshed; Zahn, Dirk

2017-08-01

Transformations in the solid state are of considerable interest, both for fundamental reasons and because they underpin important technological applications. The interest spans a wide spectrum of disciplines and application domains. For pharmaceuticals, a common issue is unexpected polymorphic transformation of the drug or excipient during processing or on storage, which can result in product failure. A more ambitious goal is that of exploiting the advantages of metastable polymorphs (e.g. higher solubility and dissolution rate) while ensuring their stability with respect to solid state transformation. To address these issues and to advance technology, there is an urgent need for significant insights that can only come from a detailed molecular level understanding of the involved processes. Whilst experimental approaches at best yield time- and space-averaged structural information, molecular simulation offers unprecedented, time-resolved molecular-level resolution of the processes taking place. This review aims to provide a comprehensive and critical account of state-of-the-art methods for modelling polymorph stability and transitions between solid phases. This is flanked by revisiting the associated macroscopic theoretical framework for phase transitions, including their classification, proposed molecular mechanisms, and kinetics. The simulation methods are presented in tutorial form, focusing on their application to phase transition phenomena. We describe molecular simulation studies for crystal structure prediction and polymorph screening, phase coexistence and phase diagrams, simulations of crystal-crystal transitions of various types (displacive/martensitic, reconstructive and diffusive), effects of defects, and phase stability and transitions at the nanoscale. Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic

Combining state-and-transition simulations and species distribution models to anticipate the effects of climate change

Science.gov (United States)

Miller, Brian W.; Frid, Leonardo; Chang, Tony; Piekielek, N. B.; Hansen, Andrew J.; Morisette, Jeffrey T.

2015-01-01

State-and-transition simulation models (STSMs) are known for their ability to explore the combined effects of multiple disturbances, ecological dynamics, and management actions on vegetation. However, integrating the additional impacts of climate change into STSMs remains a challenge. We address this challenge by combining an STSM with species distribution modeling (SDM). SDMs estimate the probability of occurrence of a given species based on observed presence and absence locations as well as environmental and climatic covariates. Thus, in order to account for changes in habitat suitability due to climate change, we used SDM to generate continuous surfaces of species occurrence probabilities. These data were imported into ST-Sim, an STSM platform, where they dictated the probability of each cell transitioning between alternate potential vegetation types at each time step. The STSM was parameterized to capture additional processes of vegetation growth and disturbance that are relevant to a keystone species in the Greater Yellowstone Ecosystem—whitebark pine (Pinus albicaulis). We compared historical model runs against historical observations of whitebark pine and a key disturbance agent (mountain pine beetle, Dendroctonus ponderosae), and then projected the simulation into the future. Using this combination of correlative and stochastic simulation models, we were able to reproduce historical observations and identify key data gaps. Results indicated that SDMs and STSMs are complementary tools, and combining them is an effective way to account for the anticipated impacts of climate change, biotic interactions, and disturbances, while also allowing for the exploration of management options.

Linking state-and-transition simulation and timber supply models for forest biomass production scenarios

Science.gov (United States)

Costanza, Jennifer; Abt, Robert C.; McKerrow, Alexa; Collazo, Jaime

2015-01-01

We linked state-and-transition simulation models (STSMs) with an economics-based timber supply model to examine landscape dynamics in North Carolina through 2050 for three scenarios of forest biomass production. Forest biomass could be an important source of renewable energy in the future, but there is currently much uncertainty about how biomass production would impact landscapes. In the southeastern US, if forests become important sources of biomass for bioenergy, we expect increased land-use change and forest management. STSMs are ideal for simulating these landscape changes, but the amounts of change will depend on drivers such as timber prices and demand for forest land, which are best captured with forest economic models. We first developed state-and-transition model pathways in the ST-Sim software platform for 49 vegetation and land-use types that incorporated each expected type of landscape change. Next, for the three biomass production scenarios, the SubRegional Timber Supply Model (SRTS) was used to determine the annual areas of thinning and harvest in five broad forest types, as well as annual areas converted among those forest types, agricultural, and urban lands. The SRTS output was used to define area targets for STSMs in ST-Sim under two scenarios of biomass production and one baseline, business-as-usual scenario. We show that ST-Sim output matched SRTS targets in most cases. Landscape dynamics results indicate that, compared with the baseline scenario, forest biomass production leads to more forest and, specifically, more intensively managed forest on the landscape by 2050. Thus, the STSMs, informed by forest economics models, provide important information about potential landscape effects of bioenergy production.

Linking state-and-transition simulation and timber supply models for forest biomass production scenarios

Directory of Open Access Journals (Sweden)

Jennifer K. Costanza

2015-03-01

Full Text Available We linked state-and-transition simulation models (STSMs with an economics-based timber supply model to examine landscape dynamics in North Carolina through 2050 for three scenarios of forest biomass production. Forest biomass could be an important source of renewable energy in the future, but there is currently much uncertainty about how biomass production would impact landscapes. In the southeastern US, if forests become important sources of biomass for bioenergy, we expect increased land-use change and forest management. STSMs are ideal for simulating these landscape changes, but the amounts of change will depend on drivers such as timber prices and demand for forest land, which are best captured with forest economic models. We first developed state-and-transition model pathways in the ST-Sim software platform for 49 vegetation and land-use types that incorporated each expected type of landscape change. Next, for the three biomass production scenarios, the SubRegional Timber Supply Model (SRTS was used to determine the annual areas of thinning and harvest in five broad forest types, as well as annual areas converted among those forest types, agricultural, and urban lands. The SRTS output was used to define area targets for STSMs in ST-Sim under two scenarios of biomass production and one baseline, business-as-usual scenario. We show that ST-Sim output matched SRTS targets in most cases. Landscape dynamics results indicate that, compared with the baseline scenario, forest biomass production leads to more forest and, specifically, more intensively managed forest on the landscape by 2050. Thus, the STSMs, informed by forest economics models, provide important information about potential landscape effects of bioenergy production.

Combining state-and-transition simulations and species distribution models to anticipate the effects of climate change

Directory of Open Access Journals (Sweden)

Brian W. Miller

2015-05-01

Full Text Available State-and-transition simulation models (STSMs are known for their ability to explore the combined effects of multiple disturbances, ecological dynamics, and management actions on vegetation. However, integrating the additional impacts of climate change into STSMs remains a challenge. We address this challenge by combining an STSM with species distribution modeling (SDM. SDMs estimate the probability of occurrence of a given species based on observed presence and absence locations as well as environmental and climatic covariates. Thus, in order to account for changes in habitat suitability due to climate change, we used SDM to generate continuous surfaces of species occurrence probabilities. These data were imported into ST-Sim, an STSM platform, where they dictated the probability of each cell transitioning between alternate potential vegetation types at each time step. The STSM was parameterized to capture additional processes of vegetation growth and disturbance that are relevant to a keystone species in the Greater Yellowstone Ecosystem—whitebark pine (Pinus albicaulis. We compared historical model runs against historical observations of whitebark pine and a key disturbance agent (mountain pine beetle, Dendroctonus ponderosae, and then projected the simulation into the future. Using this combination of correlative and stochastic simulation models, we were able to reproduce historical observations and identify key data gaps. Results indicated that SDMs and STSMs are complementary tools, and combining them is an effective way to account for the anticipated impacts of climate change, biotic interactions, and disturbances, while also allowing for the exploration of management options.

Ultra-dense hot low Z line transition opacity simulations

International Nuclear Information System (INIS)

Sauvan, P.; Minguez, E.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Martel, P.; Angelo, P.; Schott, R.; Philippe, F.; Leboucher-Dalimier, E.; Mancini, R.; Calisti, A.

2002-01-01

In this work two atomic physics models (the IDEFIX code using the dicenter model and the code based on parametric potentials ANALOP) have been used to calculate the opacities for bound-bound transitions in hot ultra-dense, low Z plasmas. These simulations are in connection with experiments carried out at LULI during the last two years, focused on bound-bound radiation. In this paper H-like opacities for aluminum and fluorine plasmas have been simulated, using both theoretical models, in a wide range of densities and temperatures higher than 200 eV

Construction of a kinetics model for liquid-solid transitions built from atomistic simulations

Science.gov (United States)

Benedict, Lorin; Zepeda-Ruiz, Luis; Haxhimali, Tomorr; Hamel, Sebastien; Sadigh, Babak; Chernov, Alexander; Belof, Jonathan

We discuss work in progress towards a kinetics model for dynamically-driven liquid-solid transitions built from MD simulations. The growth of solid particles within a liquid is studied for a range of conditions, and careful attention is paid to the construction of an accurate multi-phase (equilibrium) equation of state for the system under consideration, in order to provide a framework upon which the non-equilibrium physics is based. His work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Lawrence Livermore National Security, LLC.

An assessment of radiation modeling strategies in simulations of laminar to transitional, oxy-methane, diffusion flames

International Nuclear Information System (INIS)

Abdul-Sater, Hassan; Krishnamoorthy, Gautham

2013-01-01

Twenty four, laboratory scale, laminar to transitional, diffusion oxy-methane flames were simulated employing different radiation modeling options and their predictions compared against experimental measurements of: temperature, flame length and radiant fraction. The models employed were: gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model, non-adiabatic extension of the equilibrium based mixture fraction model and investigations into the effects of: the thermal boundary conditions, soot and turbulence radiation interactions (TRI). Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. Flame lengths determined through the axial profiles of OH confirmed with the experimental trends by increasing with increase in fuel-inlet Reynolds numbers and decreasing with the increase in O 2 composition in oxidizer. The temperature and flame length predictions were not sensitive to the radiative property model employed. There were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The inclusion of soot model and TRI model did not affect our predictions as a result of low soot volume fractions and the radiation emission enhancement to the temperature fluctuations being localized to the flame sheet. -- Highlights: • Twenty four, lab scale, laminar to transitional, diffusion, oxy-methane flames were simulated. • Equilibrium model adequately predicted the temperature and flame lengths. • The experimental trends in radiant fractions were replicated. • Gray and non-gray model differences in radiant fractions were amplified at low Re. • Inclusion of soot and TRI models did not affect our predictions

Biasing transition rate method based on direct MC simulation for probabilistic safety assessment

Institute of Scientific and Technical Information of China (English)

Xiao-Lei Pan; Jia-Qun Wang; Run Yuan; Fang Wang; Han-Qing Lin; Li-Qin Hu; Jin Wang

2017-01-01

Direct Monte Carlo (MC) simulation is a powerful probabilistic safety assessment method for accounting dynamics of the system.But it is not efficient at simulating rare events.A biasing transition rate method based on direct MC simulation is proposed to solve the problem in this paper.This method biases transition rates of the components by adding virtual components to them in series to increase the occurrence probability of the rare event,hence the decrease in the variance of MC estimator.Several cases are used to benchmark this method.The results show that the method is effective at modeling system failure and is more efficient at collecting evidence of rare events than the direct MC simulation.The performance is greatly improved by the biasing transition rate method.

Large eddy simulation of transitional flow in an idealized stenotic blood vessel: evaluation of subgrid scale models.

Science.gov (United States)

Pal, Abhro; Anupindi, Kameswararao; Delorme, Yann; Ghaisas, Niranjan; Shetty, Dinesh A; Frankel, Steven H

2014-07-01

In the present study, we performed large eddy simulation (LES) of axisymmetric, and 75% stenosed, eccentric arterial models with steady inflow conditions at a Reynolds number of 1000. The results obtained are compared with the direct numerical simulation (DNS) data (Varghese et al., 2007, "Direct Numerical Simulation of Stenotic Flows. Part 1. Steady Flow," J. Fluid Mech., 582, pp. 253-280). An inhouse code (WenoHemo) employing high-order numerical methods for spatial and temporal terms, along with a 2nd order accurate ghost point immersed boundary method (IBM) (Mark, and Vanwachem, 2008, "Derivation and Validation of a Novel Implicit Second-Order Accurate Immersed Boundary Method," J. Comput. Phys., 227(13), pp. 6660-6680) for enforcing boundary conditions on curved geometries is used for simulations. Three subgrid scale (SGS) models, namely, the classical Smagorinsky model (Smagorinsky, 1963, "General Circulation Experiments With the Primitive Equations," Mon. Weather Rev., 91(10), pp. 99-164), recently developed Vreman model (Vreman, 2004, "An Eddy-Viscosity Subgrid-Scale Model for Turbulent Shear Flow: Algebraic Theory and Applications," Phys. Fluids, 16(10), pp. 3670-3681), and the Sigma model (Nicoud et al., 2011, "Using Singular Values to Build a Subgrid-Scale Model for Large Eddy Simulations," Phys. Fluids, 23(8), 085106) are evaluated in the present study. Evaluation of SGS models suggests that the classical constant coefficient Smagorinsky model gives best agreement with the DNS data, whereas the Vreman and Sigma models predict an early transition to turbulence in the poststenotic region. Supplementary simulations are performed using Open source field operation and manipulation (OpenFOAM) ("OpenFOAM," http://www.openfoam.org/) solver and the results are inline with those obtained with WenoHemo.

Dealing with selection bias in educational transition models

DEFF Research Database (Denmark)

Holm, Anders; Jæger, Mads Meier

2011-01-01

This paper proposes the bivariate probit selection model (BPSM) as an alternative to the traditional Mare model for analyzing educational transitions. The BPSM accounts for selection on unobserved variables by allowing for unobserved variables which affect the probability of making educational tr...... account for selection on unobserved variables and high-quality data are both required in order to estimate credible educational transition models.......This paper proposes the bivariate probit selection model (BPSM) as an alternative to the traditional Mare model for analyzing educational transitions. The BPSM accounts for selection on unobserved variables by allowing for unobserved variables which affect the probability of making educational...... transitions to be correlated across transitions. We use simulated and real data to illustrate how the BPSM improves on the traditional Mare model in terms of correcting for selection bias and providing credible estimates of the effect of family background on educational success. We conclude that models which...

Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

International Nuclear Information System (INIS)

Apetrei, Alin Marian; Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru

2010-01-01

We apply here the Monte Carlo Metropolis method to a known atom-phonon coupling model for 1D spin transition compounds (STC). These inorganic molecular systems can switch under thermal or optical excitation, between two states in thermodynamical competition, i.e. high spin (HS) and low spin (LS). In the model, the ST units (molecules) are linked by springs, whose elastic constants depend on the spin states of the neighboring atoms, and can only have three possible values. Several previous analytical papers considered a unique average value for the elastic constants (mean-field approximation) and obtained phase diagrams and thermal hysteresis loops. Recently, Monte Carlo simulation papers, taking into account all three values of the elastic constants, obtained thermal hysteresis loops, but no phase diagrams. Employing Monte Carlo simulation, in this work we obtain the phase diagram at T=0 K, which is fully consistent with earlier analytical work; however it is more complex. The main difference is the existence of two supplementary critical curves that mark a hysteresis zone in the phase diagram. This explains the pressure hysteresis curves at low temperature observed experimentally and predicts a 'chemical' hysteresis in STC at very low temperatures. The formation and the dynamics of the domains are also discussed.

Free association transitions in models of cortical latching dynamics

International Nuclear Information System (INIS)

Russo, Eleonora; Treves, Alessandro; Kropff, Emilio; Namboodiri, Vijay M K

2008-01-01

Potts networks, in certain conditions, hop spontaneously from one discrete attractor state to another, a process we have called latching dynamics. When continuing indefinitely, latching can serve as a model of infinite recursion, which is nontrivial if the matrix of transition probabilities presents a structure, i.e. a rudimentary grammar. We show here, with computer simulations, that latching transitions cluster in a number of distinct classes: effectively random transitions between weakly correlated attractors; structured, history-dependent transitions between attractors with intermediate correlations; and oscillations between pairs of closely overlapping attractors. Each type can be described by a reduced set of equations of motion, which, once numerically integrated, matches simulations results. We propose that the analysis of such equations may offer clues on how to embed meaningful grammatical structures into more realistic models of specific recursive processes

Free association transitions in models of cortical latching dynamics

Energy Technology Data Exchange (ETDEWEB)

Russo, Eleonora; Treves, Alessandro; Kropff, Emilio [SISSA, Cognitive Neuroscience, via Beirut 4, 34014 Trieste (Italy); Namboodiri, Vijay M K [Department of Physics, IIT Bombay, Powai, Mumbai, India 400076 (India)], E-mail: russo@sissa.it, E-mail: vijay_mkn@iitb.ac.in, E-mail: ale@sissa.it, E-mail: kropff@sissa.it

2008-01-15

Potts networks, in certain conditions, hop spontaneously from one discrete attractor state to another, a process we have called latching dynamics. When continuing indefinitely, latching can serve as a model of infinite recursion, which is nontrivial if the matrix of transition probabilities presents a structure, i.e. a rudimentary grammar. We show here, with computer simulations, that latching transitions cluster in a number of distinct classes: effectively random transitions between weakly correlated attractors; structured, history-dependent transitions between attractors with intermediate correlations; and oscillations between pairs of closely overlapping attractors. Each type can be described by a reduced set of equations of motion, which, once numerically integrated, matches simulations results. We propose that the analysis of such equations may offer clues on how to embed meaningful grammatical structures into more realistic models of specific recursive processes.

Implementation of a roughness element to trip transition in large-eddy simulation

Science.gov (United States)

Boudet, J.; Monier, J.-F.; Gao, F.

2015-02-01

In aerodynamics, the laminar or turbulent regime of a boundary layer has a strong influence on friction or heat transfer. In practical applications, it is sometimes necessary to trip the transition to turbulent, and a common way is by use of a roughness element ( e.g. a step) on the wall. The present paper is concerned with the numerical implementation of such a trip in large-eddy simulations. The study is carried out on a flat-plate boundary layer configuration, with Reynolds number Rex=1.3×106. First, this work brings the opportunity to introduce a practical methodology to assess convergence in large-eddy simulations. Second, concerning the trip implementation, a volume source term is proposed and is shown to yield a smoother and faster transition than a grid step. Moreover, it is easier to implement and more adaptable. Finally, two subgrid-scale models are tested: the WALE model of Nicoud and Ducros ( Flow Turbul. Combust., vol. 62, 1999) and the shear-improved Smagorinsky model of Lévêque et al. ( J. Fluid Mech., vol. 570, 2007). Both models allow transition, but the former appears to yield a faster transition and a better prediction of friction in the turbulent regime.

Computational Fluid Dynamics (CFD) Simulation of Hypersonic Turbine-Based Combined-Cycle (TBCC) Inlet Mode Transition

Science.gov (United States)

Slater, John W.; Saunders, John D.

2010-01-01

Methods of computational fluid dynamics were applied to simulate the aerodynamics within the turbine flowpath of a turbine-based combined-cycle propulsion system during inlet mode transition at Mach 4. Inlet mode transition involved the rotation of a splitter cowl to close the turbine flowpath to allow the full operation of a parallel dual-mode ramjet/scramjet flowpath. Steady-state simulations were performed at splitter cowl positions of 0deg, -2deg, -4deg, and -5.7deg, at which the turbine flowpath was closed half way. The simulations satisfied one objective of providing a greater understanding of the flow during inlet mode transition. Comparisons of the simulation results with wind-tunnel test data addressed another objective of assessing the applicability of the simulation methods for simulating inlet mode transition. The simulations showed that inlet mode transition could occur in a stable manner and that accurate modeling of the interactions among the shock waves, boundary layers, and porous bleed regions was critical for evaluating the inlet static and total pressures, bleed flow rates, and bleed plenum pressures. The simulations compared well with some of the wind-tunnel data, but uncertainties in both the windtunnel data and simulations prevented a formal evaluation of the accuracy of the simulation methods.

How Models Simulate the Radiative Effect in the Transition Zone of the Aerosol-Cloud Continuum

Science.gov (United States)

Calbo Angrill, J.; González, J. A.; Long, C. N.; McComiskey, A. C.

2017-12-01

Several studies have pointed towards dealing with clouds and aerosols as two manifestations of what is essentially the same physical phenomenon: a suspension of tiny particles in the air. Although the two extreme cases (i.e., pure aerosol and well-defined cloud) are easily distinguished, and obviously produce different radiative effects, there are many situations in the transition (or "twilight") zone. In a recent paper [Calbó et al., Atmos. Res. 2017, j.atmosres.2017.06.010], the authors of the current communication estimated that about 10% of time there might be a suspension of particles in the air that is difficult to distinguish as either cloud or aerosol. Radiative transfer models, however, simulate the effect of clouds and aerosols with different modules, routines, or parameterizations. In this study, we apply a sensitivity analysis approach to assess the ability of two radiative transfer models (SBDART and RRTM) in simulating the radiative effect of a suspension of particles with characteristics in the boundary between cloud and aerosol. We simulate this kind of suspension either in "cloud mode" or in "aerosol mode" and setting different values of optical depth, droplet size, water path, aerosol type, cloud height, etc. Irradiances both for solar and infrared bands are studied, both at ground level and at the top of the atmosphere, and all analyses are repeated for different solar zenith angles. We obtain that (a) water clouds and ice clouds have similar radiative effects if they have the same optical depth; (b) the spread of effects regarding different aerosol type/aerosol characteristics is remarkable; (c) radiative effects of an aerosol layer and of a cloud layer are different, even if they have similar optical depth; (d) for a given effect on the diffuse component, the effect on the direct component is usually greater (more extinction of direct beam) by aerosols than by clouds; (e) radiative transfer models are somewhat limited when simulating the

Correlation-based Transition Modeling for External Aerodynamic Flows

Science.gov (United States)

Medida, Shivaji

Conventional turbulence models calibrated for fully turbulent boundary layers often over-predict drag and heat transfer on aerodynamic surfaces with partially laminar boundary layers. A robust correlation-based model is developed for use in Reynolds-Averaged Navier-Stokes simulations to predict laminar-to-turbulent transition onset of boundary layers on external aerodynamic surfaces. The new model is derived from an existing transition model for the two-equation k-omega Shear Stress Transport (SST) turbulence model, and is coupled with the one-equation Spalart-Allmaras (SA) turbulence model. The transition model solves two transport equations for intermittency and transition momentum thickness Reynolds number. Experimental correlations and local mean flow quantities are used in the model to account for effects of freestream turbulence level and pressure gradients on transition onset location. Transition onset is triggered by activating intermittency production using a vorticity Reynolds number criterion. In the new model, production and destruction terms of the intermittency equation are modified to improve consistency in the fully turbulent boundary layer post-transition onset, as well as ensure insensitivity to freestream eddy viscosity value specified in the SA model. In the original model, intermittency was used to control production and destruction of turbulent kinetic energy. Whereas, in the new model, only the production of eddy viscosity in SA model is controlled, and the destruction term is not altered. Unlike the original model, the new model does not use an additional correction to intermittency for separation-induced transition. Accuracy of drag predictions are improved significantly with the use of the transition model for several two-dimensional single- and multi-element airfoil cases over a wide range of Reynolds numbers. The new model is able to predict the formation of stable and long laminar separation bubbles on low-Reynolds number airfoils that

Comparison of approximations to the transition rate in the DDHMS preequilibrium model

International Nuclear Information System (INIS)

Brito, L.; Carlson, B.V.

2014-01-01

The double differential hybrid Monte Carlo simulation model (DDHMS) originally used exciton model densities and transition densities with approximate angular distributions obtained using linear momentum conservation. Because the model uses only the simplest transition rates, calculations using more complex approximations to these are still viable. We compare calculations using the original approximation to one using a nonrelativistic Fermi gas transition densities with the approximate angular distributions and with exact nonrelativistic and relativistic transition transition densities. (author)

Application of renormalization group theory to the large-eddy simulation of transitional boundary layers

Science.gov (United States)

Piomelli, Ugo; Zang, Thomas A.; Speziale, Charles G.; Lund, Thomas S.

1990-01-01

An eddy viscosity model based on the renormalization group theory of Yakhot and Orszag (1986) is applied to the large-eddy simulation of transition in a flat-plate boundary layer. The simulation predicts with satisfactory accuracy the mean velocity and Reynolds stress profiles, as well as the development of the important scales of motion. The evolution of the structures characteristic of the nonlinear stages of transition is also predicted reasonably well.

MODELING THE TRANSITION CURVE ON A LIMITED TERAIN

Directory of Open Access Journals (Sweden)

V. D. Borisenko

2017-04-01

Full Text Available Purpose. Further development of the method of geometric modelling of transition curves, which are placed between rectilinear and circular sections of railway tracks and are created in localities, the relief of which causes certain restrictions on the size of the transition curves of the railway track. Methodology. The equation of the transition curve is taken in parametric form, in which the length of the arc of the modelled curve is used as a parameter. As initial data in the modelling of the transition curve, the coordinates of its initial point and the angle of inclination in it are tangent, the radius of the circumference of the circular section and the parameter that is used as a constraint when placing a section of the railway track. The transition curve is modelled under the condition that the distribution of its curvature from the length of the arc - the natural parameter - is described by a cubic dependence. This dependence contains four unknown coefficients; the unknown is also the length of the arc. The coefficients of the cubic dependence and the length of the arc of the transition curve, the coordinates of its end point, the angle of inclination in it of the tangent are determined during the simulation of the transition curve. The application of boundary conditions and methods of differential geometry with respect to the distribution of the slope angle of the tangent to the simulated curve from the initial to the end points of the transition curve and the calculation of the coordinates of the end point of the curve allows us to reduce the problem of modelling the transition curve to determine the arc length of this curve. Directly the length of the transition curve is in the process of minimizing the deviation of the circumference of the circular path from its current value obtained when searching for the arc length. Findings. As a result of the computational experiment, the possibility of modelling a transition curve between a

Simulation of Instability at Transition Energy with a New Impedance Model for CERN PS

CERN Document Server

Wang, Na; Biancacci, Nicolo; Migliorati, Mauro; Persichelli, Serena; Sterbini, Guido

2016-01-01

Instabilities driven by the transverse impedance are proven to be one of the limitations for the high intensity reach of the CERN PS. Since several years, fast single bunch vertical instability at transition energy has been observed with the high intensity bunch serving the neu-tron Time-of-Flight facility (n-ToF). In order to better understand the instability mechanism, a dedicated meas-urement campaign took place. The results were compared with macro-particle simulations with PyHEADTAIL based on the new impedance model developed for the PS. Instability threshold and growth rate for different longitu-dinal emittances and beam intensities were studied.

Numerical Simulations of Hypersonic Boundary Layer Transition

Science.gov (United States)

Bartkowicz, Matthew David

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

Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

NARCIS (Netherlands)

Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

2007-01-01

A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

Application of the algebraic RNG model for transition simulation. [renormalization group theory

Science.gov (United States)

Lund, Thomas S.

1990-01-01

The algebraic form of the RNG model of Yakhot and Orszag (1986) is investigated as a transition model for the Reynolds averaged boundary layer equations. It is found that the cubic equation for the eddy viscosity contains both a jump discontinuity and one spurious root. A yet unpublished transformation to a quartic equation is shown to remove the numerical difficulties associated with the discontinuity, but only at the expense of merging both the physical and spurious root of the cubic. Jumps between the branches of the resulting multiple-valued solution are found to lead to oscillations in flat plate transition calculations. Aside from the oscillations, the transition behavior is qualitatively correct.

Chapter 3: Simulating fire hazard across landscapes through time: integrating state-and-transition models with the Fuel Characteristic Classification System

Science.gov (United States)

Jessica E. Halofsky; Stephanie K. Hart; Miles A. Hemstrom; Joshua S. Halofsky; Morris C. Johnson

2014-01-01

Information on the effects of management activities such as fuel reduction treatments and of processes such as vegetation growth and disturbance on fire hazard can help land managers prioritize treatments across a landscape to best meet management goals. State-and-transition models (STMs) allow landscape-scale simulations that incorporate effects of succession,...

Modeling boundary-layer transition in DNS and LES using Parabolized Stability Equations

Science.gov (United States)

Lozano-Duran, Adrian; Hack, M. J. Philipp; Moin, Parviz

2016-11-01

The modeling of the laminar region and the prediction of the point of transition remain key challenges in the numerical simulation of boundary layers. The issue is of particular relevance for wall-modeled large eddy simulations which require 10 to 100 times higher grid resolution in the thin laminar region than in the turbulent regime. Our study examines the potential of the nonlinear parabolized stability equations (PSE) to provide an accurate, yet computationally efficient treatment of the growth of disturbances in the pre-transitional flow regime. The PSE captures the nonlinear interactions that eventually induce breakdown to turbulence, and can as such identify the onset of transition without relying on empirical correlations. Since the local PSE solution at the point of transition is the solution of the Navier-Stokes equations, it provides a natural inflow condition for large eddy and direct simulations by avoiding unphysical transients. We show that in a classical H-type transition scenario, a combined PSE/DNS approach can reproduce the skin-friction distribution obtained in reference direct numerical simulations. The computational cost in the laminar region is reduced by several orders of magnitude. Funded by the Air Force Office of Scientific Research.

Tetrahedral ↔ octahedral network structure transition in simulated vitreous SiO2

International Nuclear Information System (INIS)

Vo Van Hoang; Nguyen Trung Hai; Hoang Zung

2006-01-01

By using molecular dynamics (MD) simulations we found a transition from a tetrahedral to an octahedral network structure in an amorphous SiO 2 model under compression from 2.20 to 5.35 g/cm 3 . And on heating of a high density amorphous (hda) model of 5.35 g/cm 3 at zero pressure, the structure transforms to a low density amorphous (lda) form. Simulations were done in a model containing 3000 particles under periodic boundary conditions with interatomic potentials which have a weak Coulomb interaction and a Morse type short-range interaction

Main ring transition crossing simulations

International Nuclear Information System (INIS)

Kourbanis, I.; Ng, King-Yuen.

1990-10-01

We used ESME to simulate transition crossing in the Main Ring (MR). For the simulations, we followed the MR 29 cycle used currently for bar p production with a flat top of 120 GeV. In Sect. II, some inputs are discussed. In Sect. III, we present simulations with space charge turned off so that the effect of nonlinearity can be studied independently. When space charge is turned on in Sect. IV, we are faced with the problem of statistical errors due to binning, an analysis of which is given in the Appendices. Finally in Sects. V and VI, the results of simulations with space charge are presented and compared with the experimental measurements. 7 refs., 6 figs

Role of secondary instability theory and parabolized stability equations in transition modeling

Science.gov (United States)

El-Hady, Nabil M.; Dinavahi, Surya P.; Chang, Chau-Lyan; Zang, Thomas A.

1993-01-01

In modeling the laminar-turbulent transition region, the designer depends largely on benchmark data from experiments and/or direct numerical simulations that are usually extremely expensive. An understanding of the evolution of the Reynolds stresses, turbulent kinetic energy, and quantifies in the transport equations like the dissipation and production is essential in the modeling process. The secondary instability theory and the parabolized stability equations method are used to calculate these quantities, which are then compared with corresponding quantities calculated from available direct numerical simulation data for the incompressible boundary-layer flow of laminar-turbulent transition conditions. The potential of the secondary instability theory and the parabolized stability equations approach in predicting these quantities is discussed; results indicate that inexpensive data that are useful for transition modeling in the early stages of the transition region can be provided by these tools.

Generalized transport model for phase transition with memory

International Nuclear Information System (INIS)

Chen, Chi; Ciucci, Francesco

2013-01-01

A general model for phenomenological transport in phase transition is derived, which extends Jäckle and Frisch model of phase transition with memory and the Cahn–Hilliard model. In addition to including interfacial energy to account for the presence of interfaces, we introduce viscosity and relaxation contributions, which result from incorporating memory effect into the driving potential. Our simulation results show that even without interfacial energy term, the viscous term can lead to transient diffuse interfaces. From the phase transition induced hysteresis, we discover different energy dissipation mechanism for the interfacial energy and the viscosity effect. In addition, by combining viscosity and interfacial energy, we find that if the former dominates, then the concentration difference across the phase boundary is reduced; conversely, if the interfacial energy is greater then this difference is enlarged.

Boundary-layer transition prediction using a simplified correlation-based model

Directory of Open Access Journals (Sweden)

Xia Chenchao

2016-02-01

Full Text Available This paper describes a simplified transition model based on the recently developed correlation-based γ-Reθt transition model. The transport equation of transition momentum thickness Reynolds number is eliminated for simplicity, and new transition length function and critical Reynolds number correlation are proposed. The new model is implemented into an in-house computational fluid dynamics (CFD code and validated for low and high-speed flow cases, including the zero pressure flat plate, airfoils, hypersonic flat plate and double wedge. Comparisons between the simulation results and experimental data show that the boundary-layer transition phenomena can be reasonably illustrated by the new model, which gives rise to significant improvements over the fully laminar and fully turbulent results. Moreover, the new model has comparable features of accuracy and applicability when compared with the original γ-Reθt model. In the meantime, the newly proposed model takes only one transport equation of intermittency factor and requires fewer correlations, which simplifies the original model greatly. Further studies, especially on separation-induced transition flows, are required for the improvement of the new model.

Individual and Synergetic Effects of Transit Service Improvement Strategies : Simulation and Validation

NARCIS (Netherlands)

West, J; Cats, O.

2017-01-01

Assessment of transit service improvements such as bus lanes, allowing boarding through all doors, and headway-based holding control requires detailed simulation capabilities. However, because the usage of models advanced enough to simultaneously analyze physical and operational measures has been

Calibration of a γ- Re θ transition model and its application in low-speed flows

Science.gov (United States)

Wang, YunTao; Zhang, YuLun; Meng, DeHong; Wang, GunXue; Li, Song

2014-12-01

The prediction of laminar-turbulent transition in boundary layer is very important for obtaining accurate aerodynamic characteristics with computational fluid dynamic (CFD) tools, because laminar-turbulent transition is directly related to complex flow phenomena in boundary layer and separated flow in space. Unfortunately, the transition effect isn't included in today's major CFD tools because of non-local calculations in transition modeling. In this paper, Menter's γ- Re θ transition model is calibrated and incorporated into a Reynolds-Averaged Navier-Stokes (RANS) code — Trisonic Platform (TRIP) developed in China Aerodynamic Research and Development Center (CARDC). Based on the experimental data of flat plate from the literature, the empirical correlations involved in the transition model are modified and calibrated numerically. Numerical simulation for low-speed flow of Trapezoidal Wing (Trap Wing) is performed and compared with the corresponding experimental data. It is indicated that the γ- Re θ transition model can accurately predict the location of separation-induced transition and natural transition in the flow region with moderate pressure gradient. The transition model effectively imporves the simulation accuracy of the boundary layer and aerodynamic characteristics.

Development and validation of rear impact computer simulation model of an adult manual transit wheelchair with a seated occupant.

Science.gov (United States)

Salipur, Zdravko; Bertocci, Gina

2010-01-01

It has been shown that ANSI WC19 transit wheelchairs that are crashworthy in frontal impact exhibit catastrophic failures in rear impact and may not be able to provide stable seating support and thus occupant protection for the wheelchair occupant. Thus far only limited sled test and computer simulation data have been available to study rear impact wheelchair safety. Computer modeling can be used as an economic and comprehensive tool to gain critical knowledge regarding wheelchair integrity and occupant safety. This study describes the development and validation of a computer model simulating an adult wheelchair-seated occupant subjected to a rear impact event. The model was developed in MADYMO and validated rigorously using the results of three similar sled tests conducted to specifications provided in the draft ISO/TC 173 standard. Outcomes from the model can provide critical wheelchair loading information to wheelchair and tiedown manufacturers, resulting in safer wheelchair designs for rear impact conditions. (c) 2009 IPEM. Published by Elsevier Ltd. All rights reserved.

Transition Heat Transfer Modeling Based on the Characteristics of Turbulent Spots

Science.gov (United States)

Simon, Fred; Boyle, Robert

1998-01-01

While turbulence models are being developed which show promise for simulating the transition region on a turbine blade or vane, it is believed that the best approach with the greatest potential for practical use is the use of models which incorporate the physics of turbulent spots present in the transition region. This type of modeling results in the prediction of transition region intermittency which when incorporated in turbulence models give a good to excellent prediction of the transition region heat transfer. Some models are presented which show how turbulent spot characteristics and behavior can be employed to predict the effect of pressure gradient and Mach number on the transition region. The models predict the spot formation rate which is needed, in addition to the transition onset location, in the Narasimha concentrated breakdown intermittency equation. A simplified approach is taken for modeling turbulent spot growth and interaction in the transition region which utilizes the turbulent spot variables governing transition length and spot generation rate. The models are expressed in terms of spot spreading angle, dimensionless spot velocity, dimensionless spot area, disturbance frequency and Mach number. The models are used in conjunction with a computer code to predict the effects of pressure gradient and Mach number on the transition region and compared with VKI experimental turbine data.

Advances in simulating non-congruent phase transitions of hyperstoichiometric uranium dioxide fuel

International Nuclear Information System (INIS)

Welland, M.J.; Thompson, W.T.; Lewis, B.J.

2007-01-01

A model is being developed to simulate UO 2 at very high temperatures incorporating the effects of non-congruent phase transitions. In particular, the melting transformation and the possible 'Λ-transition' is being investigated to help support the design and analysis of experimental work being conducted as part of nuclear safety research. This work includes the interpretation of the behaviour of operating CANDU fuel under upset conditions, where centerline melting may potentially occur (particularly if the fuel is oxidized). The model presented here numerically solves a system of coupled nonlinear differential equations as derived from fundamental principles. The results of the model present here compare well against laser flash experiments in recently published literature. (author)

Bifurcation analysis and dimension reduction of a predator-prey model for the L-H transition

DEFF Research Database (Denmark)

Dam, Magnus; Brøns, Morten; Juul Rasmussen, Jens

2013-01-01

The L-H transition denotes a shift to an improved confinement state of a toroidal plasma in a fusion reactor. A model of the L-H transition is required to simulate the time dependence of tokamak discharges that include the L-H transition. A 3-ODE predator-prey type model of the L-H transition...

Simulation and evaluation of urban rail transit network based on multi-agent approach

Directory of Open Access Journals (Sweden)

Xiangming Yao

2013-03-01

Full Text Available Purpose: Urban rail transit is a complex and dynamic system, which is difficult to be described in a global mathematical model for its scale and interaction. In order to analyze the spatial and temporal characteristics of passenger flow distribution and evaluate the effectiveness of transportation strategies, a new and comprehensive method depicted such dynamic system should be given. This study therefore aims at using simulation approach to solve this problem for subway network. Design/methodology/approach: In this thesis a simulation model based on multi-agent approach has been proposed, which is a well suited method to design complex systems. The model includes the specificities of passengers’ travelling behaviors and takes into account of interactions between travelers and trains. Findings: Research limitations/implications: We developed an urban rail transit simulation tool for verification of the validity and accuracy of this model, using real passenger flow data of Beijing subway network to take a case study, results show that our simulation tool can be used to analyze the characteristic of passenger flow distribution and evaluate operation strategies well. Practical implications: The main implications of this work are to provide decision support for traffic management, making train operation plan and dispatching measures in emergency. Originality/value: A new and comprehensive method to analyze and evaluate subway network is presented, accuracy and computational efficiency of the model has been confirmed and meet with the actual needs for large-scale network.

Recent developments in the super transition array model for spectral simulation of LTE plasmas

International Nuclear Information System (INIS)

Bar-Shalom, A.; Oreg, J.; Goldstein, W.H.

1992-01-01

Recently developed sub-picosecond pulse lasers have been used to create hot, near solid density plasmas. Since these plasmas are nearly in local thermodynamic equilibrium (LTE), their emission spectra involve a huge number of populated configurations. A typical spectrum is a combination of many unresolved clusters of emission, each containing an immense number of overlapping, unresolvable bound-bound and bound-free transitions. Under LTE, or near LTE conditions, traditional detailed configuration or detailed term spectroscopic models are not capable of handling the vast number of transitions involved. The average atom (AA) model, on the other hand, accounts for all relevant transitions, but in an oversimplified fashion that ignores all spectral structure. The Super Transition Array (STA) model, which has been developed in recent years, combines the simplicity and comprehensiveness of the AA model with the accuracy of detailed term accounting. The resolvable structure of spectral clusters is revealed by successively increasing the number of distinct STA's, until convergence is attained. The limit of this procedure is a detailed unresolved transition array (UTA) spectrum, with a term-broadened line for each accessible configuration-to-configuration transition, weighted by the relevant Boltzman population. In practice, this UTA spectrum is actually obtained using only a few thousand to tens of thousands of STA's (as opposed, typically, to billions of UTAs). The central result of STA theory is a set of formulas for the moments (total intensity, average transition energy, variance) of an STA. In calculating the moments, detailed relativistic first order quantum transition energies and probabilities are used. The energy appearing in the Boltzman factor associated with each level in a superconfiguration is the zero order result corrected by a superconfiguration averaged first order correction. Examples and application to recent measurements are presented

Simulating the Seismic Signal of Phase Transitions in the Deepest Mantle (Invited)

Science.gov (United States)

Walker, A.; Dobson, D. P.; Nowacki, A.; Wookey, J. M.; Forte, A. M.; Kendall, J. M.

2013-12-01

The discovery of the perovskite to post-perovskite phase transition in (Mg,Fe)SiO3 explains many of the seismic observations of the lowermost mantle including the presence of multiple seismic discontinuities and significant seismic anisotropy. However, the explanations of many detailed features remain elusive. The recent discovery of a topotactic relationship between the orientation of perovskite and post-perovskite crystals in a partially transformed analogue opens the possibility of texture inheritance through the phase transition [1]. This must be captured in simulations designed to explain the anisotropy of the lowermost mantle, especially those which link mantle dynamics with seismic observations. We have extended our previous work linking models of flow in the lowermost mantle with simulations of texture development and predictions of seismic anisotropy [2] to account for the topotaxy between perovskite and post-perovskite. In particular, we compare four cases: (1) As in [2], anisotropy is only generated in post-perovskite by dislocation mediated deformation dominated by one of a number of slip systems, phase transitions destroy texture and ferropericlase and perovskite dominated rocks are isotropic. (2) Although phase transitions destroy texture, ferropericlase and/or perovskite deform by dislocation motion permitting the generation of seismic anisotropy in warmer regions of the mantle where post-perovskite is unstable. We account for the possibility of the inversion of slip-system activities in ferropericlase at high pressure as suggested by models of dislocation motion based on atomic scale simulations [3]. (3) Allow texture development by dislocation motion in perovskite and post-perovskite and texture inheritance through phase transitions by the mechanism described in [1]. However, we assume that the bulk of the lower mantle deforms by a mechanism that does not lead to the development of texture and so begin the simulation from a random distribution of

Validating clustering of molecular dynamics simulations using polymer models

Directory of Open Access Journals (Sweden)

Phillips Joshua L

2011-11-01

Full Text Available Abstract Background Molecular dynamics (MD simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our

Numerical simulation of transitions between back discharge regimes

International Nuclear Information System (INIS)

Jansky, Jaroslav; Lemont, Florent; Bessieres, Delphine; Paillol, Jean

2014-01-01

This paper presents numerical simulations of transitions between back discharge regimes. Back discharge refers to any discharge initiated at or near a dielectric layer covering a passive electrode. In this work, a pinhole in a dielectric layer on a plane anode serves as a model for back discharge activity. We have studied transitions between back discharge regimes by varying the surface charge density on the dielectric layer and the electric field in front of the pinhole. From the variation of these two independent parameters, the back discharge regimes have been depicted as a mode diagram inspired by the experimental study of Masuda and Mizuno. The resulting diagram includes the different discharge regimes that are commonly observed in experiments. The propagation of a positive ionizing wave inside the pinhole toward its edge, and the resulting formation of a plasma zone at its exit constitute the onset stage of back discharge. From this stage, the transitions to volume discharge or surface discharge can occur. The volume discharge regime consists of the propagation of a discharge in space toward the cathode which can be superimposed with the propagation of a discharge above the dielectric layer surface. The diagram reveals the conditions for transitions between back discharge regimes. (authors)

A state-and-transition simulation modeling approach for estimating the historical range of variability

Directory of Open Access Journals (Sweden)

Kori Blankenship

2015-04-01

Full Text Available Reference ecological conditions offer important context for land managers as they assess the condition of their landscapes and provide benchmarks for desired future conditions. State-and-transition simulation models (STSMs are commonly used to estimate reference conditions that can be used to evaluate current ecosystem conditions and to guide land management decisions and activities. The LANDFIRE program created more than 1,000 STSMs and used them to assess departure from a mean reference value for ecosystems in the United States. While the mean provides a useful benchmark, land managers and researchers are often interested in the range of variability around the mean. This range, frequently referred to as the historical range of variability (HRV, offers model users improved understanding of ecosystem function, more information with which to evaluate ecosystem change and potentially greater flexibility in management options. We developed a method for using LANDFIRE STSMs to estimate the HRV around the mean reference condition for each model state in ecosystems by varying the fire probabilities. The approach is flexible and can be adapted for use in a variety of ecosystems. HRV analysis can be combined with other information to help guide complex land management decisions.

A Spalart-Allmaras local correlation-based transition model for Thermo-fuid dynamics

Science.gov (United States)

D'Alessandro, V.; Garbuglia, F.; Montelpare, S.; Zoppi, A.

2017-11-01

The study of innovative energy systems often involves complex fluid flows problems and the Computational Fluid-Dynamics (CFD) is one of the main tools of analysis. It is important to put in evidence that in several energy systems the flow field experiences the laminar-to-turbulent transition. Direct Numerical Simulations (DNS) or Large Eddy Simulation (LES) are able to predict the flow transition but they are still inapplicable to the study of real problems due to the significant computational resources requirements. Differently standard Reynolds Averaged Navier Stokes (RANS) approaches are not always reliable since they assume a fully turbulent regime. In order to overcome this drawback in the recent years some locally formulated transition RANS models have been developed. In this work, we present a local correlation-based transition approach adding two equations that control the laminar-toturbulent transition process -γ and \\[\\overset{}{\\mathop{{{\\operatorname{Re}}θ, \\text{t}}}} \\] - to the well-known Spalart-Allmaras (SA) turbulence model. The new model was implemented within OpenFOAM code. The energy equation is also implemented in order to evaluate the model performance in thermal-fluid dynamics applications. In all the considered cases a very good agreement between numerical and experimental data was observed.

Exact simulation of conditioned Wright-Fisher models.

Science.gov (United States)

Zhao, Lei; Lascoux, Martin; Waxman, David

2014-12-21

Forward and backward simulations play an increasing role in population genetics, in particular when inferring the relative importance of evolutionary forces. It is therefore important to develop fast and accurate simulation methods for general population genetics models. Here we present an exact simulation method that generates trajectories of an allele׳s frequency in a finite population, as described by a general Wright-Fisher model. The method generates conditioned trajectories that start from a known frequency at a known time, and which achieve a specific final frequency at a known final time. The simulation method applies irrespective of the smallness of the probability of the transition between the initial and final states, because it is not based on rejection of trajectories. We illustrate the method on several different populations where a Wright-Fisher model (or related) applies, namely (i) a locus with 2 alleles, that is subject to selection and mutation; (ii) a locus with 3 alleles, that is subject to selection; (iii) a locus in a metapopulation consisting of two subpopulations of finite size, that are subject to selection and migration. The simulation method allows the generation of conditioned trajectories that can be used for the purposes of visualisation, the estimation of summary statistics, and the development/testing of new inferential methods. The simulated trajectories provide a very simple approach to estimating quantities that cannot easily be expressed in terms of the transition matrix, and can be applied to finite Markov chains other than the Wright-Fisher model. Copyright © 2014 Elsevier Ltd. All rights reserved.

Calibration of the 7—Equation Transition Model for High Reynolds Flows at Low Mach

Science.gov (United States)

Colonia, S.; Leble, V.; Steijl, R.; Barakos, G.

2016-09-01

The numerical simulation of flows over large-scale wind turbine blades without considering the transition from laminar to fully turbulent flow may result in incorrect estimates of the blade loads and performance. Thanks to its relative simplicity and promising results, the Local-Correlation based Transition Modelling concept represents a valid way to include transitional effects into practical CFD simulations. However, the model involves coefficients that need tuning. In this paper, the γ—equation transition model is assessed and calibrated, for a wide range of Reynolds numbers at low Mach, as needed for wind turbine applications. An aerofoil is used to evaluate the original model and calibrate it; while a large scale wind turbine blade is employed to show that the calibrated model can lead to reliable solutions for complex three-dimensional flows. The calibrated model shows promising results for both two-dimensional and three-dimensional flows, even if cross-flow instabilities are neglected.

Two-Dimensional Wetting Transition Modeling with the Potts Model

Science.gov (United States)

Lopes, Daisiane M.; Mombach, José C. M.

2017-12-01

A droplet of a liquid deposited on a surface structured in pillars may have two states of wetting: (1) Cassie-Baxter (CB), the liquid remains on top of the pillars, also known as heterogeneous wetting, or (2) Wenzel, the liquid fills completely the cavities of the surface, also known as homogeneous wetting. Studies show that between these two states, there is an energy barrier that, when overcome, results in the transition of states. The transition can be achieved by changes in geometry parameters of the surface, by vibrations of the surface or by evaporation of the liquid. In this paper, we present a comparison of two-dimensional simulations of the Cassie-Wenzel transition on pillar-structured surfaces using the cellular Potts model (CPM) with studies performed by Shahraz et al. In our work, we determine a transition diagram by varying the surface parameters such as the interpillar distance ( G) and the pillar height ( H). Our results were compared to those obtained by Shahraz et al. obtaining good agreement.

The democracy ochlocracy dictatorship transition in the Sznajd model and in the Ising model

Science.gov (United States)

Schneider, Johannes J.; Hirtreiter, Christian

2005-08-01

Since its introduction in 2000, the Sznajd model has been assumed to simulate a democratic community with two parties. The main flaw in this model is that a Sznajd system freezes in the long term in a non-democratic state, which can be either a dictatorship or a stalemate configuration. Here we show that the Sznajd model has better to be considered as a transition model, transferring a democratic system already at the beginning of a simulation via an ochlocratic scenario, i.e., a regime in which several mobs rule, to a dictatorship, thus reproducing the corresponding Aristotelian theory.

Numerical Simulations of Hyperfine Transitions of Antihydrogen

CERN Document Server

Kolbinger, B.; Diermaier, M.; Lehner, S.; Malbrunot, C.; Massiczek, O.; Sauerzopf, C.; Simon, M.C.; Widmann, E.

2015-02-04

One of the ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration's goals is the measurement of the ground state hyperfine transition frequency in antihydrogen, the antimatter counterpart of one of the best known systems in physics. This high precision experiment yields a sensitive test of the fundamental symmetry of CPT. Numerical simulations of hyperfine transitions of antihydrogen atoms have been performed providing information on the required antihydrogen events and the achievable precision.

Numerical simulations of hyperfine transitions of antihydrogen

Energy Technology Data Exchange (ETDEWEB)

Kolbinger, B., E-mail: bernadette.kolbinger@oeaw.ac.at; Capon, A.; Diermaier, M.; Lehner, S. [Stefan Meyer Institute for Subatomic Physics, Austrian Academy of Sciences (Austria); Malbrunot, C. [CERN (Switzerland); Massiczek, O.; Sauerzopf, C.; Simon, M. C.; Widmann, E. [Stefan Meyer Institute for Subatomic Physics, Austrian Academy of Sciences (Austria)

2015-08-15

One of the ASACUSA (Atomic Spectroscopy And Collisions Using Slow Antiprotons) collaboration’s goals is the measurement of the ground state hyperfine transition frequency in antihydrogen, the antimatter counterpart of one of the best known systems in physics. This high precision experiment yields a sensitive test of the fundamental symmetry of CPT. Numerical simulations of hyperfine transitions of antihydrogen atoms have been performed providing information on the required antihydrogen events and the achievable precision.

TRANSIT MODEL OF PLANETS WITH MOON AND RING SYSTEMS

International Nuclear Information System (INIS)

Tusnski, Luis Ricardo M.; Valio, Adriana

2011-01-01

Since the discovery of the first exoplanets, those most adequate for life to begin and evolve have been sought. Due to observational bias, however, most of the discovered planets so far are gas giants, precluding their habitability. However, if these hot Jupiters are located in the habitable zones of their host stars, and if rocky moons orbit them, then these moons may be habitable. In this work, we present a model for planetary transit simulation considering the presence of moons and planetary rings around a planet. The moon's orbit is considered to be circular and coplanar with the planetary orbit. The other physical and orbital parameters of the star, planet, moon, and rings can be adjusted in each simulation. It is possible to simulate as many successive transits as desired. Since the presence of spots on the surface of the star may produce a signal similar to that of the presence of a moon, our model also allows for the inclusion of starspots. The result of the simulation is a light curve with a planetary transit. White noise may also be added to the light curves to produce curves similar to those obtained by the CoRoT and Kepler space telescopes. The goal is to determine the criteria for detectability of moons and/or ring systems using photometry. The results show that it is possible to detect moons with radii as little as 1.3 R ⊕ with CoRoT and 0.3 R ⊕ with Kepler.

Detached Eddy Simulations of Hypersonic Transition

Science.gov (United States)

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

2010-01-01

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

On simulated annealing phase transitions in phylogeny reconstruction.

Science.gov (United States)

Strobl, Maximilian A R; Barker, Daniel

2016-08-01

Phylogeny reconstruction with global criteria is NP-complete or NP-hard, hence in general requires a heuristic search. We investigate the powerful, physically inspired, general-purpose heuristic simulated annealing, applied to phylogeny reconstruction. Simulated annealing mimics the physical process of annealing, where a liquid is gently cooled to form a crystal. During the search, periods of elevated specific heat occur, analogous to physical phase transitions. These simulated annealing phase transitions play a crucial role in the outcome of the search. Nevertheless, they have received comparably little attention, for phylogeny or other optimisation problems. We analyse simulated annealing phase transitions during searches for the optimal phylogenetic tree for 34 real-world multiple alignments. In the same way in which melting temperatures differ between materials, we observe distinct specific heat profiles for each input file. We propose this reflects differences in the search landscape and can serve as a measure for problem difficulty and for suitability of the algorithm's parameters. We discuss application in algorithmic optimisation and as a diagnostic to assess parameterisation before computationally costly, large phylogeny reconstructions are launched. Whilst the focus here lies on phylogeny reconstruction under maximum parsimony, it is plausible that our results are more widely applicable to optimisation procedures in science and industry. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Transitional region of phase transitions in nuclear models

Energy Technology Data Exchange (ETDEWEB)

Kotze, A A

1988-01-01

The phase transition in an exactly solvable nuclear model, the Lipkin model, is scrutinised, first using Hartree-Fock methods or the plain mean flield approximation, and then using projected wave functions. It turns out that the plain mean field is not reliable in the transitional region. Although the projection methods give better resutls in the transitional region, it leads to spurious singularities. While the energy of the projection before variation is slightly better than its projection after variation counterpart, the perfomance of the wave function is considerably worse in the transitional region. The model's wave function undergoes dramatic changes in the transitional region. The mechanism that brings about these changes is studied within a model Hamiltonian that can reproduce the Lipkin model mathematically. It turns out that the numerous exceptional points found in the transitional region, bring about the change of the ground state wave function. Exceptional points are associated with level crossings in the complex plane. These level crossings can be seen as level repulsions in the spectrum. Level repulsion and a sensitive dependence of the system on some external parameter are characteristics of chaotic behaviour. These two features are found in the transitional region of the Lipkin model. In order to study chaos, one has to resort to a statistical analysis. A measure of the chaotic behaviour of systems, the ..delta../sub 3/ statistic, is introduced. The results show that the Lipkin model is harmonic, even in the transitional region. For the Lipkin model the exceptional points are regularly distributed in the complex plane. In a total chaotic system the points would be randomly distributed.

Modelling and Simulation of Cooperative Control for Bus Rapid Transit Vehicle Platoon in a Connected Vehicle Environment

Directory of Open Access Journals (Sweden)

Jiahui Liu

2017-02-01

Full Text Available The aim of this paper is to develop a cooperative control model for improving the operational efficiency of Bus Rapid Transit (BRT vehicles. The model takes advantage of the emerging connected vehicle technology. A connected vehicle centre is established to assign a specific reservation time interval and transmit the corresponding dynamic speed guidance to each BRT vehicle. Furthermore, a set of constraints have been set up to avoid bus queuing and waiting phenomena in downstream BRT stations. Therefore, many BRT vehicles are strategically guided to form a platoon, which can pass through an intersection with no impedance. An actual signalized intersection along the Guangzhou BRT corridor is employed to verify and assess the cooperative control model in various traffic conditions. The simulation-based evaluation results demonstrate that the proposed approach can reduce delays, decrease the number of stops, and improve the sustainability of the BRT vehicles.

Monte Carlo simulations of an Ising-like model for photoinduced spin-state switching in nanoparticles of transition metal complexes

International Nuclear Information System (INIS)

Kawamoto, Tohru; Abe, Shuji

2005-01-01

We investigated the switching behavior of small particles of an Ising-like model under constant excitation by means of Monte Carlo simulations to study photoinduced spinstate switching in nanoparticles of transition metal complexes. The threshold intensity required for that switching becomes drastically small in small particles with diameter of less than 10 pseudospins. This lower intensity results enhancement of the pseudospin fluctuation at the surface in the small particles. Our result might originate the increase of the photoinduced magnetization in nanoparticles of a Mo-Cu cyanide

Atomistic simulation of fcc—bcc phase transition in single crystal Al under uniform compression

International Nuclear Information System (INIS)

Li Li; Liang Jiu-Qing; Shao Jian-Li; Duan Su-Qing; Li Yan-Fang

2012-01-01

By molecular dynamics simulations employing an embedded atom model potential, we investigate the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression. Results show that the fcc structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through the density functional theory. The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail. The bcc (011) planes are transited from the fcc (111-bar) plane and the (11-bar1) plane. We suggest that the transition mechanism consists mainly of compression, shear, slid and rotation of the lattice. In addition, our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure. (condensed matter: structural, mechanical, and thermal properties)

Serious simulation game development for energy transition education using integrated framework game design

Science.gov (United States)

Destyanto, A. R.; Putri, O. A.; Hidayatno, A.

2017-11-01

Due to the advantages that serious simulation game offered, many areas of studies, including energy, have used serious simulation games as their instruments. However, serious simulation games in the field of energy transition still have few attentions. In this study, serious simulation game is developed and tested as the activity of public education about energy transition which is a conversion from oil to natural gas program. The aim of the game development is to create understanding and awareness about the importance of energy transition for society in accelerating the process of energy transition in Indonesia since 1987 the energy transition program has not achieved the conversion target yet due to the lack of education about energy transition for society. Developed as a digital serious simulation game following the framework of integrated game design, the Transergy game has been tested to 15 users and then analysed. The result of verification and validation of the game shows that Transergy gives significance to the users for understanding and triggering the needs of oil to natural gas conversion.

A multiple-field coupled resistive transition model for superconducting Nb3Sn

Science.gov (United States)

Yang, Lin; Ding, He; Zhang, Xin; Qiao, Li

2016-12-01

A study on the superconducting transition width as functions of the applied magnetic field and strain is performed in superconducting Nb3Sn. A quantitative, yet universal phenomenological resistivity model is proposed. The numerical simulation by the proposed model shows predicted resistive transition characteristics under variable magnetic fields and strain, which in good agreement with the experimental observations. Furthermore, a temperature-modulated magnetoresistance transition behavior in filamentary Nb3Sn conductors can also be well described by the given model. The multiple-field coupled resistive transition model is helpful for making objective determinations of the high-dimensional critical surface of Nb3Sn in the multi-parameter space, offering some preliminary information about the basic vortex-pinning mechanisms, and guiding the design of the quench protection system of Nb3Sn superconducting magnets.

Phase transition in a spatial Lotka-Volterra model

International Nuclear Information System (INIS)

Szabo, Gyorgy; Czaran, Tamas

2001-01-01

Spatial evolution is investigated in a simulated system of nine competing and mutating bacterium strains, which mimics the biochemical war among bacteria capable of producing two different bacteriocins (toxins) at most. Random sequential dynamics on a square lattice is governed by very symmetrical transition rules for neighborhood invasions of sensitive strains by killers, killers by resistants, and resistants by sensitives. The community of the nine possible toxicity/resistance types undergoes a critical phase transition as the uniform transmutation rates between the types decreases below a critical value P c above that all the nine types of strains coexist with equal frequencies. Passing the critical mutation rate from above, the system collapses into one of three topologically identical (degenerated) states, each consisting of three strain types. Of the three possible final states each accrues with equal probability and all three maintain themselves in a self-organizing polydomain structure via cyclic invasions. Our Monte Carlo simulations support that this symmetry-breaking transition belongs to the universality class of the three-state Potts model

Turning Simulation into Estimation: Generalized Exchange Algorithms for Exponential Family Models.

Directory of Open Access Journals (Sweden)

Maarten Marsman

Full Text Available The Single Variable Exchange algorithm is based on a simple idea; any model that can be simulated can be estimated by producing draws from the posterior distribution. We build on this simple idea by framing the Exchange algorithm as a mixture of Metropolis transition kernels and propose strategies that automatically select the more efficient transition kernels. In this manner we achieve significant improvements in convergence rate and autocorrelation of the Markov chain without relying on more than being able to simulate from the model. Our focus will be on statistical models in the Exponential Family and use two simple models from educational measurement to illustrate the contribution.

Multiple molecule effects on the cooperativity of protein folding transitions in simulations

Science.gov (United States)

Lewis, Jacob I.; Moss, Devin J.; Knotts, Thomas A.

2012-06-01

Though molecular simulation of proteins has made notable contributions to the study of protein folding and kinetics, disagreement between simulation and experiment still exists. One of the criticisms levied against simulation is its failure to reproduce cooperative protein folding transitions. This weakness has been attributed to many factors such as a lack of polarizability and adequate capturing of solvent effects. This work, however, investigates how increasing the number of proteins simulated simultaneously can affect the cooperativity of folding transitions — a topic that has received little attention previously. Two proteins are studied in this work: phage T4 lysozyme (Protein Data Bank (PDB) ID: 7LZM) and phage 434 repressor (PDB ID: 1R69). The results show that increasing the number of proteins molecules simulated simultaneously leads to an increase in the macroscopic cooperativity for transitions that are inherently cooperative on the molecular level but has little effect on the cooperativity of other transitions. Taken as a whole, the results identify one area of consideration to improving simulations of protein folding.

Fully-Coupled Thermo-Electrical Modeling and Simulation of Transition Metal Oxide Memristors

Energy Technology Data Exchange (ETDEWEB)

Mamaluy, Denis [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gao, Xujiao [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tierney, Brian David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Marinella, Matthew [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Mickel, Patrick [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tierney, Brian D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2016-11-01

Transition metal oxide (TMO) memristors have recently attracted special attention from the semiconductor industry and academia. Memristors are one of the strongest candidates to replace flash memory, and possibly DRAM and SRAM in the near future. Moreover, memristors have a high potential to enable beyond-CMOS technology advances in novel architectures for high performance computing (HPC). The utility of memristors has been demonstrated in reprogrammable logic (cross-bar switches), brain-inspired computing and in non-CMOS complementary logic. Indeed, the potential use of memristors as logic devices is especially important considering the inevitable end of CMOS technology scaling that is anticipated by 2025. In order to aid the on-going Sandia memristor fabrication effort with a memristor design tool and establish a clear physical picture of resistance switching in TMO memristors, we have created and validated with experimental data a simulation tool we name the Memristor Charge Transport (MCT) Simulator.

DETAILED CHEMICAL KINETIC MODELING OF ISO-OCTANE SI-HCCI TRANSITION

Energy Technology Data Exchange (ETDEWEB)

Havstad, M A; Aceves, S M; McNenly, M J; Piggott, W T; Edwards, K D; Wagner, R M; Daw, C S; Finney, C A

2009-10-12

The authors describe a CHEMKIN-based multi-zone model that simulates the expected combustion variations in a single-cylinder engine fueled with iso-octane as the engine transitions from spark-ignited (ST) combustion to homogeneous charge compression ignition (HCCI) combustion. The model includes a 63-species reaction mechanism and mass and energy balances for the cylinder and the exhaust flow. For this study they assumed that the SI-to-HCCI transition is implemented by means of increasing the internal exhaust gas recirculation (EGR) at constant engine speed. This transition scneario is consistent with that implemented in previously reported experimental measurements on an experimental engine equipped with variable valve actuation. They find that the model captures many of the important experimental trends, including stable SI combustion at low EGR ({approx} 0.10), a transition to highly unstable combustion at intermediate EGR, and finally stable HCCI combustion at very high EGR ({approx} 0.75). Remaining differences between the predicted and experimental instability patterns indicate that there is further room for model improvement.

Advances in NLTE Modeling for Integrated Simulations

Energy Technology Data Exchange (ETDEWEB)

Scott, H A; Hansen, S B

2009-07-08

The last few years have seen significant progress in constructing the atomic models required for non-local thermodynamic equilibrium (NLTE) simulations. Along with this has come an increased understanding of the requirements for accurately modeling the ionization balance, energy content and radiative properties of different elements for a wide range of densities and temperatures. Much of this progress is the result of a series of workshops dedicated to comparing the results from different codes and computational approaches applied to a series of test problems. The results of these workshops emphasized the importance of atomic model completeness, especially in doubly excited states and autoionization transitions, to calculating ionization balance, and the importance of accurate, detailed atomic data to producing reliable spectra. We describe a simple screened-hydrogenic model that calculates NLTE ionization balance with surprising accuracy, at a low enough computational cost for routine use in radiation-hydrodynamics codes. The model incorporates term splitting, {Delta}n = 0 transitions, and approximate UTA widths for spectral calculations, with results comparable to those of much more detailed codes. Simulations done with this model have been increasingly successful at matching experimental data for laser-driven systems and hohlraums. Accurate and efficient atomic models are just one requirement for integrated NLTE simulations. Coupling the atomic kinetics to hydrodynamics and radiation transport constrains both discretizations and algorithms to retain energy conservation, accuracy and stability. In particular, the strong coupling between radiation and populations can require either very short timesteps or significantly modified radiation transport algorithms to account for NLTE material response. Considerations such as these continue to provide challenges for NLTE simulations.

CAFE simulation of columnar-to-equiaxed transition in Al-7wt%Si alloys directionally solidified under microgravity

Science.gov (United States)

Liu, D. R.; Mangelinck-Noël, N.; Gandin, Ch-A.; Zimmermann, G.; Sturz, L.; Nguyen Thi, H.; Billia, B.

2016-03-01

A two-dimensional multi-scale cellular automaton - finite element (CAFE) model is used to simulate grain structure evolution and microsegregation formation during solidification of refined Al-7wt%Si alloys under microgravity. The CAFE simulations are first qualitatively compared with the benchmark experimental data under microgravity. Qualitative agreement is obtained for the position of columnar to equiaxed transition (CET) and the CET transition mode (sharp or progressive). Further comparisons of the distributions of grain elongation factor and equivalent diameter are conducted and reveal a fair quantitative agreement.

A comparative study on the flow over an airfoil using transitional turbulence models

DEFF Research Database (Denmark)

Lin, Mou; Sarlak Chivaee, Hamid

2016-01-01

This work addresses the simulation of the flow over NREL S826 airfoil under a relatively low Reynolds number (Re = 1 × 105 ) using the CFD solvers OpenFoam and ANSYS Fluent. The flow is simulated using two different transition models, γ − Reθ and k − kL − ω model, and the results are examined...

A multiple-field coupled resistive transition model for superconducting Nb3Sn

Directory of Open Access Journals (Sweden)

Lin Yang

2016-12-01

Full Text Available A study on the superconducting transition width as functions of the applied magnetic field and strain is performed in superconducting Nb3Sn. A quantitative, yet universal phenomenological resistivity model is proposed. The numerical simulation by the proposed model shows predicted resistive transition characteristics under variable magnetic fields and strain, which in good agreement with the experimental observations. Furthermore, a temperature-modulated magnetoresistance transition behavior in filamentary Nb3Sn conductors can also be well described by the given model. The multiple-field coupled resistive transition model is helpful for making objective determinations of the high-dimensional critical surface of Nb3Sn in the multi-parameter space, offering some preliminary information about the basic vortex-pinning mechanisms, and guiding the design of the quench protection system of Nb3Sn superconducting magnets.

Employment, Production and Consumption model: Patterns of phase transitions

Science.gov (United States)

Lavička, H.; Lin, L.; Novotný, J.

2010-04-01

We have simulated the model of Employment, Production and Consumption (EPC) using Monte Carlo. The EPC model is an agent based model that mimics very basic rules of industrial economy. From the perspective of physics, the nature of the interactions in the EPC model represents multi-agent interactions where the relations among agents follow the key laws for circulation of capital and money. Monte Carlo simulations of the stochastic model reveal phase transition in the model economy. The two phases are the phase with full unemployment and the phase with nearly full employment. The economy switches between these two states suddenly as a reaction to a slight variation in the exogenous parameter, thus the system exhibits strong non-linear behavior as a response to the change of the exogenous parameters.

Simulation of optimal arctic routes using a numerical sea ice model based on an ice-coupled ocean circulation method

Directory of Open Access Journals (Sweden)

Jong-Ho Nam

2013-06-01

Full Text Available Ever since the Arctic region has opened its mysterious passage to mankind, continuous attempts to take advantage of its fastest route across the region has been made. The Arctic region is still covered by thick ice and thus finding a feasible navigating route is essential for an economical voyage. To find the optimal route, it is necessary to establish an efficient transit model that enables us to simulate every possible route in advance. In this work, an enhanced algorithm to determine the optimal route in the Arctic region is introduced. A transit model based on the simulated sea ice and environmental data numerically modeled in the Arctic is developed. By integrating the simulated data into a transit model, further applications such as route simulation, cost estimation or hindcast can be easily performed. An interactive simulation system that determines the optimal Arctic route using the transit model is developed. The simulation of optimal routes is carried out and the validity of the results is discussed.

CAFE simulation of columnar-to-equiaxed transition in Al-7wt%Si alloys directionally solidified under microgravity

International Nuclear Information System (INIS)

Liu, D R; Mangelinck-Noël, N; Thi, H Nguyen; Billia, B; Gandin, Ch-A; Zimmermann, G; Sturz, L

2016-01-01

A two-dimensional multi-scale cellular automaton - finite element (CAFE) model is used to simulate grain structure evolution and microsegregation formation during solidification of refined Al-7wt%Si alloys under microgravity. The CAFE simulations are first qualitatively compared with the benchmark experimental data under microgravity. Qualitative agreement is obtained for the position of columnar to equiaxed transition (CET) and the CET transition mode (sharp or progressive). Further comparisons of the distributions of grain elongation factor and equivalent diameter are conducted and reveal a fair quantitative agreement. (paper)

Numerical modeling of laboratory-scale surface-to-crown fire transition

Science.gov (United States)

Castle, Drew Clayton

Understanding the conditions leading to the transition of fire spread from a surface fuel to an elevated (crown) fuel is critical to effective fire risk assessment and management. Surface fires that successfully transition to crown fires can be very difficult to suppress, potentially leading to damages in the natural and built environments. This is relevant to chaparral shrub lands which are common throughout parts of the Southwest U.S. and represent a significant part of the wildland urban interface. The ability of the Wildland-Urban Interface Fire Dynamic Simulator (WFDS) to model surface-to-crown fire transition was evaluated through comparison to laboratory experiments. The WFDS model is being developed by the U.S. Forest Service (USFS) and the National Institute of Standards and Technology. The experiments were conducted at the USFS Forest Fire Laboratory in Riverside, California. The experiments measured the ignition of chamise (Adenostoma fasciculatum) crown fuel held above a surface fire spreading through excelsior fuel. Cases with different crown fuel bulk densities, crown fuel base heights, and imposed wind speeds were considered. Cold-flow simulations yielded wind speed profiles that closely matched the experimental measurements. Next, fire simulations with only the surface fuel were conducted to verify the rate of spread while factors such as substrate properties were varied. Finally, simulations with both a surface fuel and a crown fuel were completed. Examination of specific surface fire characteristics (rate of spread, flame angle, etc.) and the corresponding experimental surface fire behavior provided a basis for comparison of the factors most responsible for transition from a surface fire to the raised fuel ignition. The rate of spread was determined by tracking the flame in the Smokeview animations using a tool developed for tracking an actual flame in a video. WFDS simulations produced results in both surface fire spread and raised fuel bed

Simulation of transition radiation and electron identification ability of the ATLAS TRT

DEFF Research Database (Denmark)

Klinkby, Esben Bryndt

2013-01-01

The Transition Radiation Tracker (TRT) is the outer most tracking detector of the ATLAS experiment. In addition as functioning as atracking detector, it is capable of providing particle identification information through the emission and subsequent absorption and detection of transition radiation....... Below the effort of simulating transition radiation production and detector response is discussed, with emphasis on the data/simulation agreement and tuning. © 2012 CERN. Published by Elsevier B.V. All rights reserved....

Molecular dynamics simulations of nucleation and phase transitions in molecular clusters of hexafluorides

International Nuclear Information System (INIS)

Xu, S.

1993-01-01

Molecular dynamics simulations of nucleation and phase transitions in TeF 6 and SeF 6 clusters containing 100-350 molecules were carried out. Simulations successfully reproduced the crystalline structures observed in electron diffraction studies of large clusters (containing about 10 4 molecules) of the same materials. When the clusters were cooled, they spontaneously underwent the same bcc the monoclinic phase transition in simulations as in experiment, despite the million-fold difference in the time scales involved. Other transitions observed included melting and freezing. Several new techniques based on molecular translation and orientation were introduced to identify different condensed phases, to study nucleation and phase transitions, and to define characteristic temperatures of transitions. The solid-state transition temperatures decreased with cluster size in the same way as did the melting temperature, in that the depression of transition temperature was inversely proportional to the cluster radius. Rotational melting temperatures, as inferred from the rotational diffusion of molecules, coincided with those of the solid-state transition. Nucleation in liquid-solid and bcc-monoclinic transitions started in the interior of clusters on cooling, and at the surface on heating. Transition temperatures on cooling were always lower than those on heating due to the barriers to nucleation. Linear growth rates of nuclei in freezing were an order of magnitude lower than those in the bcc-monoclinic transition. Revealing evidence about the molecular behavior associated with phase changes was found. Simulations showed the formation of the actual transition complexes along the transition pathway, i.e., the critical nuclei of the new phase. These nuclei, consisting of a few dozen molecules, were distinguishable in the midst of the surrounding matter

The transitional region of phase transitions in nuclear models

International Nuclear Information System (INIS)

Kotze, A.A.

1988-01-01

The phase transition in an exactly solvable nuclear model, the Lipkin model, is scrutinised, first using Hartree-Fock methods or the plain mean flield approximation, and then using projected wave functions. It turns out that the plain mean field is not reliable in the transitional region. Although the projection methods give better resutls in the transitional region, it leads to spurious singularities. While the energy of the projection before variation is slightly better than its projection after variation counterpart, the perfomance of the wave function is considerably worse in the transitional region. The model's wave function undergoes dramatic changes in the transitional region. The mechanism that brings about these changes is studied within a model Hamiltonian that can reproduce the Lipkin model mathematically. It turns out that the numerous exceptional points found in the transitional region, bring about the change of the ground state wave function. Exceptional points are associated with level crossings in the complex plane. These level crossings can be seen as level repulsions in the spectrum. Level repulsion and a sensitive dependence of the system on some external parameter are characteristics of chaotic behaviour. These two features are found in the transitional region of the Lipkin model. In order to study chaos, one has to resort to a statistical analysis. A measure of the chaotic behaviour of systems, the Δ 3 statistic, is introduced. The results show that the Lipkin model is harmonic, even in the transitional region. For the Lipkin model the exceptional points are regularly distributed in the complex plane. In a total chaotic system the points would be randomly distributed

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

Energy Technology Data Exchange (ETDEWEB)

Qiao, Qin, E-mail: qqiao@ust.hk; Zhang, Hou-Dao [Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Huang, Xuhui, E-mail: xuhuihuang@ust.hk [Department of Chemistry, Division of Biomedical Engineering, Center of Systems Biology and Human Health, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); The HKUST Shenzhen Research Institute, Shenzhen (China)

2016-04-21

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

Science.gov (United States)

Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

2016-04-01

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

International Nuclear Information System (INIS)

Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

2016-01-01

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.

Integrated response and transit time distributions of watersheds by combining hydrograph separation and long-term transit time modeling

Directory of Open Access Journals (Sweden)

M. C. Roa-García

2010-08-01

Full Text Available We present a new modeling approach analyzing and predicting the Transit Time Distribution (TTD and the Response Time Distribution (RTD from hourly to annual time scales as two distinct hydrological processes. The model integrates Isotope Hydrograph Separation (IHS and the Instantaneous Unit Hydrograph (IUH approach as a tool to provide a more realistic description of transit and response time of water in catchments. Individual event simulations and parameterizations were combined with long-term baseflow simulation and parameterizations; this provides a comprehensive picture of the catchment response for a long time span for the hydraulic and isotopic processes. The proposed method was tested in three Andean headwater catchments to compare the effects of land use on hydrological response and solute transport. Results show that the characteristics of events and antecedent conditions have a significant influence on TTD and RTD, but in general the RTD of the grassland dominated catchment is concentrated in the shorter time spans and has a higher cumulative TTD, while the forest dominated catchment has a relatively higher response distribution and lower cumulative TTD. The catchment where wetlands concentrate shows a flashier response, but wetlands also appear to prolong transit time.

Linearity and Misspecification Tests for Vector Smooth Transition Regression Models

DEFF Research Database (Denmark)

Teräsvirta, Timo; Yang, Yukai

The purpose of the paper is to derive Lagrange multiplier and Lagrange multiplier type specification and misspecification tests for vector smooth transition regression models. We report results from simulation studies in which the size and power properties of the proposed asymptotic tests in small...

A stress-induced phase transition model for semi-crystallize shape memory polymer

Science.gov (United States)

Guo, Xiaogang; Zhou, Bo; Liu, Liwu; Liu, Yanju; Leng, Jinsong

2014-03-01

The developments of constitutive models for shape memory polymer (SMP) have been motivated by its increasing applications. During cooling or heating process, the phase transition which is a continuous time-dependent process happens in semi-crystallize SMP and the various individual phases form at different temperature and in different configuration. Then, the transformation between these phases occurred and shape memory effect will emerge. In addition, stress applied on SMP is an important factor for crystal melting during phase transition. In this theory, an ideal phase transition model considering stress or pre-strain is the key to describe the behaviors of shape memory effect. So a normal distributed model was established in this research to characterize the volume fraction of each phase in SMP during phase transition. Generally, the experiment results are partly backward (in heating process) or forward (in cooling process) compared with the ideal situation considering delay effect during phase transition. So, a correction on the normal distributed model is needed. Furthermore, a nonlinear relationship between stress and phase transition temperature Tg is also taken into account for establishing an accurately normal distributed phase transition model. Finally, the constitutive model which taking the stress as an influence factor on phase transition was also established. Compared with the other expressions, this new-type model possesses less parameter and is more accurate. For the sake of verifying the rationality and accuracy of new phase transition and constitutive model, the comparisons between the simulated and experimental results were carried out.

Numerical modeling of the deflagration-to-detonation transition

International Nuclear Information System (INIS)

Forest, C.A.

1978-01-01

The effect of a confined porous bed of burning explosive in contact with a solid explosive is studied by computer simulation. The burning is modeled using a bulk burn model that is a function of the surface area and the pressure. Once pressure excursions occur from the confined burning the transition to detonation is modeled using a pressure-dependent heterogeneous explosive shock decomposition model called Forest Fire. The occurrence of detonation in the solid explosive is shown to be dependent upon the surface-to-volume ratio, the confinement of the porous bed, and the geometry of the system

Effects of transition on wind tunnel simulation of vehicel dynamics

Science.gov (United States)

Ericsson, L. E.

Among the many problems the test engineer faces when trying to simulate full-scale vehicle dynamics in a wind tunnel test is the fact that the test usually will be performed at Reynolds numbers far below those existing on the full-scale vehicle. It is found that a severe scaling problem may exist even in the case of attached flow. The strong coupling existing between boundary layer transition and vehicle motion can cause the wind tunnel results to be very misleading, in some cases dangerously so. For example, the subscale test could fail to show a dynamic stability problem existing in full-scale flight, or, conversely, show one that does not exist. When flow separation occurs together with boundary layer transition, the scaling problem becomes more complicated, and the potential for dangerously misleading subscale test results increases. The existing literature is reviewed to provide examples of the different types of dynamic simulation problems that the test engineer is likely to face. It should be emphasized that the difficulties presented by transition effects in the case of wind tunnel simulation of vehicle dynamics apply to the same extent to numeric simulation methods.

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

Energy Technology Data Exchange (ETDEWEB)

Yu, Yuqi; Wang, Jinan; Shao, Qiang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn; Zhu, Weiliang, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [ACS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203 (China); Shi, Jiye, E-mail: qshao@mail.shcnc.ac.cn, E-mail: Jiye.Shi@ucb.com, E-mail: wlzhu@mail.shcnc.ac.cn [UCB Pharma, 216 Bath Road, Slough SL1 4EN (United Kingdom)

2015-03-28

The application of temperature replica exchange molecular dynamics (REMD) simulation on protein motion is limited by its huge requirement of computational resource, particularly when explicit solvent model is implemented. In the previous study, we developed a velocity-scaling optimized hybrid explicit/implicit solvent REMD method with the hope to reduce the temperature (replica) number on the premise of maintaining high sampling efficiency. In this study, we utilized this method to characterize and energetically identify the conformational transition pathway of a protein model, the N-terminal domain of calmodulin. In comparison to the standard explicit solvent REMD simulation, the hybrid REMD is much less computationally expensive but, meanwhile, gives accurate evaluation of the structural and thermodynamic properties of the conformational transition which are in well agreement with the standard REMD simulation. Therefore, the hybrid REMD could highly increase the computational efficiency and thus expand the application of REMD simulation to larger-size protein systems.

Quantum Monte Carlo simulation for S=1 Heisenberg model with uniaxial anisotropy

International Nuclear Information System (INIS)

Tsukamoto, Mitsuaki; Batista, Cristian; Kawashima, Naoki

2007-01-01

We perform quantum Monte Carlo simulations for S=1 Heisenberg model with an uniaxial anisotropy. The system exhibits a phase transition as we vary the anisotropy and a long range order appears at a finite temperature when the exchange interaction J is comparable to the uniaxial anisotropy D. We investigate quantum critical phenomena of this model and obtain the line of the phase transition which approaches a power-law with logarithmic corrections at low temperature. We derive the form of logarithmic corrections analytically and compare it to our simulation results

Elastic Model Transitions: a Hybrid Approach Utilizing Quadratic Inequality Constrained Least Squares (LSQI) and Direct Shape Mapping (DSM)

Science.gov (United States)

Jurenko, Robert J.; Bush, T. Jason; Ottander, John A.

2014-01-01

A method for transitioning linear time invariant (LTI) models in time varying simulation is proposed that utilizes both quadratically constrained least squares (LSQI) and Direct Shape Mapping (DSM) algorithms to determine physical displacements. This approach is applicable to the simulation of the elastic behavior of launch vehicles and other structures that utilize multiple LTI finite element model (FEM) derived mode sets that are propagated throughout time. The time invariant nature of the elastic data for discrete segments of the launch vehicle trajectory presents a problem of how to properly transition between models while preserving motion across the transition. In addition, energy may vary between flex models when using a truncated mode set. The LSQI-DSM algorithm can accommodate significant changes in energy between FEM models and carries elastic motion across FEM model transitions. Compared with previous approaches, the LSQI-DSM algorithm shows improvements ranging from a significant reduction to a complete removal of transients across FEM model transitions as well as maintaining elastic motion from the prior state.

Simulation model for port shunting yards

Science.gov (United States)

Rusca, A.; Popa, M.; Rosca, E.; Rosca, M.; Dragu, V.; Rusca, F.

2016-08-01

Sea ports are important nodes in the supply chain, joining two high capacity transport modes: rail and maritime transport. The huge cargo flows transiting port requires high capacity construction and installation such as berths, large capacity cranes, respectively shunting yards. However, the port shunting yards specificity raises several problems such as: limited access since these are terminus stations for rail network, the in-output of large transit flows of cargo relatively to the scarcity of the departure/arrival of a ship, as well as limited land availability for implementing solutions to serve these flows. It is necessary to identify technological solutions that lead to an answer to these problems. The paper proposed a simulation model developed with ARENA computer simulation software suitable for shunting yards which serve sea ports with access to the rail network. Are investigates the principal aspects of shunting yards and adequate measures to increase their transit capacity. The operation capacity for shunting yards sub-system is assessed taking in consideration the required operating standards and the measure of performance (e.g. waiting time for freight wagons, number of railway line in station, storage area, etc.) of the railway station are computed. The conclusion and results, drawn from simulation, help transports and logistics specialists to test the proposals for improving the port management.

Large Eddy Simulation of Supersonic Boundary Layer Transition over a Flat-Plate Based on the Spatial Mode

Directory of Open Access Journals (Sweden)

Suozhu Wang

2014-02-01

Full Text Available The large eddy simulation (LES of spatially evolving supersonic boundary layer transition over a flat-plate with freestream Mach number 4.5 is performed in the present work. The Favre-filtered Navier-Stokes equations are used to simulate large scales, while a dynamic mixed subgrid-scale (SGS model is used to simulate subgrid stress. The convective terms are discretized with a fifth-order upwind compact difference scheme, while a sixth-order symmetric compact difference scheme is employed for the diffusive terms. The basic mean flow is obtained from the similarity solution of the compressible laminar boundary layer. In order to ensure the transition from the initial laminar flow to fully developed turbulence, a pair of oblique first-mode perturbation is imposed on the inflow boundary. The whole process of the spatial transition is obtained from the simulation. Through the space-time average, the variations of typical statistical quantities are analyzed. It is found that the distributions of turbulent Mach number, root-mean-square (rms fluctuation quantities, and Reynolds stresses along the wall-normal direction at different streamwise locations exhibit self-similarity in fully developed turbulent region. Finally, the onset and development of large-scale coherent structures through the transition process are depicted.

Validation of a RANS transition model using a high-order weighted compact nonlinear scheme

Science.gov (United States)

Tu, GuoHua; Deng, XiaoGang; Mao, MeiLiang

2013-04-01

A modified transition model is given based on the shear stress transport (SST) turbulence model and an intermittency transport equation. The energy gradient term in the original model is replaced by flow strain rate to saving computational costs. The model employs local variables only, and then it can be conveniently implemented in modern computational fluid dynamics codes. The fifth-order weighted compact nonlinear scheme and the fourth-order staggered scheme are applied to discrete the governing equations for the purpose of minimizing discretization errors, so as to mitigate the confusion between numerical errors and transition model errors. The high-order package is compared with a second-order TVD method on simulating the transitional flow of a flat plate. Numerical results indicate that the high-order package give better grid convergence property than that of the second-order method. Validation of the transition model is performed for transitional flows ranging from low speed to hypersonic speed.

Fourier-accelerated Langevin simulation of the frustrated XY model and simulation of the spinless and spin one-half Hubbard model

International Nuclear Information System (INIS)

Scheinine, A.L.

1992-01-01

The frustrated XY model was studied on a lattice, primarily to test Fourier transform acceleration technique for a phase transition having more field structure than just spinwaves and vortices. Also, the spinless Hubbard model without hopping was simulated using continuous variables for the auxiliary field that mediates coupling between fermions. Finally, spin one-half Hubbard model was studied with a technique that sampled the fermion occupation configurations. The frustrated two-dimensional XY model was simulated using the Langevin equation with Fourier transform acceleration. Speedup due to Fourier acceleration was measured for frustration one-half at the transition temperature. The unfrustrated XY model was also studied. For the frustrated case, only long-distance spin correlation and the autocorrelation of the spin showed significant speedup. The frustrated case has Ising-like domains. It was found that Fourier acceleration speeds the evolution of spinwaves but has negligible effect on the Ising-like domains. In the Hubbard model, fermion determinant weight factor in the partition function changes sign, causing large statistical fluctuations of observables. A technique was found for sampling configuration space using continuous auxiliary fields, despite energy barriers where the fermion determinant changes sign. For two-dimensional spinless Hubbard model with no hopping, an exact solution was found for a 4 x 4 lattice; which could be compared to numerical simulations. The sign problem remained, and was found to be related to the sign problem encountered when a discrete variable is used for the auxiliary field. For spin one-half Hubbard model, a Monte Carlo simulation was done in which the fermion occupation configurations were varied. Rather than integrate-out the fermions and make a numerical estimate of the sum over the auxiliary field, the auxiliary field was integrated-out and a numerical estimate was made of the sum over fermion configurations

Spatial Simulation Modelling of Future Forest Cover Change Scenarios in Luangprabang Province, Lao PDR

Directory of Open Access Journals (Sweden)

Khamma Homsysavath

2011-08-01

Full Text Available Taking Luangprabang province in Lao Peoples’s Democratic Republic (PDR as an example, we simulated future forest cover changes under the business-as-usual (BAU, pessimistic and optimistic scenarios based on the Markov-cellular automata (MCA model. We computed transition probabilities from satellite-derived forest cover maps (1993 and 2000 using the Markov chains, while the “weights of evidence” technique was used to generate transition potential maps. The initial forest cover map (1993, the transition potential maps and the 1993–2000 transition probabilities were used to calibrate the model. Forest cover simulations were then performed from 1993 to 2007 at an annual time-step. The simulated forest cover map for 2007 was compared to the observed (actual forest cover map for 2007 in order to test the accuracy of the model. Following the successful calibration and validation, future forest cover changes were simulated up to 2014 under different scenarios. The MCA simulations under the BAU and pessimistic scenarios projected that current forest areas would decrease, whereas unstocked forest areas would increase in the future. Conversely, the optimistic scenario projected that current forest areas would increase in the future if strict forestry laws enforcing conservation in protected forest areas are implemented. The three simulation scenarios provide a very good case study for simulating future forest cover changes at the subnational level (Luangprabang province. Thus, the future simulated forest cover changes can possibly be used as a guideline to set reference scenarios as well as undertake REDD/REDD+ preparedness activities within the study area.

Metal-insulator transition and Frohlich conductivity in the Su-Schrieffer-Heeger model

NARCIS (Netherlands)

Michielsen, K.F L; de Raedt, H.A.

1996-01-01

A quantum molecular dynamics technique is used to study the single-particle density of states, Drude weight, optical conductivity and flux quantization in the Su-Schrieffer-Heeger (SSH) model. Our simulation data show that the SSH model has a metal-insulator transition away from half-filling. In the

Fluctuation effects in first-order phase transitions: Theory and model for martensitic transformations

DEFF Research Database (Denmark)

Lindgård, Per-Anker; Mouritsen, Ole G.

1990-01-01

We discuss central questions in weak, first-order structural transitions by means of a magnetic analog model. A theory including fluctuation effects is developed for the model, showing a dynamical response with softening, fading modes and a growing central peak. The model is also analyzed by a two......-dimensional Monte Carlo simulation, showing clear precursor phenomena near the first-order transition and spontaneous nucleation. The kinetics of the domain growth is studied and found to be exceedingly slow. The results are applicable for martensitic transformations and structural surface...

Structural models for amorphous transition metal binary alloys

International Nuclear Information System (INIS)

Ching, W.Y.; Lin, C.C.

1976-01-01

A dense random packing of 445 hard spheres with two different diameters in a concentration ratio of 3 : 1 was hand-built to simulate the structure of amorphous transition metal-metalloid alloys. By introducing appropriate pair potentials of the Lennard-Jones type, the structure is dynamically relaxed by minimizing the total energy. The radial distribution functions (RDF) for amorphous Fe 0 . 75 P 0 . 25 , Ni 0 . 75 P 0 . 25 , Co 0 . 75 P 0 . 25 are obtained and compared with the experimental data. The calculated RDF's are resolved into their partial components. The results indicate that such dynamically constructed models are capable of accounting for some subtle features in the RDF of amorphous transition metal-metalloid alloys

A phenomenological model for the chemo-responsive shape memory effect in amorphous polymers undergoing viscoelastic transition

International Nuclear Information System (INIS)

Lu, Haibao; Huang, Wei Min

2013-01-01

We present a phenomenological approach to study the viscoelastic transition and working mechanism of the chemo-responsive shape memory effect (SME) in amorphous shape memory polymers (SMPs). Both the copolymerization viscosity model and Doolittle equation are initially applied to quantitatively identify the influential factors behind the chemo-responsive SME in the SMPs exposure to a right solvent. After this, the Williams–Landel–Ferry (WLF) equation is employed to couple the viscosity (η), time–temperature shift factor (α τ ) and glass transition temperature (T g ) in amorphous polymers. By means of combining the WLF and Arrhenius equations together, the inductively decreased transition temperature is confirmed as the driving force for the chemo-responsive SME. Finally, a phenomenological viscoelastic model is proposed and then verified by the available experimental data reported in the literature and then compared with the simulation results of a semi-empirical model. This phenomenological model is expected to provide a powerful simulation tool for theoretical prediction and experimental substantiation of the chemo-responsive SME in amorphous SMPs by viscoelastic transition. (paper)

Direct Numerical Simulation of Transition Due to Traveling Crossflow Vortices

Science.gov (United States)

Li, Fei; Choudhari, Meelan M.; Duan, Lian

2016-01-01

Previous simulations of laminar breakdown mechanisms associated with stationary crossflow instability over a realistic swept-wing configuration are extended to investigate the alternate scenario of transition due to secondary instability of traveling crossflow modes. Earlier analyses based on secondary instability theory and parabolized stability equations have shown that this alternate scenario is viable when the initial amplitude of the most amplified mode of the traveling crossflow instability is greater than approximately 0.03 times the initial amplitude of the most amplified stationary mode. The linear growth predictions based on the secondary instability theory and parabolized stability equations agree well with the direct numerical simulation. Nonlinear effects are initially stabilizing but subsequently lead to a rapid growth followed by the onset of transition when the amplitude of the secondary disturbance exceeds a threshold value. Similar to the breakdown of stationary vortices, the transition zone is rather short and the boundary layer becomes completely turbulent across a distance of less than 15 times the boundary layer thickness at the completion of transition.

Single-Column Model Simulations of Subtropical Marine Boundary-Layer Cloud Transitions Under Weakening Inversions

NARCIS (Netherlands)

Neggers, R.A.J.; Ackerman, Andrew S.; Angevine, W. M.; Bazile, Eric; Beau, I.; Blossey, P. N.; Boutle, I. A.; de Bruijn, C.; cheng, A; van der Dussen, J.J.; Fletcher, J.; Dal Gesso, S.; Jam, A.; Kawai, H; Cheedela, S. K.; Larson, V. E.; Lefebvre, Marie Pierre; Lock, A. P.; Meyer, N. R.; de Roode, S.R.; de Rooy, WC; Sandu, I; Xiao, H; Xu, K. M.

2017-01-01

Results are presented of the GASS/EUCLIPSE single-column model intercomparison study on the subtropical marine low-level cloud transition. A central goal is to establish the performance of state-of-the-art boundary-layer schemes for weather and climate models for this cloud regime, using

Enhancing Care Transitions for Older People through Interprofessional Simulation: A Mixed Method Evaluation

Directory of Open Access Journals (Sweden)

Susie Sykes

2017-11-01

Full Text Available Introduction: The educational needs of the health and social care workforce for delivering effective integrated care are important. This paper reports on the development, pilot and evaluation of an interprofessional simulation course, which aimed to support integrated care models for care transitions for older people from hospital to home. Theory and methods: The course development was informed by a literature review and a scoping exercise with the health and social care workforce. The course ran six times and was attended by health and social care professionals from hospital and community (n = 49. The evaluation aimed to elicit staff perceptions of their learning about care transfers of older people and to explore application of learning into practice and perceived outcomes. The study used a sequential mixed method design with questionnaires completed pre (n = 44 and post (n = 47 course and interviews (n = 9 2–5 months later. Results: Participants evaluated interprofessional simulation as a successful strategy. Post-course, participants identified learning points and at the interviews, similar themes with examples of application in practice were: Understanding individual needs and empathy; Communicating with patients and families; Interprofessional working; Working across settings to achieve effective care transitions. Conclusions and discussion: An interprofessional simulation course successfully brought together health and social care professionals across settings to develop integrated care skills and improve care transitions for older people with complex needs from hospital to home.

Efficient numerical simulation of the deflagration-to-detonation transition

International Nuclear Information System (INIS)

Ettner, Florian Anton

2013-01-01

In order to improve safety analyses of nuclear power plants, it is necessary to investigate if hydrogen-air mixtures (created in severe accidents) burn in a deflagrative manner or whether a deflagration-to-detonation transition (DDT) occurs. In this work a CFD solver has been developed for the simulation of a complete combustion process including DDT. The density-based solver incorporates a deflagration model and an auto-ignition model which are coupled via a progress variable. The application to both homogeneous and inhomogeneous mixtures shows very good agreement with experiments. Depending on the boundary conditions the presence of a hydrogen concentration gradient can either increase or decrease the probability of DDT when compared to a homogeneous mixture. Under certain circumstances extremely high pressure loads occur even in areas of low hydrogen content. This should be taken into consideration in future safety analyses.

Two dimensional kicked quantum Ising model: dynamical phase transitions

International Nuclear Information System (INIS)

Pineda, C; Prosen, T; Villaseñor, E

2014-01-01

Using an efficient one and two qubit gate simulator operating on graphical processing units, we investigate ergodic properties of a quantum Ising spin 1/2 model on a two-dimensional lattice, which is periodically driven by a δ-pulsed transverse magnetic field. We consider three different dynamical properties: (i) level density, (ii) level spacing distribution of the Floquet quasienergy spectrum, and (iii) time-averaged autocorrelation function of magnetization components. Varying the parameters of the model, we found transitions between ordered (non-ergodic) and quantum chaotic (ergodic) phases, but the transitions between flat and non-flat spectral density do not correspond to transitions between ergodic and non-ergodic local observables. Even more surprisingly, we found good agreement of level spacing distribution with the Wigner surmise of random matrix theory for almost all values of parameters except where the model is essentially non-interacting, even in regions where local observables are not ergodic or where spectral density is non-flat. These findings question the versatility of the interpretation of level spacing distribution in many-body systems and stress the importance of the concept of locality. (paper)

Quantum-based Atomistic Simulation of Transition Metals

International Nuclear Information System (INIS)

Moriarty, J A; Benedict, L X; Glosli, J N; Hood, R Q; Orlikowski, D A; Patel, M V; Soderlind, P; Streitz, F H; Tang, M; Yang, L H

2005-01-01

First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials

Modelling of the effect of the foregoing wake on the bypass transition on the airfoil

Directory of Open Access Journals (Sweden)

Šimurda David

2012-04-01

Full Text Available A modified algebraic model of the bypass transition was used for the simulation of the flow around the symmetrical airfoil NACA 0012 in the tandem configuration. The transition model is based on local variables only to enable its application for complex flow geometry using unstructured computational grids. The attention was especially focused on the flow near the leading edge where the boundary layer is not yet fully developed while used empirical correlations were established for the boundary-layer flow. The numerical simulation was compared with experiments of Lee and Kang [1] carried out for the Reynolds number Rec = (2÷6×105, the zero angle of attack and various distance between both airfoils. The agreement of numerical simulation with experimental data is quite satisfactory.

PNet: A Python Library for Petri Net Modeling and Simulation

OpenAIRE

Zhu En Chay; Bing Feng Goh; Maurice HT Ling

2016-01-01

Petri Net is a formalism to describe changes between 2 or more states across discrete time and has been used to model many systems. We present PNet – a pure Python library for Petri Net modeling and simulation in Python programming language. The design of PNet focuses on reducing the learning curve needed to define a Petri Net by using a text-based language rather than programming constructs to define transition rules. Complex transition rules can be refined as regular Python functions. To de...

State-to-state models of vibrational relaxation in Direct Simulation Monte Carlo (DSMC)

Science.gov (United States)

Oblapenko, G. P.; Kashkovsky, A. V.; Bondar, Ye A.

2017-02-01

In the present work, the application of state-to-state models of vibrational energy exchanges to the Direct Simulation Monte Carlo (DSMC) is considered. A state-to-state model for VT transitions of vibrational energy in nitrogen and oxygen, based on the application of the inverse Laplace transform to results of quasiclassical trajectory calculations (QCT) of vibrational energy transitions, along with the Forced Harmonic Oscillator (FHO) state-to-state model is implemented in DSMC code and applied to flows around blunt bodies. Comparisons are made with the widely used Larsen-Borgnakke model and the in uence of multi-quantum VT transitions is assessed.

Assessing the effects of rural livelihood transition on non-point source pollution: a coupled ABM-IECM model.

Science.gov (United States)

Yuan, Chengcheng; Liu, Liming; Ye, Jinwei; Ren, Guoping; Zhuo, Dong; Qi, Xiaoxing

2017-05-01

Water pollution caused by anthropogenic activities and driven by changes in rural livelihood strategies in an agricultural system has received increasing attention in recent decades. To simulate the effects of rural household livelihood transition on non-point source (NPS) pollution, a model combining an agent-based model (ABM) and an improved export coefficient model (IECM) was developed. The ABM was adopted to simulate the dynamic process of household livelihood transition, and the IECM was employed to estimate the effects of household livelihood transition on NPS pollution. The coupled model was tested in a small catchment in the Dongting Lake region, China. The simulated results reveal that the transition of household livelihood strategies occurred with the changes in the prices of rice, pig, and labor. Thus, the cropping system, land-use intensity, resident population, and number of pigs changed in the small catchment from 2000 to 2014. As a result of these changes, the total nitrogen load discharged into the river initially increased from 6841.0 kg in 2000 to 8446.3 kg in 2004 and then decreased to 6063.9 kg in 2014. Results also suggest that rural living, livestock, paddy field, and precipitation alternately became the main causes of NPS pollution in the small catchment, and the midstream region of the small catchment was the primary area for NPS pollution from 2000 to 2014. Despite some limitations, the coupled model provides an innovative way to simulate the effects of rural household livelihood transition on NPS pollution with the change of socioeconomic factors, and thereby identify the key factors influencing water pollution to provide valuable suggestions on how agricultural environmental risks can be reduced through the regulation of the behaviors of farming households in the future.

Modeling texture transitions in cholesteric liquid crystal droplets

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Selinger, Robin; Gimenez-Pinto, Vianney; Lu, Shin-Ying; Selinger, Jonathan; Konya, Andrew

2012-02-01

Cholesteric liquid crystals can be switched reversibly between planar and focal-conic textures, a property enabling their application in bistable displays, liquid crystal writing tablets, e-books, and color switching ``e-skins.'' To explore voltage-pulse induced switching in cholesteric droplets, we perform simulation studies of director dynamics in three dimensions. Electrostatics calculations are solved at each time step using an iterative relaxation method. We demonstrate that as expected, a low amplitude pulse drives the transition from planar to focal conic, while a high amplitude pulse drives the transition from focal conic back to the planar state. We use the model to explore the effects of droplet shape, aspect ratio, and anchoring conditions, with the goal of minimizing both response time and energy consumption.

Comparative empirical analysis of flow-weighted transit route networks in R-space and evolution modeling

Science.gov (United States)

Huang, Ailing; Zang, Guangzhi; He, Zhengbing; Guan, Wei

2017-05-01

Urban public transit system is a typical mixed complex network with dynamic flow, and its evolution should be a process coupling topological structure with flow dynamics, which has received little attention. This paper presents the R-space to make a comparative empirical analysis on Beijing’s flow-weighted transit route network (TRN) and we found that both the Beijing’s TRNs in the year of 2011 and 2015 exhibit the scale-free properties. As such, we propose an evolution model driven by flow to simulate the development of TRNs with consideration of the passengers’ dynamical behaviors triggered by topological change. The model simulates that the evolution of TRN is an iterative process. At each time step, a certain number of new routes are generated driven by travel demands, which leads to dynamical evolution of new routes’ flow and triggers perturbation in nearby routes that will further impact the next round of opening new routes. We present the theoretical analysis based on the mean-field theory, as well as the numerical simulation for this model. The results obtained agree well with our empirical analysis results, which indicate that our model can simulate the TRN evolution with scale-free properties for distributions of node’s strength and degree. The purpose of this paper is to illustrate the global evolutional mechanism of transit network that will be used to exploit planning and design strategies for real TRNs.

Implementation of a Transition Model in a NASA Code and Validation Using Heat Transfer Data on a Turbine Blade

Science.gov (United States)

Ameri, Ali A.

2012-01-01

The purpose of this report is to summarize and document the work done to enable a NASA CFD code to model laminar-turbulent transition process on an isolated turbine blade. The ultimate purpose of the present work is to down-select a transition model that would allow the flow simulation of a variable speed power turbine to be accurately performed. The flow modeling in its final form will account for the blade row interactions and their effects on transition which would lead to accurate accounting for losses. The present work only concerns itself with steady flows of variable inlet turbulence. The low Reynolds number k- model of Wilcox and a modified version of the same model will be used for modeling of transition on experimentally measured blade pressure and heat transfer. It will be shown that the k- model and its modified variant fail to simulate the transition with any degree of accuracy. A case is thus made for the adoption of more accurate transition models. Three-equation models based on the work of Mayle on Laminar Kinetic Energy were explored. The three-equation model of Walters and Leylek was thought to be in a relatively mature state of development and was implemented in the Glenn-HT code. Two-dimensional heat transfer predictions of flat plate flow and two-dimensional and three-dimensional heat transfer predictions on a turbine blade were performed and reported herein. Surface heat transfer rate serves as sensitive indicator of transition. With the newly implemented model, it was shown that the simulation of transition process is much improved over the baseline k- model for the single Reynolds number and pressure ratio attempted; while agreement with heat transfer data became more satisfactory. Armed with the new transition model, total-pressure losses of computed three-dimensional flow of E3 tip section cascade were compared to the experimental data for a range of incidence angles. The results obtained, form a partial loss bucket for the chosen blade

Partial inertia induces additional phase transition in the majority vote model.

Science.gov (United States)

Harunari, Pedro E; de Oliveira, M M; Fiore, C E

2017-10-01

Explosive (i.e., discontinuous) transitions have aroused great interest by manifesting in distinct systems, such as synchronization in coupled oscillators, percolation regime, absorbing phase transitions, and more recently, the majority-vote model with inertia. In the latter, the model rules are slightly modified by the inclusion of a term depending on the local spin (an inertial term). In such a case, Chen et al. [Phys Rev. E 95, 042304 (2017)2470-004510.1103/PhysRevE.95.042304] have found that relevant inertia changes the nature of the phase transition in complex networks, from continuous to discontinuous. Here we give a further step by embedding inertia only in vertices with degree larger than a threshold value 〈k〉k^{*}, 〈k〉 being the mean system degree and k^{*} the fraction restriction. Our results, from mean-field analysis and extensive numerical simulations, reveal that an explosive transition is presented in both homogeneous and heterogeneous structures for small and intermediate k^{*}'s. Otherwise, a large restriction can sustain a discontinuous transition only in the heterogeneous case. This shares some similarities with recent results for the Kuramoto model [Phys. Rev. E 91, 022818 (2015)PLEEE81539-375510.1103/PhysRevE.91.022818]. Surprisingly, intermediate restriction and large inertia are responsible for the emergence of an extra phase, in which the system is partially synchronized and the classification of phase transition depends on the inertia and the lattice topology. In this case, the system exhibits two phase transitions.

Metastable liquid-liquid transition in a molecular model of water

Science.gov (United States)

Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang; Car, Roberto; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.

2014-06-01

Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing point. Many experimental, theoretical and computational studies have sought to understand the molecular origin and implications of this anomalous behaviour. Of the different theoretical scenarios put forward, one posits the existence of a first-order phase transition that involves two forms of liquid water and terminates at a critical point located at deeply supercooled conditions. Some experimental evidence is consistent with this hypothesis, but no definitive proof of a liquid-liquid transition in water has been obtained to date: rapid ice crystallization has so far prevented decisive measurements on deeply supercooled water, although this challenge has been overcome recently. Computer simulations are therefore crucial for exploring water's structure and behaviour in this regime, and have shown that some water models exhibit liquid-liquid transitions and others do not. However, recent work has argued that the liquid-liquid transition has been mistakenly interpreted, and is in fact a liquid-crystal transition in all atomistic models of water. Here we show, by studying the liquid-liquid transition in the ST2 model of water with the use of six advanced sampling methods to compute the free-energy surface, that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition. We follow the rearrangement of water's coordination shell and topological ring structure along a thermodynamically reversible path from the low-density liquid to cubic ice. We also show that the system fluctuates freely between the two liquid phases rather than crystallizing. These findings provide unambiguous evidence for a liquid-liquid transition in

Transition Models for Engineering Calculations

Science.gov (United States)

Fraser, C. J.

2007-01-01

While future theoretical and conceptual developments may promote a better understanding of the physical processes involved in the latter stages of boundary layer transition, the designers of rotodynamic machinery and other fluid dynamic devices need effective transition models now. This presentation will therefore center around the development of of some transition models which have been developed as design aids to improve the prediction codes used in the performance evaluation of gas turbine blading. All models are based on Narasimba's concentrated breakdown and spot growth.

Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation.

Directory of Open Access Journals (Sweden)

Jochen S Hub

2010-05-01

Full Text Available We present molecular dynamics simulations of unliganded human hemoglobin (Hb A under physiological conditions, starting from the R, R2, and T state. The simulations were carried out with protonated and deprotonated HC3 histidines His(beta146, and they sum up to a total length of 5.6 micros. We observe spontaneous and reproducible T-->R quaternary transitions of the Hb tetramer and tertiary transitions of the alpha and beta subunits, as detected from principal component projections, from an RMSD measure, and from rigid body rotation analysis. The simulations reveal a marked asymmetry between the alpha and beta subunits. Using the mutual information as correlation measure, we find that the beta subunits are substantially more strongly linked to the quaternary transition than the alpha subunits. In addition, the tertiary populations of the alpha and beta subunits differ substantially, with the beta subunits showing a tendency towards R, and the alpha subunits showing a tendency towards T. Based on the simulation results, we present a transition pathway for coupled quaternary and tertiary transitions between the R and T conformations of Hb.

Phase Transitions in a Social Impact Model for Opinion Formation

Science.gov (United States)

Bordogna, Clelia M.; Albano, Ezequiel V.

A model for opinion formation in a social group, based on the Theory of Social Impact developed by Latané, is studied by means of numerical simulations. Interactions among the members of the group, as well as with a strong leader competing with the mass media, are considered. The model exhibits first-order transitions between two different states of opinion, which are supported by the leader and the mass media, respectively. The social inertia of the group becomes evident when the opinion of the leader changes periodically. In this case two dynamic states are identified: for long periods of time, the group follows the changes of the leader but, decreasing the period, the opinion of the group remains unchanged. This scenery is suitable for the ocurrence of dynamic phase transitions.

Universal phase transition in community detectability under a stochastic block model.

Science.gov (United States)

Chen, Pin-Yu; Hero, Alfred O

2015-03-01

We prove the existence of an asymptotic phase-transition threshold on community detectability for the spectral modularity method [M. E. J. Newman, Phys. Rev. E 74, 036104 (2006) and Proc. Natl. Acad. Sci. (USA) 103, 8577 (2006)] under a stochastic block model. The phase transition on community detectability occurs as the intercommunity edge connection probability p grows. This phase transition separates a subcritical regime of small p, where modularity-based community detection successfully identifies the communities, from a supercritical regime of large p where successful community detection is impossible. We show that, as the community sizes become large, the asymptotic phase-transition threshold p* is equal to √[p1p2], where pi(i=1,2) is the within-community edge connection probability. Thus the phase-transition threshold is universal in the sense that it does not depend on the ratio of community sizes. The universal phase-transition phenomenon is validated by simulations for moderately sized communities. Using the derived expression for the phase-transition threshold, we propose an empirical method for estimating this threshold from real-world data.

High-Fidelity Dynamic Modeling of Spacecraft in the Continuum--Rarefied Transition Regime

Science.gov (United States)

Turansky, Craig P.

The state of the art of spacecraft rarefied aerodynamics seldom accounts for detailed rigid-body dynamics. In part because of computational constraints, simpler models based upon the ballistic and drag coefficients are employed. Of particular interest is the continuum-rarefied transition regime of Earth's thermosphere where gas dynamic simulation is difficult yet wherein many spacecraft operate. The feasibility of increasing the fidelity of modeling spacecraft dynamics is explored by coupling rarefied aerodynamics with rigid-body dynamics modeling similar to that traditionally used for aircraft in atmospheric flight. Presented is a framework of analysis and guiding principles which capitalize on the availability of increasing computational methods and resources. Aerodynamic force inputs for modeling spacecraft in two dimensions in a rarefied flow are provided by analytical equations in the free-molecular regime, and the direct simulation Monte Carlo method in the transition regime. The application of the direct simulation Monte Carlo method to this class of problems is examined in detail with a new code specifically designed for engineering-level rarefied aerodynamic analysis. Time-accurate simulations of two distinct geometries in low thermospheric flight and atmospheric entry are performed, demonstrating non-linear dynamics that cannot be predicted using simpler approaches. The results of this straightforward approach to the aero-orbital coupled-field problem highlight the possibilities for future improvements in drag prediction, control system design, and atmospheric science. Furthermore, a number of challenges for future work are identified in the hope of stimulating the development of a new subfield of spacecraft dynamics.

Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation

Energy Technology Data Exchange (ETDEWEB)

Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)

2017-03-15

Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.

Simulations of transition and turbulence on the Navier-Stokes computer

International Nuclear Information System (INIS)

Krist, S.E.; Zang, T.A.

1987-01-01

The Navier-Stokes Computer (NSC) consists of multiple local memory parallel processors interconnected in a hypercube network. Efficient implementation of algorithms on the NSC thus requires the effective utilization of both the coarse and fine grain paralelism inherent in the architectural design. The basic approach to implementing an algorithm on the NSC is presented herein. The particular finite-difference algorithm considered was developed for performing transition and turbulence simulations by direct solution of the time-dependent incompressible Navier-Stokes equations. The suitability of this algorithm for performing simulations of the isotropic turbulence problem is verified from computations performed on a Cray 2. Projected timing results for the algorithm on the NSC itself are presented for both the isotropic turbulence and laminar turbulent transition problems. 7 references

Transitive probabilistic CLIR models.

NARCIS (Netherlands)

Kraaij, W.; de Jong, Franciska M.G.

2004-01-01

Transitive translation could be a useful technique to enlarge the number of supported language pairs for a cross-language information retrieval (CLIR) system in a cost-effective manner. The paper describes several setups for transitive translation based on probabilistic translation models. The

A stochastic estimation procedure for intermittently-observed semi-Markov multistate models with back transitions.

Science.gov (United States)

Aralis, Hilary; Brookmeyer, Ron

2017-01-01

Multistate models provide an important method for analyzing a wide range of life history processes including disease progression and patient recovery following medical intervention. Panel data consisting of the states occupied by an individual at a series of discrete time points are often used to estimate transition intensities of the underlying continuous-time process. When transition intensities depend on the time elapsed in the current state and back transitions between states are possible, this intermittent observation process presents difficulties in estimation due to intractability of the likelihood function. In this manuscript, we present an iterative stochastic expectation-maximization algorithm that relies on a simulation-based approximation to the likelihood function and implement this algorithm using rejection sampling. In a simulation study, we demonstrate the feasibility and performance of the proposed procedure. We then demonstrate application of the algorithm to a study of dementia, the Nun Study, consisting of intermittently-observed elderly subjects in one of four possible states corresponding to intact cognition, impaired cognition, dementia, and death. We show that the proposed stochastic expectation-maximization algorithm substantially reduces bias in model parameter estimates compared to an alternative approach used in the literature, minimal path estimation. We conclude that in estimating intermittently observed semi-Markov models, the proposed approach is a computationally feasible and accurate estimation procedure that leads to substantial improvements in back transition estimates.

Simulation of groundwater flow pathlines and freshwater/saltwater transition zone movement, Manhasset Neck, Nassau County, New York

Science.gov (United States)

Misut, Paul; Aphale, Omkar

2014-01-01

A density-dependent groundwater flow and solute transport model of Manhasset Neck, Long Island, New York, was used to analyze (1) the effects of seasonal stress on the position of the freshwater/saltwater transition zone and (2) groundwater flowpaths. The following were used in the simulation: 182 transient stress periods, representing the historical record from 1920 to 2011, and 44 transient stress periods, representing future hypothetical conditions from 2011 to 2030. Simulated water-level and salinity (chloride concentration) values are compared with values from a previously developed two-stress-period (1905–1944 and 1945–2005) model. The 182-stress-period model produced salinity (chloride concentration) values that more accurately matched the observed salinity (chloride concentration) values in response to hydrologic stress than did the two-stress-period model, and salinity ranged from zero to about 3 parts per thousand (equivalent to zero to 1,660 milligrams per liter chloride). The 182-stress-period model produced improved calibration statistics of water-level measurements made throughout the study area than did the two-stress-period model, reducing the Lloyd aquifer root mean square error from 7.0 to 5.2 feet. Decreasing horizontal and vertical hydraulic conductivities (fixed anisotropy ratio) of the Lloyd and North Shore aquifers by 20 percent resulted in nearly doubling the simulated salinity(chloride concentration) increase at Port Washington observation well N12508. Groundwater flowpath analysis was completed for 24 production wells to delineate water source areas. The freshwater/saltwater transition zone moved toward and(or) away from wells during future hypothetical scenarios.

A High-Speed Train Operation Plan Inspection Simulation Model

Directory of Open Access Journals (Sweden)

Yang Rui

2018-01-01

Full Text Available We developed a train operation simulation tool to inspect a train operation plan. In applying an improved Petri Net, the train was regarded as a token, and the line and station were regarded as places, respectively, in accordance with the high-speed train operation characteristics and network function. Location change and running information transfer of the high-speed train were realized by customizing a variety of transitions. The model was built based on the concept of component combination, considering the random disturbance in the process of train running. The simulation framework can be generated quickly and the system operation can be completed according to the different test requirements and the required network data. We tested the simulation tool when used for the real-world Wuhan to Guangzhou high-speed line. The results showed that the proposed model can be developed, the simulation results basically coincide with the objective reality, and it can not only test the feasibility of the high-speed train operation plan, but also be used as a support model to develop the simulation platform with more capabilities.

A Closed-Loop Model of Operator Visual Attention, Situation Awareness, and Performance Across Automation Mode Transitions.

Science.gov (United States)

Johnson, Aaron W; Duda, Kevin R; Sheridan, Thomas B; Oman, Charles M

2017-03-01

This article describes a closed-loop, integrated human-vehicle model designed to help understand the underlying cognitive processes that influenced changes in subject visual attention, mental workload, and situation awareness across control mode transitions in a simulated human-in-the-loop lunar landing experiment. Control mode transitions from autopilot to manual flight may cause total attentional demands to exceed operator capacity. Attentional resources must be reallocated and reprioritized, which can increase the average uncertainty in the operator's estimates of low-priority system states. We define this increase in uncertainty as a reduction in situation awareness. We present a model built upon the optimal control model for state estimation, the crossover model for manual control, and the SEEV (salience, effort, expectancy, value) model for visual attention. We modify the SEEV attention executive to direct visual attention based, in part, on the uncertainty in the operator's estimates of system states. The model was validated using the simulated lunar landing experimental data, demonstrating an average difference in the percentage of attention ≤3.6% for all simulator instruments. The model's predictions of mental workload and situation awareness, measured by task performance and system state uncertainty, also mimicked the experimental data. Our model supports the hypothesis that visual attention is influenced by the uncertainty in system state estimates. Conceptualizing situation awareness around the metric of system state uncertainty is a valuable way for system designers to understand and predict how reallocations in the operator's visual attention during control mode transitions can produce reallocations in situation awareness of certain states.

Simulating a topological transition in a superconducting phase qubit by fast adiabatic trajectories

Science.gov (United States)

Wang, Tenghui; Zhang, Zhenxing; Xiang, Liang; Gong, Zhihao; Wu, Jianlan; Yin, Yi

2018-04-01

The significance of topological phases has been widely recognized in the community of condensed matter physics. The well controllable quantum systems provide an artificial platform to probe and engineer various topological phases. The adiabatic trajectory of a quantum state describes the change of the bulk Bloch eigenstates with the momentum, and this adiabatic simulation method is however practically limited due to quantum dissipation. Here we apply the "shortcut to adiabaticity" (STA) protocol to realize fast adiabatic evolutions in the system of a superconducting phase qubit. The resulting fast adiabatic trajectories illustrate the change of the bulk Bloch eigenstates in the Su-Schrieffer-Heeger (SSH) model. A sharp transition is experimentally determined for the topological invariant of a winding number. Our experiment helps identify the topological Chern number of a two-dimensional toy model, suggesting the applicability of the fast adiabatic simulation method for topological systems.

Experimental testing of a new integrated model of the budding yeast Start transition.

Science.gov (United States)

Adames, Neil R; Schuck, P Logan; Chen, Katherine C; Murali, T M; Tyson, John J; Peccoud, Jean

2015-11-05

The cell cycle is composed of bistable molecular switches that govern the transitions between gap phases (G1 and G2) and the phases in which DNA is replicated (S) and partitioned between daughter cells (M). Many molecular details of the budding yeast G1-S transition (Start) have been elucidated in recent years, especially with regard to its switch-like behavior due to positive feedback mechanisms. These results led us to reevaluate and expand a previous mathematical model of the yeast cell cycle. The new model incorporates Whi3 inhibition of Cln3 activity, Whi5 inhibition of SBF and MBF transcription factors, and feedback inhibition of Whi5 by G1-S cyclins. We tested the accuracy of the model by simulating various mutants not described in the literature. We then constructed these novel mutant strains and compared their observed phenotypes to the model's simulations. The experimental results reported here led to further changes of the model, which will be fully described in a later article. Our study demonstrates the advantages of combining model design, simulation, and testing in a coordinated effort to better understand a complex biological network. © 2015 Adames et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

Mental models accurately predict emotion transitions.

Science.gov (United States)

Thornton, Mark A; Tamir, Diana I

2017-06-06

Successful social interactions depend on people's ability to predict others' future actions and emotions. People possess many mechanisms for perceiving others' current emotional states, but how might they use this information to predict others' future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others' emotional dynamics. People could then use these mental models of emotion transitions to predict others' future emotions from currently observable emotions. To test this hypothesis, studies 1-3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants' ratings of emotion transitions predicted others' experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation-valence, social impact, rationality, and human mind-inform participants' mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants' accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone.

Mental models accurately predict emotion transitions

Science.gov (United States)

Thornton, Mark A.; Tamir, Diana I.

2017-01-01

Successful social interactions depend on people’s ability to predict others’ future actions and emotions. People possess many mechanisms for perceiving others’ current emotional states, but how might they use this information to predict others’ future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others’ emotional dynamics. People could then use these mental models of emotion transitions to predict others’ future emotions from currently observable emotions. To test this hypothesis, studies 1–3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants’ ratings of emotion transitions predicted others’ experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation—valence, social impact, rationality, and human mind—inform participants’ mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants’ accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone. PMID:28533373

Ages and transit times as important diagnostics of model performance for predicting carbon dynamics in terrestrial vegetation models

Science.gov (United States)

Ceballos-Núñez, Verónika; Richardson, Andrew D.; Sierra, Carlos A.

2018-03-01

The global carbon cycle is strongly controlled by the source/sink strength of vegetation as well as the capacity of terrestrial ecosystems to retain this carbon. These dynamics, as well as processes such as the mixing of old and newly fixed carbon, have been studied using ecosystem models, but different assumptions regarding the carbon allocation strategies and other model structures may result in highly divergent model predictions. We assessed the influence of three different carbon allocation schemes on the C cycling in vegetation. First, we described each model with a set of ordinary differential equations. Second, we used published measurements of ecosystem C compartments from the Harvard Forest Environmental Measurement Site to find suitable parameters for the different model structures. And third, we calculated C stocks, release fluxes, radiocarbon values (based on the bomb spike), ages, and transit times. We obtained model simulations in accordance with the available data, but the time series of C in foliage and wood need to be complemented with other ecosystem compartments in order to reduce the high parameter collinearity that we observed, and reduce model equifinality. Although the simulated C stocks in ecosystem compartments were similar, the different model structures resulted in very different predictions of age and transit time distributions. In particular, the inclusion of two storage compartments resulted in the prediction of a system mean age that was 12-20 years older than in the models with one or no storage compartments. The age of carbon in the wood compartment of this model was also distributed towards older ages, whereas fast cycling compartments had an age distribution that did not exceed 5 years. As expected, models with C distributed towards older ages also had longer transit times. These results suggest that ages and transit times, which can be indirectly measured using isotope tracers, serve as important diagnostics of model structure

Phase transition in a sexual age-structured model of learning foreign languages

OpenAIRE

Schwammle, Veit

2005-01-01

The understanding of language competition helps us to predict extinction and survival of languages spoken by minorities. A simple agent-based model of a sexual population, based on the Penna model, is built in order to find out under which circumstances one language dominates other ones. This model considers that only young people learn foreign languages. The simulations show a first order phase transition where the ratio between the number of speakers of different languages is the order para...

Phase transition approach to bursting in neuronal cultures: quorum percolation models

Science.gov (United States)

Monceau, P.; Renault, R.; Métens, S.; Bottani, S.; Fardet, T.

2017-10-01

The Quorum Percolation model has been designed in the context of neurobiology to describe bursts of activity occurring in neuronal cultures from the point of view of statistical physics rather than from a dynamical synchronization approach. It is based upon information propagation on a directed graph with a threshold activation rule; this leads to a phase diagram which exhibits a giant percolation cluster below some critical value mC of the excitability. We describe the main characteristics of the original model and derive extensions according to additional relevant biological features. Firstly, we investigate the effects of an excitability variability on the phase diagram and show that the percolation transition can be destroyed by a sufficient amount of such a disorder; we stress the weakly averaging character of the order parameter and show that connectivity and excitability can be seen as two overlapping aspects of the same reality. Secondly, we elaborate a discrete time stochastic model taking into account the decay originating from ionic leakage through the membrane of neurons and synaptic depression; we give evidence that the decay softens and shifts the transition, and conjecture than decay destroys the transition in the thermodynamical limit. We were able to develop mean-field theories associated with each of the two effects; we discuss the framework of their agreement with Monte Carlo simulations. It turns out that the the critical point mC from which information on the connectivity of the network can be inferred is affected by each of these additional effects. Lastly, we show how dynamical simulations of bursts with an adaptive exponential integrateand- fire model can be interpreted in terms of Quorum Percolation. Moreover, the usefulness of the percolation model including the set of sophistication we investigated can be extended to many scientific fields involving information propagation, such as the spread of rumors in sociology, ethology, ecology.

Towards Bridging the Gaps in Holistic Transition Prediction via Numerical Simulations

Science.gov (United States)

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

2013-01-01

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

Agent-based model of intermittent renewables : Simulating emerging changes in energy markets in transition

NARCIS (Netherlands)

Chappin, E.J.L.; Viebahn, P.; Richstein, J.C.; Lechtenböhmer, S.; Nebel, A.

2012-01-01

The energy transition is taking shape in the German and, to a lesser extent also its neighbouring electricity markets. We have proposed adaptations to an existing model to represent the increasing shares of intermittent renewables, that may alter the structure of the market and the viability of

Simulation of space charge effects and transition crossing in the Fermilab Booster

International Nuclear Information System (INIS)

Lucas, P.; MacLachlan, J.

1987-03-01

The longitudinal phase space program ESME, modified for space charge and wall impedance effects, has been used to simulate transition crossing in the Fermilab Booster. The simulations yield results in reasonable quantitative agreement with measured parameters. They further indicate that a transition jump scheme currently under construction will significantly reduce emittance growth, while attempts to alter machine impedance are less obviously beneficial. In addition to presenting results, this paper points out a serious difficulty, related to statistical fluctuations, in the space charge calculation. False indications of emittance growth can appear if care is not taken to minimize this problem

Entropy, free energy and phase transitions in the lattice Lotka-Volterra model

International Nuclear Information System (INIS)

Chichigina, O. A.; Tsekouras, G. A.; Provata, A.

2006-01-01

A thermodynamic approach is developed for reactive dynamic models restricted to substrates of arbitrary dimensions, including fractal substrates. The thermodynamic formalism is successfully applied to the lattice Lotka-Volterra (LLV) model of autocatalytic reactions on various lattice substrates. Different regimes of reactions described as phases, and phase transitions, are obtained using this approach. The predictions of thermodynamic theory confirm extensive numerical kinetic Monte Carlo simulations on square and fractal lattices. Extensions of the formalism to multispecies LLV models are also presented

Using multi-disciplinary optimization and numerical simulation on the transiting exoplanet survey satellite

Science.gov (United States)

Stoeckel, Gerhard P.; Doyle, Keith B.

2017-08-01

The Transiting Exoplanet Survey Satellite (TESS) is an instrument consisting of four, wide fieldof- view CCD cameras dedicated to the discovery of exoplanets around the brightest stars, and understanding the diversity of planets and planetary systems in our galaxy. Each camera utilizes a seven-element lens assembly with low-power and low-noise CCD electronics. Advanced multivariable optimization and numerical simulation capabilities accommodating arbitrarily complex objective functions have been added to the internally developed Lincoln Laboratory Integrated Modeling and Analysis Software (LLIMAS) and used to assess system performance. Various optical phenomena are accounted for in these analyses including full dn/dT spatial distributions in lenses and charge diffusion in the CCD electronics. These capabilities are utilized to design CCD shims for thermal vacuum chamber testing and flight, and verify comparable performance in both environments across a range of wavelengths, field points and temperature distributions. Additionally, optimizations and simulations are used for model correlation and robustness optimizations.

Simulation Studies of LCST-like Phase Transitions in Elastin-like Polypeptides (ELPs) and Conjugates of ELP with Rigid Macromolecules

Science.gov (United States)

Condon, Joshua; Martin, Tyler; Jayaraman, Arthi

We use atomistic (AA) and coarse-grained (CG) molecular dynamics simulations to elucidate the thermodynamic driving forces governing lower critical solution temperature (LCST)-like phase transition exhibited by elastin-like peptides (ELPs) and conjugates of ELP with other macromolecules. In the AA simulations, we study ELP oligomers in explicit water, and mark the transition as the temperature at which they undergo a change in ``hydration'' state. While AA simulations are restricted to small systems of short ELPs and do not capture the chain aggregation observed in experiments of ELPs, they guide the phenomenological CG model development by highlighting the solvent induced polymer-polymer effective interactions with changing temperature. In the CG simulations, we capture the LCST polymer aggregation by increasing polymer-polymer effective attractive interactions in an implicit solvent. We examine the impact of conjugating a block of LCST polymer to another rigid unresponsive macromolecular block on the LCST-like transition. We find that when multiple LCST polymers are conjugated to a rigid polymer block, increased crowding of the LCST polymers shifts the onset of chain aggregation to smaller effective polymer-polymer attraction compared to the free LCST polymers. These simulation results provide guidance on the design of conjugated bio-mimetic thermoresponsive materials, and shape the fundamental understanding of the impact of polymer crowding on phase behavior in thermoresponsive LCST polymer systems.

Using state-and-transition modeling to account for imperfect detection in invasive species management

Science.gov (United States)

Frid, Leonardo; Holcombe, Tracy; Morisette, Jeffrey T.; Olsson, Aaryn D.; Brigham, Lindy; Bean, Travis M.; Betancourt, Julio L.; Bryan, Katherine

2013-01-01

Buffelgrass, a highly competitive and flammable African bunchgrass, is spreading rapidly across both urban and natural areas in the Sonoran Desert of southern and central Arizona. Damages include increased fire risk, losses in biodiversity, and diminished revenues and quality of life. Feasibility of sustained and successful mitigation will depend heavily on rates of spread, treatment capacity, and cost–benefit analysis. We created a decision support model for the wildland–urban interface north of Tucson, AZ, using a spatial state-and-transition simulation modeling framework, the Tool for Exploratory Landscape Scenario Analyses. We addressed the issues of undetected invasions, identifying potentially suitable habitat and calibrating spread rates, while answering questions about how to allocate resources among inventory, treatment, and maintenance. Inputs to the model include a state-and-transition simulation model to describe the succession and control of buffelgrass, a habitat suitability model, management planning zones, spread vectors, estimated dispersal kernels for buffelgrass, and maps of current distribution. Our spatial simulations showed that without treatment, buffelgrass infestations that started with as little as 80 ha (198 ac) could grow to more than 6,000 ha by the year 2060. In contrast, applying unlimited management resources could limit 2060 infestation levels to approximately 50 ha. The application of sufficient resources toward inventory is important because undetected patches of buffelgrass will tend to grow exponentially. In our simulations, areas affected by buffelgrass may increase substantially over the next 50 yr, but a large, upfront investment in buffelgrass control could reduce the infested area and overall management costs.

Vacuum transitions in dual models

International Nuclear Information System (INIS)

Pashnev, A.I.; Volkov, D.V.; Zheltukhin, A.A.

1976-01-01

The investigation is continued of the spontaneous vacuum transition problem in the Neview-Schwartz dual model (NSDM). It is shown that vacuum transitions allow disclosing of supplementary degeneration in the resonance state spectrum. The dual amplitudes possess an internal structure corresponding to the presence of an infinite number of quarks with increasing masses and retained charges. The Adler principle holds. Analytic continuation on the constant of induced vacuum transitions makes it possible to establish the existence of spontaneous vacuum transitions in the NSDM. The consequence of this fact is the exact SU(2) symmetry of π, rho meson trajectories and the Higgs mechanism in the model. In this case the ratios of masses of particles leading trajectories are analogous to those obtained in the current algebra. It is shown that in the NSDM there arises chiral SU(2) x SU(2) x U(1) x U(1) x ... symmetry resulting from spontaneous vacuum transitions

Monte Carlo Simulations of Compressible Ising Models: Do We Understand Them?

Science.gov (United States)

Landau, D. P.; Dünweg, B.; Laradji, M.; Tavazza, F.; Adler, J.; Cannavaccioulo, L.; Zhu, X.

Extensive Monte Carlo simulations have begun to shed light on our understanding of phase transitions and universality classes for compressible Ising models. A comprehensive analysis of a Landau-Ginsburg-Wilson hamiltonian for systems with elastic degrees of freedom resulted in the prediction that there should be four distinct cases that would have different behavior, depending upon symmetries and thermodynamic constraints. We shall provide an account of the results of careful Monte Carlo simulations for a simple compressible Ising model that can be suitably modified so as to replicate all four cases.

Computer simulation of 2D grain growth using a cellular automata model based on the lowest energy principle

International Nuclear Information System (INIS)

He Yizhu; Ding Hanlin; Liu Liufa; Shin, Keesam

2006-01-01

The morphology, topology and kinetics of normal grain growth in two-dimension were studied by computer simulation using a cellular automata (Canada) model based on the lowest energy principle. The thermodynamic energy that follows Maxwell-Boltzmann statistics has been introduced into this model for the calculation of energy change. The transition that can reduce the system energy to the lowest level is chosen to occur when there is more than one possible transition direction. The simulation results show that the kinetics of normal grain growth follows the Burke equation with the growth exponent m = 2. The analysis of topology further indicates that normal grain growth can be simulated fairly well by the present CA model. The vanishing of grains with different number of sides is discussed in the simulation

Molecular dynamics simulation of the rotational order-disorder phase transition in calcite

International Nuclear Information System (INIS)

Kawano, Jun; Miyake, Akira; Shimobayashi, Norimasa; Kitamura, Masao

2009-01-01

Molecular dynamics (MD) simulation of calcite was carried out with the interatomic potential model based on ab initio calculations to elucidate the phase relations for calcite polymorphs and the mechanism of the rotational order-disorder transition of calcite at high temperature at the atomic scale. From runs of MD calculations with increasing temperature within a pressure range of 1 atm and 2 GPa, the transition of calcite with R3-barc symmetry into a high-temperature phase with R3-barm symmetry was reproduced. In the high-temperature R3-barm phase, CO 3 groups vibrate with large amplitudes either around the original positions in the R3-barc structure or around other positions rotated ± 60 deg., and their positions change continuously with time. Moreover, contrary to the suggestion of previous investigators, the motion of CO 3 groups is not two-dimensional. At 1 atm, the transition between R3-barc and R3-barm is first order in character. Upon increasing temperature at high pressure, however, first a first-order isosymmetric phase transition between the R3-barc phases occurs, which corresponds to the start of ± 120 deg. flipping of CO 3 groups. Then, at higher temperatures, the transition of R3-barc to R3-barm phases happens, which can be considered second order. This set of two types of transitions at elevated pressure can be characterized by the appearance of an 'intermediate' R3-barc phase between the stable region of calcite and the high-temperature R3-barm phase, which may correspond to the CaCO 3 -IV phase.

The extent of the glass transition from molecular simulation revealing an overcrank effect.

Science.gov (United States)

Godey, François; Fleury, Alexandre; Ghoufi, Aziz; Soldera, Armand

2018-02-15

A deep understanding of the transition between rubber and amorphous state characterized by a glass transition temperature, T g , is still a source of discussions. In this work, we highlight the role of molecular simulation in revealing explicitly this temperature dependent behavior. By reporting the specific volume, the thermal expansion coefficient and the heat capacity versus the temperature, we actually show that the glass transition domain extends to a greater range of temperature, compared with experiments. This significant enlargement width is due to the fast cooling rate, and actually explains the difficulty to locate T g . This result is the manifestation of an overcranking effect used by high-speed cameras to reveal slow-motion. Accordingly, atomistic simulation offers the significant opportunity to show that the transition from the rubber state to the glass phase should be detailed in terms of the degrees of freedom freeze. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Slow dynamics and glass transition in simulated free-standing polymer films: a possible relation between global and local glass transition temperatures

International Nuclear Information System (INIS)

Peter, S; Meyer, H; Baschnagel, J; Seemann, R

2007-01-01

We employ molecular dynamics simulations to explore the influence that the surface of a free-standing polymer film exerts on its structural relaxation when the film is cooled toward the glass transition. Our simulations are concerned with the features of a coarse-grained bead-spring model in a temperature regime above the critical temperature T c of mode-coupling theory. We find that the film dynamics is spatially heterogeneous. Monomers at the free surface relax much faster than they would in the bulk at the same temperature T. The fast relaxation of the surface layer continuously turns into bulk-like relaxation with increasing distance y from the surface. This crossover remains smooth for all T, but its range grows on cooling. We show that it is possible to associate a gradient in critical temperatures T c (y) with the gradient in the relaxation dynamics. This finding is in qualitative agreement with experimental results on supported polystyrene (PS) films (Ellison and Torkelson 2003 Nat. Mater. 2 695). Furthermore we show that the y dependence of T c (y) can be expressed in terms of the depression of T c (h)-the global T c for a film of thickness h-if we assume that T c (h) is the arithmetic mean of T c (y) and parameterize the depression of T c (h) by T c (h) = T c /(1+h 0 /h), a formula suggested by Herminghaus et al (2001 Eur. Phys. J. E 5 531) for the reduction of the glass transition temperature in supported PS films. We demonstrate the validity of this formula by comparing our simulation results to results from other simulations and experiments

An experimentally validated simulation model for a four-stage spray dryer

DEFF Research Database (Denmark)

Petersen, Lars Norbert; Poulsen, Niels Kjølstad; Niemann, Hans Henrik

2017-01-01

mathematical model is an index-1 differential algebraic equation (DAE) model with 12 states, 9 inputs, 8 disturbances, and 30 parameters. The parameters in the model are identified from well-excited experimental data obtained from the industrialtype spray dryer. The simulated outputs ofthe model are validated...... is divided into four consecutive stages: a primary spray drying stage, two heated fluid bed stages, and a cooling fluid bed stage. Each of these stages in the model is assumed ideally mixed and the dynamics are described by mass- and energy balances. These balance equations are coupled with constitutive...... equations such as a thermodynamic model, the water evaporation rate, the heat transfer rates, and an equation for the stickiness of the powder (glass transition temperature). Laboratory data is used to model the equilibrium moisture content and the glass transition temperature of the powder. The resulting...

A Micromechanics-Based Elastoplastic Damage Model for Rocks with a Brittle-Ductile Transition in Mechanical Response

Science.gov (United States)

Hu, Kun; Zhu, Qi-zhi; Chen, Liang; Shao, Jian-fu; Liu, Jian

2018-06-01

As confining pressure increases, crystalline rocks of moderate porosity usually undergo a transition in failure mode from localized brittle fracture to diffused damage and ductile failure. This transition has been widely reported experimentally for several decades; however, satisfactory modeling is still lacking. The present paper aims at modeling the brittle-ductile transition process of rocks under conventional triaxial compression. Based on quantitative analyses of experimental results, it is found that there is a quite satisfactory linearity between the axial inelastic strain at failure and the confining pressure prescribed. A micromechanics-based frictional damage model is then formulated using an associated plastic flow rule and a strain energy release rate-based damage criterion. The analytical solution to the strong plasticity-damage coupling problem is provided and applied to simulate the nonlinear mechanical behaviors of Tennessee marble, Indiana limestone and Jinping marble, each presenting a brittle-ductile transition in stress-strain curves.

Demographic model of the Neolithic transition in Central Europe

Directory of Open Access Journals (Sweden)

Patrik Galeta

2009-12-01

Full Text Available Several recent lines of evidence indicate more intensive contact between LBK farmers and indigenous foragers in Central Europe (5600–5400 calBC. Strong continuity has been identified between Mesolithic and Neolithic material cultures; faunal assemblages, and isotopic analyses of diet have revealed a greater role of hunting in LBK communities; genetic analyses have suggested that the modern Central European gene pool is mainly of Palaeolithic origin. Surprisingly little attention has been paid to demographic aspects of the Neolithic transition. In our study, demographic simulations were performed to assess the demographic conditions that would allow LBK farmers to spread across central Europe without any admixture with Mesolithic foragers. We constructed a stochastic demographic model of changes in farming population size. Model parameters were constrained by data from human demography, archaeology, and human ecology. Our results indicate that the establishment of farming communities in Central Europe without an admixture with foragers was highly improbable. The demographic conditions necessary for colonization were beyond the potential of the Neolithic population. Our study supports the integrationists’ view of the Neolithic transition in Central Europe.

Mixed-order phase transition in a one-dimensional model.

Science.gov (United States)

Bar, Amir; Mukamel, David

2014-01-10

We introduce and analyze an exactly soluble one-dimensional Ising model with long range interactions that exhibits a mixed-order transition, namely a phase transition in which the order parameter is discontinuous as in first order transitions while the correlation length diverges as in second order transitions. Such transitions are known to appear in a diverse classes of models that are seemingly unrelated. The model we present serves as a link between two classes of models that exhibit a mixed-order transition in one dimension, namely, spin models with a coupling constant that decays as the inverse distance squared and models of depinning transitions, thus making a step towards a unifying framework.

Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies

Science.gov (United States)

Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger

2018-02-01

Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995), 10.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012), 10.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.

Transition point prediction in a multicomponent lattice Boltzmann model: Forcing scheme dependencies.

Science.gov (United States)

Küllmer, Knut; Krämer, Andreas; Joppich, Wolfgang; Reith, Dirk; Foysi, Holger

2018-02-01

Pseudopotential-based lattice Boltzmann models are widely used for numerical simulations of multiphase flows. In the special case of multicomponent systems, the overall dynamics are characterized by the conservation equations for mass and momentum as well as an additional advection diffusion equation for each component. In the present study, we investigate how the latter is affected by the forcing scheme, i.e., by the way the underlying interparticle forces are incorporated into the lattice Boltzmann equation. By comparing two model formulations for pure multicomponent systems, namely the standard model [X. Shan and G. D. Doolen, J. Stat. Phys. 81, 379 (1995)JSTPBS0022-471510.1007/BF02179985] and the explicit forcing model [M. L. Porter et al., Phys. Rev. E 86, 036701 (2012)PLEEE81539-375510.1103/PhysRevE.86.036701], we reveal that the diffusion characteristics drastically change. We derive a generalized, potential function-dependent expression for the transition point from the miscible to the immiscible regime and demonstrate that it is shifted between the models. The theoretical predictions for both the transition point and the mutual diffusion coefficient are validated in simulations of static droplets and decaying sinusoidal concentration waves, respectively. To show the universality of our analysis, two common and one new potential function are investigated. As the shift in the diffusion characteristics directly affects the interfacial properties, we additionally show that phenomena related to the interfacial tension such as the modeling of contact angles are influenced as well.

Critical exponents of the transition from incoherence to partial oscillation death in the Winfree model

International Nuclear Information System (INIS)

Basnarkov, Lasko; Urumov, Viktor

2009-01-01

We consider an analytically solvable version of the Winfree model of synchronization of phase oscillators (proposed by Ariaratnam and Strogatz 2001 Phys. Rev. Lett. 86 4278). It is obtained that the transition from incoherence to a partial death state is characterized by third-order or higher phase transitions according to the Ehrenfest classification. The order of the transition depends on the shape of the distribution function for natural frequencies of oscillators in the vicinity of their lowest frequency. The corresponding critical exponents are found analytically and verified with numerical simulations of equations of motion. We also consider the generalized Winfree model with the interaction strength proportional to a power of the Kuramoto order parameter and find the domain where the critical exponent remains unchanged by this modification

Chapter 5: Application of state-and-transition models to evaluate wildlife habitat

Science.gov (United States)

Anita T. Morzillo; Pamela Comeleo; Blair Csuti; Stephanie Lee

2014-01-01

Wildlife habitat analysis often is a central focus of natural resources management and policy. State-and-transition models (STMs) allow for simulation of landscape level ecological processes, and for managers to test “what if” scenarios of how those processes may affect wildlife habitat. This chapter describes the methods used to link STM output to wildlife habitat to...

The nature of the continuous non-equilibrium phase transition of Axelrod's model

Science.gov (United States)

Peres, Lucas R.; Fontanari, José F.

2015-09-01

Axelrod's model in the square lattice with nearest-neighbors interactions exhibits culturally homogeneous as well as culturally fragmented absorbing configurations. In the case in which the agents are characterized by F = 2 cultural features and each feature assumes k states drawn from a Poisson distribution of parameter q, these regimes are separated by a continuous transition at qc = 3.10 +/- 0.02 . Using Monte Carlo simulations and finite-size scaling we show that the mean density of cultural domains μ is an order parameter of the model that vanishes as μ ∼ (q - q_c)^β with β = 0.67 +/- 0.01 at the critical point. In addition, for the correlation length critical exponent we find ν = 1.63 +/- 0.04 and for Fisher's exponent, τ = 1.76 +/- 0.01 . This set of critical exponents places the continuous phase transition of Axelrod's model apart from the known universality classes of non-equilibrium lattice models.

Phase transitions in the q -voter model with noise on a duplex clique

Science.gov (United States)

Chmiel, Anna; Sznajd-Weron, Katarzyna

2015-11-01

We study a nonlinear q -voter model with stochastic noise, interpreted in the social context as independence, on a duplex network. To study the role of the multilevelness in this model we propose three methods of transferring the model from a mono- to a multiplex network. They take into account two criteria: one related to the status of independence (LOCAL vs GLOBAL) and one related to peer pressure (AND vs OR). In order to examine the influence of the presence of more than one level in the social network, we perform simulations on a particularly simple multiplex: a duplex clique, which consists of two fully overlapped complete graphs (cliques). Solving numerically the rate equation and simultaneously conducting Monte Carlo simulations, we provide evidence that even a simple rearrangement into a duplex topology may lead to significant changes in the observed behavior. However, qualitative changes in the phase transitions can be observed for only one of the considered rules: LOCAL&AND. For this rule the phase transition becomes discontinuous for q =5 , whereas for a monoplex such behavior is observed for q =6 . Interestingly, only this rule admits construction of realistic variants of the model, in line with recent social experiments.

Markov Transition Model to Dementia with Death as a Competing Event.

Science.gov (United States)

Wei, Shaoceng; Xu, Liou; Kryscio, Richard J

2014-12-01

This study evaluates the effect of death as a competing event to the development of dementia in a longitudinal study of the cognitive status of elderly subjects. A multi-state Markov model with three transient states: intact cognition, mild cognitive impairment (M.C.I.) and global impairment (G.I.) and one absorbing state: dementia is used to model the cognitive panel data; transitions among states depend on four covariates age, education, prior state (intact cognition, or M.C.I., or G.I.) and the presence/absence of an apolipoprotein E-4 allele (APOE4). A Weibull model and a Cox proportional hazards (Cox PH) model are used to fit the survival from death based on age at entry and the APOE4 status. A shared random effect correlates this survival time with the transition model. Simulation studies determine the sensitivity of the maximum likelihood estimates to the violations of the Weibull and Cox PH model assumptions. Results are illustrated with an application to the Nun Study, a longitudinal cohort of 672 participants 75+ years of age at baseline and followed longitudinally with up to ten cognitive assessments per nun.

Mathematical modeling of photoinitiated coating degradation: Effects of coating glass transition temperature and light stabilizers

DEFF Research Database (Denmark)

Kiil, Søren; G.de With, R.A.T.M.Van Benthem

2013-01-01

A mathematical model, describing coating degradation mechanisms of thermoset coatings exposed to ultraviolet radiation and humidity at constant temperature, was extended to simulate the behavior of a coating with a low glass transition temperature. The effects of adding light stabilizers (a UV...

Modelling the energy transition in cities

Energy Technology Data Exchange (ETDEWEB)

Huber, Felix [Wuppertal Univ. (Germany). Dept. of Civil Engineering; Schwarze, Bjoern; Spiekermann, Klaus; Wegener, Michael [Spiekermann und Wegener Urban and Regional Research, Dortmund (Germany)

2013-09-01

The history of cities is a history of energy transitions. In the medieval city heating and cooking occurred with wood and peat. The growth of the industrial city in the 19th century was built on coal and electricity. The sprawling metropolis of the 20th century was made possible by oil and gas. How will the city of the 21st century look after the next energy transition from fossil to renewable energy? This paper reports on the extension of an urban land-use transport interaction model to a model of the energy transition in the Ruhr Area, a five-million agglomeration in Germany. The paper presents the planned model extensions and how they are to be integrated into the model and shows first preliminary results.

A Conceptual Model for Leadership Transition

Science.gov (United States)

Manderscheid, Steven V.; Ardichvili, Alexandre

2008-01-01

The purpose of this study was to develop a model of leadership transition based on an integrative review of literature. The article establishes a compelling case for focusing on leadership transitions as an area for study and leadership development practitioner intervention. The proposed model in this study identifies important success factors…

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Science.gov (United States)

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

Evolutionary modelling of transitions to sustainable development

International Nuclear Information System (INIS)

Safarzynska, K.

2010-01-01

This thesis has examined how evolutionary economics can contribute to modelling the micromechanisms that underlie transitions towards sustainable development. In general, transitions are fundamental or structural system changes. They involve, or even require, escaping lock-in of dominant, environmentally unsustainable technologies, introducing major technical or social innovations, and changing prevailing social practices and structures. Due to the complexity of socioeconomic interactions, it is not always possible to identify, and thus target with appropriate policy instruments, causes of specific unsustainable patterns of behaviour. Formal modelling exercises can help improve our understanding of the interaction of various transition mechanisms which are otherwise difficult to grasp intuitively. They allow exploring effects of policy interventions in complex systems. However, existing models of transitions focus on social phenomena and seldom address economic problems. As opposed, mainstream (neoclassical) economic models of technological change do not account for social interactions, and changing heterogeneity of users and their perspectives - even though all of these can influence the direction of innovations and patterns of socio-technological development. Evolutionary economics offers an approach that goes beyond neoclassical economics - in the sense of employing more realistic assumptions regarding the behaviour and heterogeneity of consumers, firms and investors. It can complement current transition models by providing them with a better understanding of associated economic dynamics. In this thesis, formal models were proposed to illustrate the usefulness of a range of evolutionary-economic techniques for modelling transitions. Modelling exercises aimed to explain the core properties of socio-economic systems, such as lock-in, path-dependence, coevolution, group selection and recombinant innovation. The studies collected in this dissertation illustrate that

MAPIT: A new software tool to assist in the transition from conceptual model to numerical simulation models

International Nuclear Information System (INIS)

Canales, T.W.; Grant, C.W.

1996-01-01

MapIt is a new software tool developed at Lawrence Livermore National Laboratory to assist ground water remediation professionals in generating numerical simulation models from a variety of physical and chemical data sources and the corresponding 1, 2, and 3 dimensional conceptual models that emerge from analysis of such data

Conditional Stochastic Models in Reduced Space: Towards Efficient Simulation of Tropical Cyclone Precipitation Patterns

Science.gov (United States)

Dodov, B.

2017-12-01

Stochastic simulation of realistic and statistically robust patterns of Tropical Cyclone (TC) induced precipitation is a challenging task. It is even more challenging in a catastrophe modeling context, where tens of thousands of typhoon seasons need to be simulated in order to provide a complete view of flood risk. Ultimately, one could run a coupled global climate model and regional Numerical Weather Prediction (NWP) model, but this approach is not feasible in the catastrophe modeling context and, most importantly, may not provide TC track patterns consistent with observations. Rather, we propose to leverage NWP output for the observed TC precipitation patterns (in terms of downscaled reanalysis 1979-2015) collected on a Lagrangian frame along the historical TC tracks and reduced to the leading spatial principal components of the data. The reduced data from all TCs is then grouped according to timing, storm evolution stage (developing, mature, dissipating, ETC transitioning) and central pressure and used to build a dictionary of stationary (within a group) and non-stationary (for transitions between groups) covariance models. Provided that the stochastic storm tracks with all the parameters describing the TC evolution are already simulated, a sequence of conditional samples from the covariance models chosen according to the TC characteristics at a given moment in time are concatenated, producing a continuous non-stationary precipitation pattern in a Lagrangian framework. The simulated precipitation for each event is finally distributed along the stochastic TC track and blended with a non-TC background precipitation using a data assimilation technique. The proposed framework provides means of efficient simulation (10000 seasons simulated in a couple of days) and robust typhoon precipitation patterns consistent with observed regional climate and visually undistinguishable from high resolution NWP output. The framework is used to simulate a catalog of 10000 typhoon

Parallel Motion Simulation of Large-Scale Real-Time Crowd in a Hierarchical Environmental Model

Directory of Open Access Journals (Sweden)

Xin Wang

2012-01-01

Full Text Available This paper presents a parallel real-time crowd simulation method based on a hierarchical environmental model. A dynamical model of the complex environment should be constructed to simulate the state transition and propagation of individual motions. By modeling of a virtual environment where virtual crowds reside, we employ different parallel methods on a topological layer, a path layer and a perceptual layer. We propose a parallel motion path matching method based on the path layer and a parallel crowd simulation method based on the perceptual layer. The large-scale real-time crowd simulation becomes possible with these methods. Numerical experiments are carried out to demonstrate the methods and results.

On the fast estimation of transit times application to BWR simulated data

International Nuclear Information System (INIS)

Antonopoulos-Domis, M.; Marseguerra, M.; Padovani, E.

1996-01-01

Real time estimators of transit times are proposed. BWR noise is simulated including a global component due to rod vibration. The time obtained form the simulation is used to investigate the robustness and noise immunity of the estimators. It is found that, in presence of a coincident (global) signal, the cross-correlation function is the worst estimator. (authors)

Measured Boundary Layer Transition and Rotor Hover Performance at Model Scale

Science.gov (United States)

Overmeyer, Austin D.; Martin, Preston B.

2017-01-01

An experiment involving a Mach-scaled, 11:08 f t: diameter rotor was performed in hover during the summer of 2016 at NASA Langley Research Center. The experiment investigated the hover performance as a function of the laminar to turbulent transition state of the boundary layer, including both natural and fixed transition cases. The boundary layer transition locations were measured on both the upper and lower aerodynamic surfaces simultaneously. The measurements were enabled by recent advances in infrared sensor sensitivity and stability. The infrared thermography measurement technique was enhanced by a paintable blade surface heater, as well as a new high-sensitivity long wave infrared camera. The measured transition locations showed extensive amounts, x=c>0:90, of laminar flow on the lower surface at moderate to high thrust (CT=s > 0:068) for the full blade radius. The upper surface showed large amounts, x=c > 0:50, of laminar flow at the blade tip for low thrust (CT=s boundary layer transition models in CFD and rotor design tools. The data is expected to be used as part of the AIAA Rotorcraft SimulationWorking Group

Liquid-liquid phase transition and glass transition in a monoatomic model system.

Science.gov (United States)

Xu, Limei; Buldyrev, Sergey V; Giovambattista, Nicolas; Stanley, H Eugene

2010-01-01

We review our recent study on the polyamorphism of the liquid and glass states in a monatomic system, a two-scale spherical-symmetric Jagla model with both attractive and repulsive interactions. This potential with a parametrization for which crystallization can be avoided and both the glass transition and the liquid-liquid phase transition are clearly separated, displays water-like anomalies as well as polyamorphism in both liquid and glassy states, providing a unique opportunity to study the interplay between the liquid-liquid phase transition and the glass transition. Our study on a simple model may be useful in understanding recent studies of polyamorphism in metallic glasses.

Liquid-Liquid Phase Transition and Glass Transition in a Monoatomic Model System

Directory of Open Access Journals (Sweden)

Nicolas Giovambattista

2010-12-01

Full Text Available We review our recent study on the polyamorphism of the liquid and glass states in a monatomic system, a two-scale spherical-symmetric Jagla model with both attractive and repulsive interactions. This potential with a parametrization for which crystallization can be avoided and both the glass transition and the liquid-liquid phase transition are clearly separated, displays water-like anomalies as well as polyamorphism in both liquid and glassy states, providing a unique opportunity to study the interplay between the liquid-liquid phase transition and the glass transition. Our study on a simple model may be useful in understanding recent studies of polyamorphism in metallic glasses.

Stochastic approach to municipal solid waste landfill life based on the contaminant transit time modeling using the Monte Carlo (MC) simulation

International Nuclear Information System (INIS)

Bieda, Bogusław

2013-01-01

The paper is concerned with application and benefits of MC simulation proposed for estimating the life of a modern municipal solid waste (MSW) landfill. The software Crystal Ball® (CB), simulation program that helps analyze the uncertainties associated with Microsoft® Excel models by MC simulation, was proposed to calculate the transit time contaminants in porous media. The transport of contaminants in soil is represented by the one-dimensional (1D) form of the advection–dispersion equation (ADE). The computer program CONTRANS written in MATLAB language is foundation to simulate and estimate the thickness of landfill compacted clay liner. In order to simplify the task of determining the uncertainty of parameters by the MC simulation, the parameters corresponding to the expression Z2 taken from this program were used for the study. The tested parameters are: hydraulic gradient (HG), hydraulic conductivity (HC), porosity (POROS), linear thickness (TH) and diffusion coefficient (EDC). The principal output report provided by CB and presented in the study consists of the frequency chart, percentiles summary and statistics summary. Additional CB options provide a sensitivity analysis with tornado diagrams. The data that was used include available published figures as well as data concerning the Mittal Steel Poland (MSP) S.A. in Kraków, Poland. This paper discusses the results and show that the presented approach is applicable for any MSW landfill compacted clay liner thickness design. -- Highlights: ► Numerical simulation of waste in porous media is proposed. ► Statistic outputs based on correct assumptions about probability distribution are presented. ► The benefits of a MC simulation are examined. ► The uniform probability distribution is studied. ► I report a useful tool applied to determine the life of a modern MSW landfill.

Stochastic approach to municipal solid waste landfill life based on the contaminant transit time modeling using the Monte Carlo (MC) simulation

Energy Technology Data Exchange (ETDEWEB)

Bieda, Boguslaw, E-mail: bbieda@zarz.agh.edu.pl

2013-01-01

The paper is concerned with application and benefits of MC simulation proposed for estimating the life of a modern municipal solid waste (MSW) landfill. The software Crystal Ball Registered-Sign (CB), simulation program that helps analyze the uncertainties associated with Microsoft Registered-Sign Excel models by MC simulation, was proposed to calculate the transit time contaminants in porous media. The transport of contaminants in soil is represented by the one-dimensional (1D) form of the advection-dispersion equation (ADE). The computer program CONTRANS written in MATLAB language is foundation to simulate and estimate the thickness of landfill compacted clay liner. In order to simplify the task of determining the uncertainty of parameters by the MC simulation, the parameters corresponding to the expression Z2 taken from this program were used for the study. The tested parameters are: hydraulic gradient (HG), hydraulic conductivity (HC), porosity (POROS), linear thickness (TH) and diffusion coefficient (EDC). The principal output report provided by CB and presented in the study consists of the frequency chart, percentiles summary and statistics summary. Additional CB options provide a sensitivity analysis with tornado diagrams. The data that was used include available published figures as well as data concerning the Mittal Steel Poland (MSP) S.A. in Krakow, Poland. This paper discusses the results and show that the presented approach is applicable for any MSW landfill compacted clay liner thickness design. -- Highlights: Black-Right-Pointing-Pointer Numerical simulation of waste in porous media is proposed. Black-Right-Pointing-Pointer Statistic outputs based on correct assumptions about probability distribution are presented. Black-Right-Pointing-Pointer The benefits of a MC simulation are examined. Black-Right-Pointing-Pointer The uniform probability distribution is studied. Black-Right-Pointing-Pointer I report a useful tool applied to determine the life of a

The transition probabilities of the reciprocity model

NARCIS (Netherlands)

Snijders, T.A.B.

1999-01-01

The reciprocity model is a continuous-time Markov chain model used for modeling longitudinal network data. A new explicit expression is derived for its transition probability matrix. This expression can be checked relatively easily. Some properties of the transition probabilities are given, as well

Numerical simulations of the laminar-turbulent transition process in plane Poiseuille flow

International Nuclear Information System (INIS)

Kleiser, L.

1982-04-01

Laminar-turbulent transition in plane Poiseuille flow is simulated by numerical integration of the time-dependent three-dimensional Navier-Stokes equations for incompressible flow. The mathematical model of a spatially periodic, timewise developing flow in a moving frame of reference is used to match vibrating-ribbon experiments of Nishioka et al. The numerical discretisation is based on a spectral method with Fourier and Chebyshev polynomial expansions in space and second order finite differences in time. The pressure is calculated using a new method which enforces incompressibility and boundary conditions exactly. This is achieved by deriving the correct boundary conditions for the pressure Poisson equation. The numerical results obtained for two-dimensional finite amplitude disturbances are consistent with nonlinear stability theory. The time-periodic secondary flow is attained by the time-dependent calculation with reasonable accuracy after a long quasi-steady state. No sign of two-dimensional instability, but strong three-dimensional instability as well of the periodic secondary flow as of the quasi-steady state is found. This secondary three-dimensional instability is shown to be responsible for transition. It is shown that the three-dimensional simulations presented here reproduce the experimentally observed transition process up to the spike stage. Detailed comparisons with measurements of mean velocity, rms-values of fluctuation and instantaneous velocity distribution reveal very satisfactory agreement. The formation of peak-valley structure, longitudinal vortices, local high-shear layers and distinct spike-type signals is shown. In addition, the three-dimensional flow field structure before breakdown is investigated. An array of horseshoe vortices similar to those inferred from boundary layer flow visualization experiments is found. Spike signals are produced by local accumulations of low-speed fluid in the downstream loops of these vortices. (orig.) [de

Simulations of the L-H transition on experimental advanced superconducting Tokamak

International Nuclear Information System (INIS)

Weiland, Jan

2014-01-01

We have simulated the L-H transition on the EAST tokamak [Baonian Wan, EAST and HT-7 Teams, and International Collaborators, “Recent experiments in the EAST and HT-7 superconducting tokamaks,” Nucl. Fusion 49, 104011 (2009)] using a predictive transport code where ion and electron temperatures, electron density, and poloidal and toroidal momenta are simulated self consistently. This is, as far as we know, the first theory based simulation of an L-H transition including the whole radius and not making any assumptions about where the barrier should be formed. Another remarkable feature is that we get H-mode gradients in agreement with the α – α d diagram of Rogers et al. [Phys. Rev. Lett. 81, 4396 (1998)]. Then, the feedback loop emerging from the simulations means that the L-H power threshold increases with the temperature at the separatrix. This is a main feature of the C-mod experiments [Hubbard et al., Phys. Plasmas 14, 056109 (2007)]. This is also why the power threshold depends on the direction of the grad B drift in the scrape off layer and also why the power threshold increases with the magnetic field. A further significant general H-mode feature is that the density is much flatter in H-mode than in L-mode

A harmonic transition state theory model for defect initiation in crystals

International Nuclear Information System (INIS)

Delph, T J; Cao, P; Park, H S; Zimmerman, J A

2013-01-01

We outline here a model for the initiation of defects in crystals based upon harmonic transition state theory (hTST). This model combines a previously developed model for zero-temperature defect initiation with a multi-dimensional hTST model that is capable of accurately predicting the effects of temperature and loading rate upon defect initiation. The model has several features that set it apart from previous efforts along these lines, most notably a straightforward method of determining the energy barrier between adjacent equilibrium states that does not depend upon a priori information concerning the nature of the defect. We apply the model to two examples, triaxial stretching of a perfect fcc crystal and nanoindentation of a gold substrate. Very good agreement is found between the predictions of the model and independent molecular dynamics (MD) simulations. Among other things, the model predicts a strong dependence of the defect initiation behavior upon the loading parameter. A very attractive feature of this model is that it is valid for arbitrarily slow loading rates, in particular loading rates achievable in the laboratory, and suffers from none of the limitations in this regard inherent in MD simulations. (paper)

Easing student transition to graduate nurse: a SIMulated Professional Learning Environment (SIMPLE) for final year student nurses.

Science.gov (United States)

Liaw, Sok Ying; Koh, Yiwen; Dawood, Rabiah; Kowitlawakul, Yanika; Zhou, Wentao; Lau, Siew Tiang

2014-03-01

Preparing nursing students for making the transition to graduate nurse is crucial for entry into practice. Final year student nurses at the National University of Singapore (NUS) are required to undergo a consolidated clinical practice to prepare them for their transition to graduate nurse. To describe the development, implementation and evaluation of a simulation program known as SIMulated Professional Learning Environment (SIMPLE) in preparing the final year student nurses for their clinical practicum in transition to graduate nurse practice. A set of simulation features and best practices were used as conceptual framework to develop and implement the simulation program. 94 final year student nurses participated in the 15-hour SIMPLE program that incorporated multiple simulation scenarios based on actual ward clinical practices. Pre and post-tests were conducted to assess the students' preparedness for their clinical practice in transition to graduate nurse practice. The students also completed a satisfaction questionnaire and open questions to evaluate their simulation experiences. The student nurses demonstrated a significant improvement (t=12.06, pnurse practice. They were highly satisfied with their simulation learning. Themes emerged from the comments on the most valuable aspects of the SIMPLE program and ways to improve the program. The study provided evidences on the effectiveness of the SIMPLE program in enhancing the students' preparedness for their transition to graduate nurse practice. A key success of the SIMPLE program was the used of simulation strategy and the involvement of practicing nurses that closely linked the students with the realities of current nursing practice to prepare them for the role of staff nurses. Copyright © 2013 Elsevier Ltd. All rights reserved.

Modeling ramp compression experiments using large-scale molecular dynamics simulation.

Energy Technology Data Exchange (ETDEWEB)

Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I. (University of California, San Diego); Winey, J. Michael (Washington State University); Gupta, Yogendra Mohan (Washington State University); Lane, J. Matthew D.; Ditmire, Todd (University of Texas at Austin); Quevedo, Hernan J. (University of Texas at Austin)

2011-10-01

Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

Cost Effective Community Based Dementia Screening: A Markov Model Simulation

Directory of Open Access Journals (Sweden)

Erin Saito

2014-01-01

Full Text Available Background. Given the dementia epidemic and the increasing cost of healthcare, there is a need to assess the economic benefit of community based dementia screening programs. Materials and Methods. Markov model simulations were generated using data obtained from a community based dementia screening program over a one-year period. The models simulated yearly costs of caring for patients based on clinical transitions beginning in pre dementia and extending for 10 years. Results. A total of 93 individuals (74 female, 19 male were screened for dementia and 12 meeting clinical criteria for either mild cognitive impairment (n=7 or dementia (n=5 were identified. Assuming early therapeutic intervention beginning during the year of dementia detection, Markov model simulations demonstrated 9.8% reduction in cost of dementia care over a ten-year simulation period, primarily through increased duration in mild stages and reduced time in more costly moderate and severe stages. Discussion. Community based dementia screening can reduce healthcare costs associated with caring for demented individuals through earlier detection and treatment, resulting in proportionately reduced time in more costly advanced stages.

Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8

KAUST Repository

Zhang, Chen

2014-09-04

© 2014 American Chemical Society. Understanding the crystal-size dependence of both guest adsorption and structural transitions of nanoporous solids is crucial to the development of these materials. We find that nano-sized metal-organic framework (MOF) crystals have significantly different guest adsorption properties compared to the bulk material. A new methodology is developed to simulate the adsorption and transition behavior of entire MOF nanoparticles. Our simulations predict that the transition pressure significantly increases with decreasing particle size, in agreement with crystal-size-dependent experimental measurements of the N2-ZIF-8 system. We also propose a simple core-shell model to examine this effect on length scales that are inaccessible to simulations and again find good agreement with experiments. This study is the first to examine particle size effects on structural transitions in ZIFs and provides a thermodynamic framework for understanding the underlying mechanism.

The simplest classical models of topological transitions

International Nuclear Information System (INIS)

Konstantinov, M.Yu.

1983-01-01

It is shown that simplest classical models of topologigal transitions possess scalar singularity of curvature with a point carrier being a source of space-time incompleteness. It is also shown that the condition of energy dominance is broken near the topological transition, asymptotic behaviour of the curvature tensor (growth of curvature at approximation to the topological transition) and energy-momentum tensor of (breaking the condition of energy dominance) being a common property of the considered models and being completely determined by the type of topological transition

Allosteric transitions of supramolecular systems explored by network models: application to chaperonin GroEL.

Directory of Open Access Journals (Sweden)

Zheng Yang

2009-04-01

Full Text Available Identification of pathways involved in the structural transitions of biomolecular systems is often complicated by the transient nature of the conformations visited across energy barriers and the multiplicity of paths accessible in the multidimensional energy landscape. This task becomes even more challenging in exploring molecular systems on the order of megadaltons. Coarse-grained models that lend themselves to analytical solutions appear to be the only possible means of approaching such cases. Motivated by the utility of elastic network models for describing the collective dynamics of biomolecular systems and by the growing theoretical and experimental evidence in support of the intrinsic accessibility of functional substates, we introduce a new method, adaptive anisotropic network model (aANM, for exploring functional transitions. Application to bacterial chaperonin GroEL and comparisons with experimental data, results from action minimization algorithm, and previous simulations support the utility of aANM as a computationally efficient, yet physically plausible, tool for unraveling potential transition pathways sampled by large complexes/assemblies. An important outcome is the assessment of the critical inter-residue interactions formed/broken near the transition state(s, most of which involve conserved residues.

A particle based simulation model for glacier dynamics

Directory of Open Access Journals (Sweden)

J. A. Åström

2013-10-01

Full Text Available A particle-based computer simulation model was developed for investigating the dynamics of glaciers. In the model, large ice bodies are made of discrete elastic particles which are bound together by massless elastic beams. These beams can break, which induces brittle behaviour. At loads below fracture, beams may also break and reform with small probabilities to incorporate slowly deforming viscous behaviour in the model. This model has the advantage that it can simulate important physical processes such as ice calving and fracturing in a more realistic way than traditional continuum models. For benchmarking purposes the deformation of an ice block on a slip-free surface was compared to that of a similar block simulated with a Finite Element full-Stokes continuum model. Two simulations were performed: (1 calving of an ice block partially supported in water, similar to a grounded marine glacier terminus, and (2 fracturing of an ice block on an inclined plane of varying basal friction, which could represent transition to fast flow or surging. Despite several approximations, including restriction to two-dimensions and simplified water-ice interaction, the model was able to reproduce the size distributions of the debris observed in calving, which may be approximated by universal scaling laws. On a moderate slope, a large ice block was stable and quiescent as long as there was enough of friction against the substrate. For a critical length of frictional contact, global sliding began, and the model block disintegrated in a manner suggestive of a surging glacier. In this case the fragment size distribution produced was typical of a grinding process.

Dynamic investigation of mode transition in inductively coupled plasma with a hybrid model

International Nuclear Information System (INIS)

Zhao Shuxia; Gao Fei; Wang Younian

2009-01-01

Industrial inductively coupled plasma (ICP) sources are always operated in low gas pressure 10-100 mTorr, therefore in order to accurately investigate the mode transition of ICP, we developed our pure fluid model (2009 J. Appl. Phys. 105 083306) into a hybrid fluid/Monte Carlo (MC) model, where the MC part is exploited to take in more dynamic characteristics of electrons and self-consistently calculate the rate coefficients and electron temperature used in the fluid module, and more crucially to study the electron energy distribution function (EEDF) evolution with mode transition. Due to the introduction of the nonlocal property of the electrons at relatively low pressures, the dependences of the plasma density on the coil current, including the mode transitions, are distinctly different at low and high pressures when simulated by this improved hybrid model (HM), while the trends for different pressures obtained from the original pure fluid model (PFM) are the same in all cases. Furthermore, the computed peaks of the electron density profile by the HM shift from the discharge centre in the E mode to the intense inductive field heating area (about half of the radius of the reaction chamber under the dielectric window) in H mode. In addition, the electron temperature profiles of two modes under different pressures simulated by HM are totally higher than the results of PFM. When the pressure is low, there is a minimum exhibited in the bulk plasma of the electron temperature profiles of the E mode, and along with the mode transition the distribution area of low temperature is substantially reduced. Moreover, this phenomenon disappears when the gas pressure is increased. Accompanied by this, the calculated EEDF of the E mode in the low pressure also demonstrates an absolutely dominant low energy electron fraction (about ≤5 eV); while transforming to the H discharge most of the electrons carry an energy of 1-10 eV. The tendencies of the calculated EEDF evolution with

Phase Transitions in Algebraic Cluster Models

International Nuclear Information System (INIS)

Yepez-Martinez, H.; Cseh, J.; Hess, P.O.

2006-01-01

Complete text of publication follows. Phase transitions in nuclear systems are of utmost interest. An interesting class of phase transitions can be seen in algebraic models of nuclear structure. They are called shapephase transitions due to the following reason. These models have analytically solvable limiting cases, called dynamical symmetries, which are characterized by a chain of nested subgroups. They correspond to well-defined geometrical shape and behaviour, e.g. to rotation of an ellipsoid, or spherical vibration. The general case of the model, which includes interactions described by more than one groupchain, breaks the symmetry, and changing the relative strengths of these interactions, one can go from one shape to the other. In doing so a phase-transition can be seen. A phase transition is defined as a discontinuity of some quantity as a function of the control parameter, which gives the relative strength of the interactions of different symmetries. Real phase transitions can take place only in infinite systems, like in the classical limits of these algebraic models, when the particle number N is very large: N → ∞. For finite N the discontinuities are smoothed out, nevertheless, some indications of the phase-transitions can still be there. A controlled way of breaking the dynamical symmetries may reveal another very interesting phenomenon, i.e. the appearance of a quasidynamical (or effective) symmetry. This rather general symmetry-concept of quantum mechanics corresponds to a situation, in which the symmetry-breaking interactions are so strong that the energy-eigenfunctions are not symmetric, i.e. are not basis states of an irreducible representation of the symmetry group, rather they are linear combinations of these basis states. However, they are very special linear combinations in the sense that their coefficients are (approximately) identical for states with different spin values. When this is the case, then the underlying intrinsic state is the

Topological phase transition in the two-dimensional anisotropic Heisenberg model: A study using the Replica Exchange Wang-Landau sampling

Science.gov (United States)

Figueiredo, T. P.; Rocha, J. C. S.; Costa, B. V.

2017-12-01

Although the topological Berezinskii-Kosterlitz-Thouless transition was for the first time described by 40 years ago, it is still a matter of discussion. It has been used to explain several experiments in the most diverse physical systems. In contrast with the ordinary continuous phase transitions the BKT-transition does not break any symmetry. However, in some contexts it can easily be confused with other continuous transitions, in general due to an insufficient data analysis. The two-dimensional XY (or sometimes called planar rotator) spin model is the fruit fly model describing the BKT transition. As demonstrated by Bramwell and Holdsworth (1993) the finite-size effects are more important in two-dimensions than in others due to the logarithmic system size dependence of the properties of the system. Closely related is the anisotropic two dimensional Heisenberg model (AH). Although they have the same Hamiltonian the spin variable in the former has only two degrees of freedom while the AH has three. Many works treat the AH model as undergoing a transition in the same universality class as the XY model. However, its characterization as being in the BKT class of universality deserve some investigation. This paper has two goals. First, we describe an analytical evidence showing that the AH model is in the BKT class of universality. Second, we make an extensive simulation, using the numerical Replica Exchange Wang-Landau method that corroborate our analytical calculations. From our simulation we obtain the BKT transition temperature as TBKT = 0 . 6980(10) by monitoring the susceptibility, the two point correlation function and the helicity modulus. We discuss the misuse of the fourth order Binder's cumulant to locate the transition temperature. The specific heat is shown to have a non-critical behavior as expected in the BKT transition. An analysis of the two point correlation function at low temperature, C(r) ∝r - η(T), shows that the exponent, η, is consistent

Online transition matrix identification of the state evolution model for the extended Kalman filter in electrical impedance tomography

International Nuclear Information System (INIS)

Moura, Fernando S; Aya, Julio C C; Lima, Raul G; Fleury, Agenor T

2008-01-01

One of the electrical impedance tomography objectives is to estimate the electrical resistivity distribution in a domain based only on contour electrical potential measurements caused by an imposed electrical current distribution into the boundary. In biomedical applications, the random walk model is frequently used as evolution model and, under this conditions, it is observed poor tracking ability of the Extended Kalman Filter (EKF). An analytically developed evolution model is not feasible at this moment. The present work investigates the possibility of identifying the evolution model in parallel to the EKF and updating the evolution model with certain periodicity. The evolution model is identified using the history of resistivity distribution obtained by a sensitivity matrix based algorithm. To numerically identify the linear evolution model, it is used the Ibrahim Time Domain Method, normally used to identify the transition matrix on structural dynamics. The investigation was performed by numerical simulations of a time varying domain with the addition of noise. Numerical dificulties to compute the transition matrix were solved using a Tikhonov regularization. The EKF numerical simulations suggest that the tracking ability is significantly improved.

Convergence of Transition Probability Matrix in CLVMarkov Models

Science.gov (United States)

Permana, D.; Pasaribu, U. S.; Indratno, S. W.; Suprayogi, S.

2018-04-01

A transition probability matrix is an arrangement of transition probability from one states to another in a Markov chain model (MCM). One of interesting study on the MCM is its behavior for a long time in the future. The behavior is derived from one property of transition probabilty matrix for n steps. This term is called the convergence of the n-step transition matrix for n move to infinity. Mathematically, the convergence of the transition probability matrix is finding the limit of the transition matrix which is powered by n where n moves to infinity. The convergence form of the transition probability matrix is very interesting as it will bring the matrix to its stationary form. This form is useful for predicting the probability of transitions between states in the future. The method usually used to find the convergence of transition probability matrix is through the process of limiting the distribution. In this paper, the convergence of the transition probability matrix is searched using a simple concept of linear algebra that is by diagonalizing the matrix.This method has a higher level of complexity because it has to perform the process of diagonalization in its matrix. But this way has the advantage of obtaining a common form of power n of the transition probability matrix. This form is useful to see transition matrix before stationary. For example cases are taken from CLV model using MCM called Model of CLV-Markov. There are several models taken by its transition probability matrix to find its convergence form. The result is that the convergence of the matrix of transition probability through diagonalization has similarity with convergence with commonly used distribution of probability limiting method.

The MJO Transition from Shallow to Deep Convection in CloudSat/CALIPSO Data and GISS GCM Simulations

Science.gov (United States)

DelGenio, Anthony G.; Chen, Yonghua; Kim, Daehyun; Yao, Mao-Sung

2013-01-01

The relationship between convective penetration depth and tropospheric humidity is central to recent theories of the Madden-Julian oscillation (MJO). It has been suggested that general circulation models (GCMs) poorly simulate the MJO because they fail to gradually moisten the troposphere by shallow convection and simulate a slow transition to deep convection. CloudSat and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) data are analyzed to document the variability of convection depth and its relation to water vapor during the MJO transition from shallow to deep convection and to constrain GCM cumulus parameterizations. Composites of cloud occurrence for 10MJO events show the following anticipatedMJO cloud structure: shallow and congestus clouds in advance of the peak, deep clouds near the peak, and upper-level anvils after the peak. Cirrus clouds are also frequent in advance of the peak. The Advanced Microwave Scanning Radiometer for EarthObserving System (EOS) (AMSR-E) columnwater vapor (CWV) increases by;5 mmduring the shallow- deep transition phase, consistent with the idea of moisture preconditioning. Echo-top height of clouds rooted in the boundary layer increases sharply with CWV, with large variability in depth when CWV is between;46 and 68 mm. International Satellite Cloud Climatology Project cloud classifications reproduce these climatological relationships but correctly identify congestus-dominated scenes only about half the time. A version of the Goddard Institute for Space Studies Model E2 (GISS-E2) GCM with strengthened entrainment and rain evaporation that produces MJO-like variability also reproduces the shallow-deep convection transition, including the large variability of cloud-top height at intermediate CWV values. The variability is due to small grid-scale relative humidity and lapse rate anomalies for similar values of CWV. 1.

Ferroelastic Phase Transition in Pb_3(PO_4)_2 Studied by Computer Simulation

Science.gov (United States)

Parlinski, K.; Kawazoe, Y.

1997-01-01

A model of lead phosphate which describes its rhombohedral-monoclinic improper ferroelastic phase transition is proposed. It contains a reduced number of degrees of freedom but it is constructed consistently with symmetry changes at the phase transition. Potential parameters of the model are derived from available experimental data. The crystallites of 25× 25× 25 and 121× 121 × 25 unit cells have been simulated by the molecular-dynamics technique. The results determine the phase transition at the L point of reciprocal space, the order parameter, and the temperature behavior of monoclinic lattice parameters. In the rhombohedral phase the calculated dynamical structure factor shows inelastic peaks from which a soft branch of underdamped phonons has been established. The model has been used to calculate a diffuse scattering function which shows above T_c a maximum at an incommensurate wave vector located along the L F line of the Brillouin zone. The mentioned line is parallel to the ternary symmetry axis. On the basis of the above results we were able to vizualize the nature of the dynamical monoclinic microdomains persisting in the high-temperature rhombohedral phase. It has been shown that above T_c the fluctuations can be treated as temporary orientational monoclinic microdomains. Each type of microdomains always contains an irregular sequence of antiphase domains. Un modèle permettant de décrire la transition de phase ferroélastique impropre, rhomboédrique-monoclinique, du phosphate de plomb est proposé ci-dessous. Il est construit à partir d'un nombre réduit de degrés de liberté, tout en tenant compte des changements de symétrie caractéristique de la transition de phase. Les paramètres du modèle sont déduits quantitativement des résultats expérimentaux disponibles. La technique de dynamique moléculaire a permis de simuler le comportement des cristallites comportant 25× 25× 25 et 121× 121 × 25 mailles. Les résultats permettent de d

Thermal margin model for transition core of KSNP

International Nuclear Information System (INIS)

Nahm, Kee Yil; Lim, Jong Seon; Park, Sung Kew; Chun, Chong Kuk; Hwang, Sun Tack

2004-01-01

The PLUS7 fuel was developed with mixing vane grids for KSNP. For the transition core partly loaded with the PLUS7 fuels, the procedure to set up the optimum thermal margin model of the transition core was suggested by introducing AOPM concept into the screening method which determines the limiting assembly. According to the procedure, the optimum thermal margin model of the first transition core was set up by using a part of nuclear data for the first transition and the homogeneous core with PLUS7 fuels. The generic thermal margin model of PLUS7 fuel was generated with the AOPM of 138%. The overpower penalties on the first transition core were calculated to be 1.0 and 0.98 on the limiting assembly and the generic thermal margin model, respectively. It is not usual case to impose the overpower penalty on reload cores. It is considered that the lack of channel flow due to the difference of pressure drop between PLUS7 and STD fuels results in the decrease of DNBR. The AOPM of the first transition core is evaluated to be about 135% by using the optimum generic thermal margin model which involves the generic thermal margin model and the total overpower penalty. The STD fuel is not included among limiting assembly candidates in the second transition core, because they have much lower pin power than PLUS7 fuels. The reduced number of STD fuels near the limiting assembly candidates the flow from the limiting assembly to increase the thermal margin for the second transition core. It is expected that cycle specific overpower penalties increase the thermal margin for the transition core. Using the procedure to set up the optimum thermal margin model makes sure that the enhanced thermal margin of PLUS7 fuel can be sufficiently applied to not only the homogeneous core but also the transition core

Atomistic Simulation of the Rate-Dependent Ductile-to-Brittle Failure Transition in Bicrystalline Metal Nanowires.

Science.gov (United States)

Tao, Weiwei; Cao, Penghui; Park, Harold S

2018-02-14

The mechanical properties and plastic deformation mechanisms of metal nanowires have been studied intensely for many years. One of the important yet unresolved challenges in this field is to bridge the gap in properties and deformation mechanisms reported for slow strain rate experiments (∼10 -2 s -1 ), and high strain rate molecular dynamics (MD) simulations (∼10 8 s -1 ) such that a complete understanding of strain rate effects on mechanical deformation and plasticity can be obtained. In this work, we use long time scale atomistic modeling based on potential energy surface exploration to elucidate the atomistic mechanisms governing a strain-rate-dependent incipient plasticity and yielding transition for face centered cubic (FCC) copper and silver nanowires. The transition occurs for both metals with both pristine and rough surfaces for all computationally accessible diameters (ductile-to-brittle transition in failure mode similar to previous experimental studies on bicrystalline silver nanowires is observed, which is driven by differences in dislocation activity and grain boundary mobility as compared to the high strain rate case.

A symmetry-breaking phase transition in a dynamical decision model

International Nuclear Information System (INIS)

Lambert, Gaultier; Chevereau, Guillaume; Bertin, Eric

2011-01-01

We consider a simple decision model in which a set of agents randomly choose one of two competing shops selling the same perishable products (typically food). The satisfaction of agents with respect to a given store is related to the freshness of the previously bought products. Agents select with a higher probability the store that they are most satisfied with. Studying the model from a statistical physics perspective, both through numerical simulations and mean-field analytical methods, we find a rich behaviour with continuous and discontinuous phase transitions between a symmetric phase where both stores maintain the same level of activity, and a phase with broken symmetry where one of the two shops attracts more customers than the other

Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification

Science.gov (United States)

Swinburne, Thomas D.; Perez, Danny

2018-05-01

A massively parallel method to build large transition rate matrices from temperature-accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state space, providing crucial uncertainty quantification for higher-scale simulation schemes such as kinetic Monte Carlo or cluster dynamics. The estimators are additionally used to optimize where exploration is performed and the degree of temperature acceleration on the fly, giving an autonomous, optimal procedure to explore the state space of complex systems. The method is tested against exactly solvable models and used to explore the dynamics of C15 interstitial defects in iron. Our uncertainty quantification scheme allows for accurate modeling of the evolution of these defects over timescales of several seconds.

Optimization models in a transition economy

CERN Document Server

Sergienko, Ivan V; Koshlai, Ludmilla

2014-01-01

This book opens new avenues in understanding mathematical models within the context of a  transition economy. The exposition lays out the methods for combining different mathematical structures and tools to effectively build the next model that will accurately reflect real world economic processes. Mathematical modeling of weather phenomena allows us to forecast certain essential weather parameters without any possibility of changing them. By contrast, modeling of transition economies gives us the freedom to not only predict changes in important indexes of all types of economies, but also to influence them more effectively in the desired direction. Simply put: any economy, including a transitional one, can be controlled. This book is useful to anyone who wants to increase profits within their business, or improve the quality of their family life and the economic area they live in. It is beneficial for undergraduate and graduate students specializing in the fields of Economic Informatics, Economic Cybernetic...

Numerical simulation of a lattice polymer model at its integrable point

International Nuclear Information System (INIS)

Bedini, A; Owczarek, A L; Prellberg, T

2013-01-01

We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Blöte and Nienhuis (1989 J. Phys. A: Math. Gen. 22 1415) and it describes polymers with some attraction, providing thus a model for the polymer collapse transition. At a particular set of Boltzmann weights the model is integrable and the exponents ν = 12/23 ≈ 0.522 and γ = 53/46 ≈ 1.152 have been computed via identification of the scaling dimensions x t = 1/12 and x h = −5/48. We directly investigate the polymer scaling exponents via Monte Carlo simulations using the pruned-enriched Rosenbluth method algorithm. By simulating this polymer model for walks up to length 4096 we find ν = 0.576(6) and γ = 1.045(5), which are clearly different from the predicted values. Our estimate for the exponent ν is compatible with the known θ-point value of 4/7 and in agreement with very recent numerical evaluation by Foster and Pinettes (2012 J. Phys. A: Math. Theor. 45 505003). (paper)

The hybridized Discontinuous Galerkin method for Implicit Large-Eddy Simulation of transitional turbulent flows

Science.gov (United States)

Fernandez, P.; Nguyen, N. C.; Peraire, J.

2017-05-01

We present a high-order Implicit Large-Eddy Simulation (ILES) approach for transitional aerodynamic flows. The approach encompasses a hybridized Discontinuous Galerkin (DG) method for the discretization of the Navier-Stokes (NS) equations, and a parallel preconditioned Newton-GMRES solver for the resulting nonlinear system of equations. The combination of hybridized DG methods with an efficient solution procedure leads to a high-order accurate NS solver that is competitive to alternative approaches, such as finite volume and finite difference codes, in terms of computational cost. The proposed approach is applied to transitional flows over the NACA 65-(18)10 compressor cascade and the Eppler 387 wing at Reynolds numbers up to 460,000. Grid convergence studies are presented and the required resolution to capture transition at different Reynolds numbers is investigated. Numerical results show rapid convergence and excellent agreement with experimental data. In short, this work aims to demonstrate the potential of high-order ILES for simulating transitional aerodynamic flows. This is illustrated through numerical results and supported by theoretical considerations.

Transition and Turbulence Modeling for Blunt-Body Wake Flows

Science.gov (United States)

Nance, Robert P.; Horvath, Thomas J.; Hassan, H. A.

1997-01-01

This study attempts t o improve the modeling and computational prediction of high- speed transitional wake flows. The recently developed kappa - zeta (Enstrophy) turbulence model is coupled with a newly developed transition prediction method and implemented in an implicit flow solver well-suited to hypersonic flows. In this model, transition onset is determined as part of the solution. Results obtained using the new model for a 70- deg blunted cone/sting geometry demonstrate better agreement with experimental heat- transfer measurements when compared to laminar calculations as well as solutions using the kappa - omega model. Results are also presented for the situation where transition onset is preselected. It is shown that, in this case, results are quite sensitive to location of the transition point.

Unsupervised machine learning account of magnetic transitions in the Hubbard model

Science.gov (United States)

Ch'ng, Kelvin; Vazquez, Nick; Khatami, Ehsan

2018-01-01

We employ several unsupervised machine learning techniques, including autoencoders, random trees embedding, and t -distributed stochastic neighboring ensemble (t -SNE), to reduce the dimensionality of, and therefore classify, raw (auxiliary) spin configurations generated, through Monte Carlo simulations of small clusters, for the Ising and Fermi-Hubbard models at finite temperatures. Results from a convolutional autoencoder for the three-dimensional Ising model can be shown to produce the magnetization and the susceptibility as a function of temperature with a high degree of accuracy. Quantum fluctuations distort this picture and prevent us from making such connections between the output of the autoencoder and physical observables for the Hubbard model. However, we are able to define an indicator based on the output of the t -SNE algorithm that shows a near perfect agreement with the antiferromagnetic structure factor of the model in two and three spatial dimensions in the weak-coupling regime. t -SNE also predicts a transition to the canted antiferromagnetic phase for the three-dimensional model when a strong magnetic field is present. We show that these techniques cannot be expected to work away from half filling when the "sign problem" in quantum Monte Carlo simulations is present.

Chiral phase transition and Anderson localization in the instanton liquid model for QCD

International Nuclear Information System (INIS)

Garcia-Garcia, Antonio M.; Osborn, James C.

2006-01-01

We study the spectrum and eigenmodes of the QCD Dirac operator in a gauge background given by an instanton liquid model (ILM) at temperatures around the chiral phase transition. Generically we find the Dirac eigenvectors become more localized as the temperature is increased. At the chiral phase transition, both the low lying eigenmodes and the spectrum of the QCD Dirac operator undergo a transition to localization similar to the one observed in a disordered conductor. This suggests that Anderson localization is the fundamental mechanism driving the chiral phase transition. We also find an additional temperature dependent mobility edge (separating delocalized from localized eigenstates) in the bulk of the spectrum which moves toward lower eigenvalues as the temperature is increased. In both regions, the origin and the bulk, the transition to localization exhibits features of a 3D Anderson transition including multifractal eigenstates and spectral properties that are well described by critical statistics. Similar results are obtained in both the quenched and the unquenched case though the critical temperature in the unquenched case is lower. Finally we argue that our findings are not in principle restricted to the ILM approximation and may also be found in lattice simulations

Dynamical simulation of a linear sigma model near the critical point

Energy Technology Data Exchange (ETDEWEB)

Wesp, Christian; Meistrenko, Alex; Greiner, Carsten [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt, Max-von-Laue-Strasse 1, D-60438 Frankfurt (Germany); Hees, Hendrik van [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Strasse 1, D-60438 Frankfurt (Germany)

2014-07-01

The intention of this study is the search for signatures of the chiral phase transition. To investigate the impact of fluctuations, e.g. of the baryon number, on the transition or a critical point, the linear sigma model is treated in a dynamical 3+1D numerical simulation. Chiral fields are approximated as classical fields, quarks are described by quasi particles in a Vlasov equation. Additional dynamic is implemented by quark-quark and quark-sigma-field interaction. For a consistent description of field-particle interactions, a new Monte-Carlo-Langevin-like formalism has been developed and is discussed.

Applications of neural networks to the studies of phase transitions of two-dimensional Potts models

Science.gov (United States)

Li, C.-D.; Tan, D.-R.; Jiang, F.-J.

2018-04-01

We study the phase transitions of two-dimensional (2D) Q-states Potts models on the square lattice, using the first principles Monte Carlo (MC) simulations as well as the techniques of neural networks (NN). We demonstrate that the ideas from NN can be adopted to study these considered phase transitions efficiently. In particular, even with a simple NN constructed in this investigation, we are able to obtain the relevant information of the nature of these phase transitions, namely whether they are first order or second order. Our results strengthen the potential applicability of machine learning in studying various states of matters. Subtlety of applying NN techniques to investigate many-body systems is briefly discussed as well.

Mesoscopic Modeling and Simulation of the Dynamic Tensile Behavior of Concrete

DEFF Research Database (Denmark)

Pedersen, Ronnie; Simone, A.; Sluys, L. J.

2013-01-01

of the most significant constitutive model parameters on global and local response. Different distributions and shapes of the aggregate grains are tested. Three model parameter sets, corresponding to different moisture conditions, are employed in the analysis of two specimens in which the applied loading rate......We present a two-dimensional mesoscopic finite element model for simulating the rate- and moisture-dependent material behavior of concrete. The idealized mesostructure consists of aggregate grains surrounded by an interfacial transition zone embedded in the bulk material. We examine the influence...

Elastic Model Transitions Using Quadratic Inequality Constrained Least Squares

Science.gov (United States)

Orr, Jeb S.

2012-01-01

A technique is presented for initializing multiple discrete finite element model (FEM) mode sets for certain types of flight dynamics formulations that rely on superposition of orthogonal modes for modeling the elastic response. Such approaches are commonly used for modeling launch vehicle dynamics, and challenges arise due to the rapidly time-varying nature of the rigid-body and elastic characteristics. By way of an energy argument, a quadratic inequality constrained least squares (LSQI) algorithm is employed to e ect a smooth transition from one set of FEM eigenvectors to another with no requirement that the models be of similar dimension or that the eigenvectors be correlated in any particular way. The physically unrealistic and controversial method of eigenvector interpolation is completely avoided, and the discrete solution approximates that of the continuously varying system. The real-time computational burden is shown to be negligible due to convenient features of the solution method. Simulation results are presented, and applications to staging and other discontinuous mass changes are discussed

An Investigation of a Hybrid Mixing Timescale Model for PDF Simulations of Turbulent Premixed Flames

Science.gov (United States)

Zhou, Hua; Kuron, Mike; Ren, Zhuyin; Lu, Tianfeng; Chen, Jacqueline H.

2016-11-01

Transported probability density function (TPDF) method features the generality for all combustion regimes, which is attractive for turbulent combustion simulations. However, the modeling of micromixing due to molecular diffusion is still considered to be a primary challenge for TPDF method, especially in turbulent premixed flames. Recently, a hybrid mixing rate model for TPDF simulations of turbulent premixed flames has been proposed, which recovers the correct mixing rates in the limits of flamelet regime and broken reaction zone regime while at the same time aims to properly account for the transition in between. In this work, this model is employed in TPDF simulations of turbulent premixed methane-air slot burner flames. The model performance is assessed by comparing the results from both direct numerical simulation (DNS) and conventional constant mechanical-to-scalar mixing rate model. This work is Granted by NSFC 51476087 and 91441202.

Exploration of government policy structure which support and block energy transition process in indonesia using system dynamics model

Science.gov (United States)

Destyanto, A. R.; Silalahi, T. D.; Hidayatno, A.

2017-11-01

System dynamic modeling is widely used to predict and simulate the energy system in several countries. One of the applications of system dynamics is to evaluate national energy policy alternatives, and energy efficiency analysis. Using system dynamic modeling, this research aims to evaluate the energy transition policy that has been implemented in Indonesia on the past conversion program of kerosene to LPG for household cook fuel consumption, which considered as successful energy transition program implemented since 2007. This research is important since Indonesia considered not yet succeeded to execute another energy transition program on conversion program of oil fuel to gas fuel for transportation that has started since 1989. The aim of this research is to explore which policy intervention that has significant contribution to support or even block the conversion program. Findings in this simulation show that policy intervention to withdraw the kerosene supply and government push to increase production capacity of the support equipment industries (gas stove, regulator, and LPG Cylinder) is the main influence on the success of the program conversion program.

Numerical simulation of compressible multiphase flows with or without phase transition. Application to laser plasma interaction

International Nuclear Information System (INIS)

Perrier, V.

2007-07-01

This work deals with the modelling and simulation of compressible flows. A seven equations model is obtained by homogenizing the Euler system. Fluctuation terms are modeled as relaxation terms. When the relaxation terms tend to infinity, which means that the phases are well mixed, a five equations model is obtained via an asymptotic expansion. This five equations model is strictly hyperbolic, but nonconservative. The discretization of this model is obtained by an asymptotic expansion of a scheme for the seven equations model. The numerical method is implemented, validated on analytic cases, and compared with experiments in the case of multiphase shocks. We are then interested in the modelling of phase transition with two equations of state. Optimization of the mixture entropy leads to the fact that three zones can be separated: one in which the pure liquid is the most stable, one in which the pure gas is the most stable, and one in which a mixture with equality of temperature, pressure and chemical potentials is the most stable. Conditions are given on the coupling of the two equations of state for ensuring that the mixture equation of state is convex, and that the system is strictly hyperbolic. In order to take into account phase transition, a vaporization wave is introduced in the solution of the Riemann problem, that is modeled as a deflagration wave. It is then proved that the usual closure, the Chapman-Jouguet closure, is wrong in general, and a correct closure in the case when both fluids have a perfect gas equation of state. Last, the solution of the Riemann problem is implemented in a multiphase code, and validated on analytic cases. In the same code, models of laser release and thermal conduction are implemented to simulate laser ablation. The results are comparable to the ones obtained with scale laws. The last chapter, fully independent, is concerned with correctors in stochastic homogenization in the case of heavy tails process. (author)

EM simulation assisted parameter extraction for the modeling of transferred-substrate InP HBTs

DEFF Research Database (Denmark)

Johansen, Tom Keinicke; Weimann, Nils; Doerner, Ralf

2017-01-01

In this paper an electromagnetic (EM) simulation assisted parameters extraction procedure is demonstrated for accurate modeling of down-scaled transferred-substrate InP HBTs. The external parasitic network associated with via transitions and device electrodes is carefully extracted from calibrate...

Linking Complexity and Sustainability Theories: Implications for Modeling Sustainability Transitions

Directory of Open Access Journals (Sweden)

Camaren Peter

2014-03-01

Full Text Available In this paper, we deploy a complexity theory as the foundation for integration of different theoretical approaches to sustainability and develop a rationale for a complexity-based framework for modeling transitions to sustainability. We propose a framework based on a comparison of complex systems’ properties that characterize the different theories that deal with transitions to sustainability. We argue that adopting a complexity theory based approach for modeling transitions requires going beyond deterministic frameworks; by adopting a probabilistic, integrative, inclusive and adaptive approach that can support transitions. We also illustrate how this complexity-based modeling framework can be implemented; i.e., how it can be used to select modeling techniques that address particular properties of complex systems that we need to understand in order to model transitions to sustainability. In doing so, we establish a complexity-based approach towards modeling sustainability transitions that caters for the broad range of complex systems’ properties that are required to model transitions to sustainability.

Numerical simulation and modeling of the unsteady flow in turbomachinery; Numerische Simulation und Modellierung der instationaeren Stroemung in Turbomaschinen

Energy Technology Data Exchange (ETDEWEB)

Eulitz, F

2000-04-01

The present work is devoted to the development of a computational technique for the Reynolds-averaged, time-resolved simulation of the undsteady, viscous flow in turbomachinery. After identification of model criteria, a novel turbulence and transition model, based on the extension of a one-equation turbulence model, is derived in order to incorporate the Reynolds-averaged effects of boundary-layer transition in unsteady turbomachinery flow. Preserving low numerical dissipation and dispersion errors, the explicit time integration method is accelerated through a time-consistent two-grid approach to allow for an efficient use of parallel computers. The model development is carefully assessed by considering various test cases of steady and unsteady turbine flow with various transition modes or of transonic channel flow with self-excited shock-oscillation. The application of the computational technique is demonstrated for the case of a single-stage, transonic compressor component and of a three-stage low-pressure turbine at low Reynolds-number operation. (orig.) [German] In dieser Arbeit wird ein numerisches Verfahren zur zeitgenauen Simulation der instationaeren, reibungsbehafteten Stroemung in Turbomaschinen auf Grundlage der Reynolds-gemittelten Navier-Stokes-Gleichungen entwickelt. Nach Aufarbeitung der Modellierungsanforderungen wird basierend auf einem Eingleichungsturbulenzmodell ein neuartiges Turbulenz- und Transitionsmodell abgeleitet, mit dem verschiedene Transitionsmoden der instationaeren Turbomaschinenstroemung in ihrer Reynolds-gemittelten Wirkung beschrieben werden koennen. Durch einen zeitkonsistenten Zweigitter-Ansatz wird die Zeitintegration fuer Navier-Stokes-Simulationen auf Parallelrechnern unter Wahrung geringer numerischer Phasen- und Amplitudenfehler beschleunigt. Die Entwicklung wird an einer Reihe von Testfaellen, zur stationaeren und instationaeren Turbinenstroemung mit unterschiedlicher Grenzschichttransition oder zur transsonischen

Panel Smooth Transition Regression Models

DEFF Research Database (Denmark)

González, Andrés; Terasvirta, Timo; Dijk, Dick van

We introduce the panel smooth transition regression model. This new model is intended for characterizing heterogeneous panels, allowing the regression coefficients to vary both across individuals and over time. Specifically, heterogeneity is allowed for by assuming that these coefficients are bou...

Slow transition of the Osborne Reynolds pipe flow: A direct numerical simulation study.

Science.gov (United States)

Wu, Xiaohua; Moin, Parviz; Adrian, Ronald J.; Baltzer, Jon R.

2015-11-01

Osborne Reynolds' pipe transition experiment marked the onset of fundamental turbulence research, yet the precise dynamics carrying the laminar state to fully-developed turbulence has been quite elusive. Our spatially-developing direct numerical simulation of this problem reveals interesting connections with theory and experiments. In particular, during transition the energy norms of localized, weakly finite inlet perturbations grow exponentially, rather than algebraically, with axial distance, in agreement with the edge-state based temporal results of Schneider et al. (PRL, 034502, 2007). When inlet disturbance is the core region, helical vortex filaments evolve into large-scale reverse hairpin vortices. The interaction of these reverse hairpins among themselves or with the near-wall flow produces small-scale hairpin packets. When inlet disturbance is near the wall, optimally positioned quasi-spanwise structure is stretched into a Lambda vortex, which grows into a turbulent spot of concentrated small-scale hairpin vortices. Waves of hairpin-like structures were observed by Mullin (Ann. Rev. Fluid Mech., Vol.43, 2011) in their experiment with very weak blowing and suction. This vortex dynamics is broadly analogous to that in the boundary layer bypass transition and in the secondary instability and breakdown stage of natural transition. Further details of our simulation are reported in Wu et al. (PNAS, 1509451112, 2015).

Temporal direct numerical simulation of transitional natural-convection boundary layer under conditions of considerable external turbulence effects

International Nuclear Information System (INIS)

Abramov, Alexey G; Smirnov, Evgueni M; Goryachev, Valery D

2014-01-01

Results of direct numerical simulations for time-developing air natural-convection boundary layer are presented. Computations have been performed assuming periodicity conditions in both the directions parallel to the vertical isothermal hot plate. The contribution is mainly focused on understanding of laminar–turbulent transition peculiarities in the case of perturbation action of external turbulence that is modeled by isotropic disturbances initially introduced into the computational domain. Special attention is paid to identification and analysis of evolving three-dimensional vortices that clearly manifest themselves through the whole stages of laminar–turbulent transition in the boundary layer. A comparison of computed profiles of mean velocity, mean temperature and fluctuation characteristics for turbulent regimes of convection with experimental data is performed as well. (paper)

Effects of running with backpack loads during simulated gravitational transitions: Improvements in postural control

Science.gov (United States)

Brewer, Jeffrey David

The National Aeronautics and Space Administration is planning for long-duration manned missions to the Moon and Mars. For feasible long-duration space travel, improvements in exercise countermeasures are necessary to maintain cardiovascular fitness, bone mass throughout the body and the ability to perform coordinated movements in a constant gravitational environment that is six orders of magnitude higher than the "near weightlessness" condition experienced during transit to and/or orbit of the Moon, Mars, and Earth. In such gravitational transitions feedback and feedforward postural control strategies must be recalibrated to ensure optimal locomotion performance. In order to investigate methods of improving postural control adaptation during these gravitational transitions, a treadmill based precision stepping task was developed to reveal changes in neuromuscular control of locomotion following both simulated partial gravity exposure and post-simulation exercise countermeasures designed to speed lower extremity impedance adjustment mechanisms. The exercise countermeasures included a short period of running with or without backpack loads immediately after partial gravity running. A novel suspension type partial gravity simulator incorporating spring balancers and a motor-driven treadmill was developed to facilitate body weight off loading and various gait patterns in both simulated partial and full gravitational environments. Studies have provided evidence that suggests: the environmental simulator constructed for this thesis effort does induce locomotor adaptations following partial gravity running; the precision stepping task may be a helpful test for illuminating these adaptations; and musculoskeletal loading in the form of running with or without backpack loads may improve the locomotor adaptation process.

An intermittency model for predicting roughness induced transition

Science.gov (United States)

Ge, Xuan; Durbin, Paul

2014-11-01

An extended model for roughness-induced transition is proposed based on an intermittency transport equation for RANS modeling formulated in local variables. To predict roughness effects in the fully turbulent boundary layer, published boundary conditions for k and ω are used, which depend on the equivalent sand grain roughness height, and account for the effective displacement of wall distance origin. Similarly in our approach, wall distance in the transition model for smooth surfaces is modified by an effective origin, which depends on roughness. Flat plate test cases are computed to show that the proposed model is able to predict the transition onset in agreement with a data correlation of transition location versus roughness height, Reynolds number, and inlet turbulence intensity. Experimental data for a turbine cascade are compared with the predicted results to validate the applicability of the proposed model. Supported by NSF Award Number 1228195.

Phase transitions of single polymer chains and of polymer solutions: insights from Monte Carlo simulations

International Nuclear Information System (INIS)

Binder, K; Paul, W; Strauch, T; Rampf, F; Ivanov, V; Luettmer-Strathmann, J

2008-01-01

The statistical mechanics of flexible and semiflexible macromolecules is distinct from that of small molecule systems, since the thermodynamic limit can also be approached when the number of (effective) monomers of a single chain (realizable by a polymer solution in the dilute limit) is approaching infinity. One can introduce effective attractive interactions into a simulation model for a single chain such that a swollen coil contracts when the temperature is reduced, until excluded volume interactions are effectively canceled by attractive forces, and the chain conformation becomes almost Gaussian at the theta point. This state corresponds to a tricritical point, as the renormalization group theory shows. Below the theta temperature a fluid globule is predicted (at nonzero concentration then phase separation between dilute and semidilute solutions occurs), while at still lower temperature a transition to a solid phase (crystal or glass) occurs. Monte Carlo simulations have shown, however, that the fluid globule phase may become suppressed, when the range of the effective attractive forces becomes too short, with the result that a direct (ultimately first-order) transition from the swollen coil to the solid occurs. This behavior is analogous to the behavior of colloidal particles with a very short range of attractive forces, where liquid-vapor-type phase separation may be suppressed. Analogous first-order transitions from swollen coils to dense rodlike or toroidal structures occur for semiflexible polymers. Finally, the modifications of the behavior discussed when the polymers are adsorbed at surfaces are also mentioned, and possible relations to wetting behavior of polymer solutions are addressed.

Quantum simulation of transverse Ising models with Rydberg atoms

Science.gov (United States)

Schauss, Peter

2018-04-01

Quantum Ising models are canonical models for the study of quantum phase transitions (Sachdev 1999 Quantum Phase Transitions (Cambridge: Cambridge University Press)) and are the underlying concept for many analogue quantum computing and quantum annealing ideas (Tanaka et al Quantum Spin Glasses, Annealing and Computation (Cambridge: Cambridge University Press)). Here we focus on the implementation of finite-range interacting Ising spin models, which are barely tractable numerically. Recent experiments with cold atoms have reached the interaction-dominated regime in quantum Ising magnets via optical coupling of trapped neutral atoms to Rydberg states. This approach allows for the tunability of all relevant terms in an Ising spin Hamiltonian with 1/{r}6 interactions in transverse and longitudinal fields. This review summarizes the recent progress of these implementations in Rydberg lattices with site-resolved detection. Strong correlations in quantum Ising models have been observed in several experiments, starting from a single excitation in the superatom regime up to the point of crystallization. The rapid progress in this field makes spin systems based on Rydberg atoms a promising platform for quantum simulation because of the unmatched flexibility and strength of interactions combined with high control and good isolation from the environment.

Brownian dynamics simulations of an order-disorder transition in sheared sterically stabilized colloidal suspensions

International Nuclear Information System (INIS)

Rigos, A.A.; Wilemski, G.

1992-01-01

The shear thinning behavior of a sterically stabilized nonaqueous colloidal suspension was investigated using nonequilibrium Brownian dynamics simulations of systems with 108 and 256 particles. At a volume fraction of 0.4, the suspension is thixotropic: it has a reversible shear thinning transition from a disordered state to an ordered, lamellar state with triangularly packed strings of particles. The time scale for the transition is set by the free particle diffusion constant. For the smaller system, the transition occurs gradually with increasing shear rate. For the larger system, the transition is sharp and discontinuous shear thinning is found. 34 refs., 9 figs., 1 tab

Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micromagnetic modelling study

Energy Technology Data Exchange (ETDEWEB)

Rivera, M., E-mail: mrivera@fisica.unam.m [Imperial College London, Department of Chemistry, South Kensington Campus, London SW7 2AZ (United Kingdom); Rios-Reyes, C.H. [Universidad Autonoma Metropolitana-Azcapotzalco, Departamento de Materiales, Av. San Pablo 180, Col. Reynosa Tamaulipas, C.P. 02200, Mexico D.F. (Mexico); Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico); Mendoza-Huizar, L.H. [Universidad Autonoma del Estado de Hidalgo, Centro de Investigaciones Quimicas, Mineral de la Reforma, Hidalgo, C.P. 42181 (Mexico)

2011-04-15

The magnetic transition from mono- to multidomain magnetic states of cobalt clusters electrodeposited on highly oriented pyrolytic graphite electrodes was studied experimentally using Magnetic Force Microscopy. From these images, it was found that the critical size of the magnetic transition is dominated by the height rather than the diameter of the aggregate. This experimental behavior was found to be consistent with a theoretical single-domain ferromagnetic model that states that a critical height limits the monodomain state. By analyzing the clusters magnetic states as a function of their dimensions, magnetic exchange constant and anisotropy value were obtained and used to calculate other magnetic properties such as the exchange length, magnetic wall thickness, etc. Finally, a micromagnetic simulation study correctly predicted the experimental magnetic transition phase diagram. - Research highlights: > Electrodeposition of cobalt clusters. > Mono to multidomain magnetic transition. > Magnetic phase diagram.

Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micromagnetic modelling study

International Nuclear Information System (INIS)

Rivera, M.; Rios-Reyes, C.H.; Mendoza-Huizar, L.H.

2011-01-01

The magnetic transition from mono- to multidomain magnetic states of cobalt clusters electrodeposited on highly oriented pyrolytic graphite electrodes was studied experimentally using Magnetic Force Microscopy. From these images, it was found that the critical size of the magnetic transition is dominated by the height rather than the diameter of the aggregate. This experimental behavior was found to be consistent with a theoretical single-domain ferromagnetic model that states that a critical height limits the monodomain state. By analyzing the clusters magnetic states as a function of their dimensions, magnetic exchange constant and anisotropy value were obtained and used to calculate other magnetic properties such as the exchange length, magnetic wall thickness, etc. Finally, a micromagnetic simulation study correctly predicted the experimental magnetic transition phase diagram. - Research highlights: → Electrodeposition of cobalt clusters. →Mono to multidomain magnetic transition. → Magnetic phase diagram.

Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

Science.gov (United States)

Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim

2017-09-01

Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.

First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures

Energy Technology Data Exchange (ETDEWEB)

Khokhlov, Alexei [Univ. of Chicago, IL (United States). Dept. of Astronomy and Astrophysics. Enrico Fermi Inst.; Austin, Joanna [Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility; Bacon, C. [Univ. of Illinois, Urbana, IL (United States). Dept. of Aerospace Engineering

2015-03-02

Hydrogen has emerged as an important fuel across a range of industries as a means of achieving energy independence and to reduce emissions. DDT and the resulting detonation waves in hydrogen-oxygen can have especially catastrophic consequences in a variety of industrial and energy producing settings related to hydrogen. First-principles numerical simulations of flame acceleration and DDT are required for an in-depth understanding of the phenomena and facilitating design of safe hydrogen systems. The goals of this project were (1) to develop first-principles petascale reactive flow Navier-Stokes simulation code for predicting gaseous high-speed combustion and detonation (HSCD) phenomena and (2) demonstrate feasibility of first-principles simulations of rapid flame acceleration and deflagration-to-detonation transition (DDT) in stoichiometric hydrogen-oxygen mixture (2H₂ + O₂). The goals of the project have been accomplished. We have developed a novel numerical simulation code, named HSCD, for performing first-principles direct numerical simulations of high-speed hydrogen combustion. We carried out a series of validating numerical simulations of inert and reactive shock reflection experiments in shock tubes. We then performed a pilot numerical simulation of flame acceleration in a long pipe. The simulation showed the transition of the rapidly accelerating flame into a detonation. The DDT simulations were performed using BG/Q Mira at the Argonne National Laboratory, currently the fourth fastest super-computer in the world.

A Model of Mental State Transition Network

Science.gov (United States)

Xiang, Hua; Jiang, Peilin; Xiao, Shuang; Ren, Fuji; Kuroiwa, Shingo

Emotion is one of the most essential and basic attributes of human intelligence. Current AI (Artificial Intelligence) research is concentrating on physical components of emotion, rarely is it carried out from the view of psychology directly(1). Study on the model of artificial psychology is the first step in the development of human-computer interaction. As affective computing remains unpredictable, creating a reasonable mental model becomes the primary task for building a hybrid system. A pragmatic mental model is also the fundament of some key topics such as recognition and synthesis of emotions. In this paper a Mental State Transition Network Model(2) is proposed to detect human emotions. By a series of psychological experiments, we present a new way to predict coming human's emotions depending on the various current emotional states under various stimuli. Besides, people in different genders and characters are taken into consideration in our investigation. According to the psychological experiments data derived from 200 questionnaires, a Mental State Transition Network Model for describing the transitions in distribution among the emotions and relationships between internal mental situations and external are concluded. Further more the coefficients of the mental transition network model were achieved. Comparing seven relative evaluating experiments, an average precision rate of 0.843 is achieved using a set of samples for the proposed model.

Generalized Sheet Transition Condition FDTD Simulation of Metasurface

Science.gov (United States)

Vahabzadeh, Yousef; Chamanara, Nima; Caloz, Christophe

2018-01-01

We propose an FDTD scheme based on Generalized Sheet Transition Conditions (GSTCs) for the simulation of polychromatic, nonlinear and space-time varying metasurfaces. This scheme consists in placing the metasurface at virtual nodal plane introduced between regular nodes of the staggered Yee grid and inserting fields determined by GSTCs in this plane in the standard FDTD algorithm. The resulting update equations are an elegant generalization of the standard FDTD equations. Indeed, in the limiting case of a null surface susceptibility ($\\chi_\\text{surf}=0$), they reduce to the latter, while in the next limiting case of a time-invariant metasurface $[\\chi_\\text{surf}\

Numerical simulation of hot-melt extrusion processes for amorphous solid dispersions using model-based melt viscosity.

Science.gov (United States)

Bochmann, Esther S; Steffens, Kristina E; Gryczke, Andreas; Wagner, Karl G

2018-03-01

Simulation of HME processes is a valuable tool for increased process understanding and ease of scale-up. However, the experimental determination of all required input parameters is tedious, namely the melt rheology of the amorphous solid dispersion (ASD) in question. Hence, a procedure to simplify the application of hot-melt extrusion (HME) simulation for forming amorphous solid dispersions (ASD) is presented. The commercial 1D simulation software Ludovic ® was used to conduct (i) simulations using a full experimental data set of all input variables including melt rheology and (ii) simulations using model-based melt viscosity data based on the ASDs glass transition and the physical properties of polymeric matrix only. Both types of HME computation were further compared to experimental HME results. Variation in physical properties (e.g. heat capacity, density) and several process characteristics of HME (residence time distribution, energy consumption) among the simulations and experiments were evaluated. The model-based melt viscosity was calculated by using the glass transition temperature (T g ) of the investigated blend and the melt viscosity of the polymeric matrix by means of a T g -viscosity correlation. The results of measured melt viscosity and model-based melt viscosity were similar with only few exceptions, leading to similar HME simulation outcomes. At the end, the experimental effort prior to HME simulation could be minimized and the procedure enables a good starting point for rational development of ASDs by means of HME. As model excipients, Vinylpyrrolidone-vinyl acetate copolymer (COP) in combination with various APIs (carbamazepine, dipyridamole, indomethacin, and ibuprofen) or polyethylene glycol (PEG 1500) as plasticizer were used to form the ASDs. Copyright © 2017 Elsevier B.V. All rights reserved.

Hovering and Transition Flight Tests of a 1/5-Scale Model of a Jet-Powered Vertical-Attitude VTOL Research Airplane

Science.gov (United States)

Smith, Charles C., Jr.

1961-01-01

An experimental investigation has been made to determine the dynamic stability and control characteristics of a 1/5-scale flying model of a jet-powered vertical-attitude VTOL research airplane in hovering and transition flight. The model was powered with either a hydrogen peroxide rocket motor or a compressed-air jet exhausting through an ejector tube to simulate the turbojet engine of the airplane. The gyroscopic effects of the engine were simulated by a flywheel driven by compressed-air jets. In hovering flight the model was controlled by jet-reaction controls which consisted of a swiveling nozzle on the main jet and a movable nozzle on each wing tip; and in forward flight the model was controlled by elevons and a rudder. If the gyroscopic effects of the jet engine were not represented, the model could be flown satisfactorily in hovering flight without any automatic stabilization devices. When the gyroscopic effects of the jet engine were represented, however, the model could not be controlled without the aid of artificial stabilizing devices because of the gyroscopic coupling of the yawing and pitching motions. The use of pitch and yaw dampers made these motions completely stable and the model could then be controlled very easily. In the transition flight tests, which were performed only with the automatic pitch and yaw dampers operating, it was found that the transition was very easy to perform either with or without the engine gyroscopic effects simulated, although the model had a tendency to fly in a rolled and sideslipped attitude at angles of attack between approximately 25 deg and 45 deg because of static directional instability in this range.

[Compared Markov with fractal models by using single-channel experimental and simulation data].

Science.gov (United States)

Lan, Tonghan; Wu, Hongxiu; Lin, Jiarui

2006-10-01

The gating mechanical kinetical of ion channels has been modeled as a Markov process. In these models it is assumed that the channel protein has a small number of discrete conformational states and kinetic rate constants connecting these states are constant, the transition rate constants among the states is independent both of time and of the previous channel activity. It is assumed in Liebovitch's fractal model that the channel exists in an infinite number of energy states, consequently, transitions from one conductance state to another would be governed by a continuum of rate constants. In this paper, a statistical comparison is presented of Markov and fractal models of ion channel gating, the analysis is based on single-channel data from ion channel voltage-dependence K+ single channel of neuron cell and simulation data from three-states Markov model.

Large scale simulation numerical study of transition to turbulence in jets; Etude numerique par simulation des grandes echelles de la transition a la turbulence dans les jets

Energy Technology Data Exchange (ETDEWEB)

Urbin, Gerald [Institut National Polytechnique, 38 - Grenoble (France)

1998-02-02

This study highlights the potentialities of the numerical technique of large scale simulation in describing and understanding the turbulent flows in a complex geometry. Particularly, it is focussed on flows of free jet, confined jets and multiple jets of high solidity grid. Spatial simulations of the circular zone close to a free jet, of high Reynolds number were performed. In spite of an evident sensitivity to upstream conditions good agreement between our statistical predictions and different experimental measurements was obtained. The multiple coherent vortical structures implied in the transition to turbulence of the jet were found. At the same time, helical or annular axisymmetric vortices were observed. Also, an original vortical arrangement was evidenced, resulting from the alternating inclination and local pairing of these rings. It could been forced through an ad-hoc excitation which modifies subsequently drastically the jet development. When an axisymmetric excitation is imposed after formation of annular structures, pairs of counter-rotative longitudinal vortices occur and generate lateral jets. Their nature and presence in case of a helical excitation are discussed. An efficient method for controlling their number is developed. Then, one is studied the very low frequency periodic phenomenon of backward-facing transition to turbulence which develops in the confined jet and grid multiple jets (a phenomenon generic in numerous flows). It was found to depend not only on the characteristic of the re-circulation (pre-transition) zones but also on the upstream flow (zone of post-transition stagnation, pressure effect). Large scale transversal motions of the fluid have been found beginning from the grid. An interpretation of this phenomenon is suggested 193 refs., 109 figs.

Discovery of Transition Rules for Cellular Automata Using Artificial Bee Colony and Particle Swarm Optimization Algorithms in Urban Growth Modeling

Directory of Open Access Journals (Sweden)

Fereydoun Naghibi

2016-12-01

Full Text Available This paper presents an advanced method in urban growth modeling to discover transition rules of cellular automata (CA using the artificial bee colony (ABC optimization algorithm. Also, comparisons between the simulation results of CA models optimized by the ABC algorithm and the particle swarm optimization algorithms (PSO as intelligent approaches were performed to evaluate the potential of the proposed methods. According to previous studies, swarm intelligence algorithms for solving optimization problems such as discovering transition rules of CA in land use change/urban growth modeling can produce reasonable results. Modeling of urban growth as a dynamic process is not straightforward because of the existence of nonlinearity and heterogeneity among effective involved variables which can cause a number of challenges for traditional CA. ABC algorithm, the new powerful swarm based optimization algorithms, can be used to capture optimized transition rules of CA. This paper has proposed a methodology based on remote sensing data for modeling urban growth with CA calibrated by the ABC algorithm. The performance of ABC-CA, PSO-CA, and CA-logistic models in land use change detection is tested for the city of Urmia, Iran, between 2004 and 2014. Validations of the models based on statistical measures such as overall accuracy, figure of merit, and total operating characteristic were made. We showed that the overall accuracy of the ABC-CA model was 89%, which was 1.5% and 6.2% higher than those of the PSO-CA and CA-logistic model, respectively. Moreover, the allocation disagreement (simulation error of the simulation results for the ABC-CA, PSO-CA, and CA-logistic models are 11%, 12.5%, and 17.2%, respectively. Finally, for all evaluation indices including running time, convergence capability, flexibility, statistical measurements, and the produced spatial patterns, the ABC-CA model performance showed relative improvement and therefore its superiority was

Phase transitions in cooperative coinfections: Simulation results for networks and lattices

Science.gov (United States)

Grassberger, Peter; Chen, Li; Ghanbarnejad, Fakhteh; Cai, Weiran

2016-04-01

We study the spreading of two mutually cooperative diseases on different network topologies, and with two microscopic realizations, both of which are stochastic versions of a susceptible-infected-removed type model studied by us recently in mean field approximation. There it had been found that cooperativity can lead to first order transitions from spreading to extinction. However, due to the rapid mixing implied by the mean field assumption, first order transitions required nonzero initial densities of sick individuals. For the stochastic model studied here the results depend strongly on the underlying network. First order transitions are found when there are few short but many long loops: (i) No first order transitions exist on trees and on 2-d lattices with local contacts. (ii) They do exist on Erdős-Rényi (ER) networks, on d -dimensional lattices with d ≥4 , and on 2-d lattices with sufficiently long-ranged contacts. (iii) On 3-d lattices with local contacts the results depend on the microscopic details of the implementation. (iv) While single infected seeds can always lead to infinite epidemics on regular lattices, on ER networks one sometimes needs finite initial densities of infected nodes. (v) In all cases the first order transitions are actually "hybrid"; i.e., they display also power law scaling usually associated with second order transitions. On regular lattices, our model can also be interpreted as the growth of an interface due to cooperative attachment of two species of particles. Critically pinned interfaces in this model seem to be in different universality classes than standard critically pinned interfaces in models with forbidden overhangs. Finally, the detailed results mentioned above hold only when both diseases propagate along the same network of links. If they use different links, results can be rather different in detail, but are similar overall.

Diffraction model of a step-out transition

Energy Technology Data Exchange (ETDEWEB)

Chao, A.W.; Zimmermann, F.

1996-06-01

The diffraction model of a cavity, suggested by Lawson, Bane and Sands is generalized to a step out transition. Using this model, the high frequency impedance is calculated explicitly for the case that the transition step is small compared with the beam pipe radius. In the diffraction model for a small step out transition, the total energy is conserved, but, unlike the cavity case, the diffracted waves in the geometric shadow and the pipe region, in general, do not always carry equal energy. In the limit of small step sizes, the impedance derived from the diffraction model agrees with that found by Balakin, Novokhatsky and also Kheifets. This impedance can be used to compute the wake field of a round collimator whose half aperture is much larger than the bunch length, as existing in the SLC final focus.

Monte Carlo simulations of a model for opinion formation

Science.gov (United States)

Bordogna, C. M.; Albano, E. V.

2007-04-01

A model for opinion formation based on the Theory of Social Impact is presented and studied by means of numerical simulations. Individuals with two states of opinion are impacted due to social interactions with: i) members of the society, ii) a strong leader with a well-defined opinion and iii) the mass media that could either support or compete with the leader. Due to that competition, the average opinion of the social group exhibits phase-transition like behaviour between different states of opinion.

A development of two-fluid multifield model for low-quality boiling transition simulations

International Nuclear Information System (INIS)

Park, J.W.; Choi, H.B.

1998-09-01

A three-dimensional two-fluid model has been developed using ensemble-averaging techniques. The two-fluid model was closed for two-phase bubbly flows using cell averaging which accounted for the dispersed phase distribution in the region of the averaging volume. The phasic interfacial momentum exchange includes the surface stress developed on the interface which is induced by the relative motion of the phases. Since no direct mean for validating the interfacial pressure model is available, the void wae data has been used. Since the presented model has been rigorously constitute for the bubbly two-phase flow of spherical bubbles, dilute two-phase flow situations, such as the subcooled boiling, can be realistically simulated by the presented local instantaneous form of the average equations. Finally, this model should be able to predict local thermal-hydraulic conditions under which the critical heat flux occurs. (author). 25 refs., 6 figs

Assessing type I error and power of multistate Markov models for panel data-A simulation study.

Science.gov (United States)

Cassarly, Christy; Martin, Renee' H; Chimowitz, Marc; Peña, Edsel A; Ramakrishnan, Viswanathan; Palesch, Yuko Y

2017-01-01

Ordinal outcomes collected at multiple follow-up visits are common in clinical trials. Sometimes, one visit is chosen for the primary analysis and the scale is dichotomized amounting to loss of information. Multistate Markov models describe how a process moves between states over time. Here, simulation studies are performed to investigate the type I error and power characteristics of multistate Markov models for panel data with limited non-adjacent state transitions. The results suggest that the multistate Markov models preserve the type I error and adequate power is achieved with modest sample sizes for panel data with limited non-adjacent state transitions.

Phase-field model of insulator-to-metal transition in VO2 under an electric field

Science.gov (United States)

Shi, Yin; Chen, Long-Qing

2018-05-01

The roles of an electric field and electronic doping in insulator-to-metal transitions are still not well understood. Here we formulated a phase-field model of insulator-to-metal transitions by taking into account both structural and electronic instabilities as well as free electrons and holes in VO2, a strongly correlated transition-metal oxide. Our phase-field simulations demonstrate that in a VO2 slab under a uniform electric field, an abrupt universal resistive transition occurs inside the supercooling region, in sharp contrast to the conventional Landau-Zener smooth electric breakdown. We also show that hole doping may decouple the structural and electronic phase transitions in VO2, leading to a metastable metallic monoclinic phase which could be stabilized through a geometrical confinement and the size effect. This work provides a general mesoscale thermodynamic framework for understanding the influences of electric field, electronic doping, and stress and strain on insulator-to-metal transitions and the corresponding mesoscale domain structure evolution in VO2 and related strongly correlated systems.

Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations

Science.gov (United States)

Messina, Luca; Castin, Nicolas; Domain, Christophe; Olsson, Pär

2017-02-01

The quality of kinetic Monte Carlo (KMC) simulations of microstructure evolution in alloys relies on the parametrization of point-defect migration rates, which are complex functions of the local chemical composition and can be calculated accurately with ab initio methods. However, constructing reliable models that ensure the best possible transfer of physical information from ab initio to KMC is a challenging task. This work presents an innovative approach, where the transition rates are predicted by artificial neural networks trained on a database of 2000 migration barriers, obtained with density functional theory (DFT) in place of interatomic potentials. The method is tested on copper precipitation in thermally aged iron alloys, by means of a hybrid atomistic-object KMC model. For the object part of the model, the stability and mobility properties of copper-vacancy clusters are analyzed by means of independent atomistic KMC simulations, driven by the same neural networks. The cluster diffusion coefficients and mean free paths are found to increase with size, confirming the dominant role of coarsening of medium- and large-sized clusters in the precipitation kinetics. The evolution under thermal aging is in better agreement with experiments with respect to a previous interatomic-potential model, especially concerning the experiment time scales. However, the model underestimates the solubility of copper in iron due to the excessively high solution energy predicted by the chosen DFT method. Nevertheless, this work proves the capability of neural networks to transfer complex ab initio physical properties to higher-scale models, and facilitates the extension to systems with increasing chemical complexity, setting the ground for reliable microstructure evolution simulations in a wide range of alloys and applications.

Molecular Dynamics Simulations of Trichomonas vaginalis Ferredoxin Show a Loop-Cap Transition.

Energy Technology Data Exchange (ETDEWEB)

Weksberg, Tiffany E; Lynch, Gillian C; Krause, Kurt; Pettitt, Bernard M

2007-05-01

The crystal structure of the oxidized Trichomonas vaginalis ferredoxin (Tvfd) showed a unique crevice that exposed the redox center. Here we have examined the dynamics and solvation of the active site of Tvfd using molecular dynamics simulations of both the reduced and oxidized states. The oxidized simulation stays true to the crystal form with a heavy atom root mean-squared deviation of 2Å. However, within the reduced simulation of Tvfd a profound loop-cap transition into the redox center occurred within 6-ns of the start of the simulation and remained open throughout the rest of the 20-ns simulation. This large opening seen in the simulations supports the hypothesis that the exceptionally fast electron transfer rate between Tvfd and the drug metronidazole is due to the increased access of the antibiotic to the redox center of the protein and not due to the reduction potential.

Molecular Dynamics Simulations of Trichomonas vaginalis Ferredoxin Show a Loop-Cap Transition

Energy Technology Data Exchange (ETDEWEB)

Weksberg, Tiffany E; Lynch, Gillian C; Krause, Kurt; Pettitt, Bernard M

2007-05-01

The crystal structure of the oxidized Trichomonas vaginalis ferredoxin (Tvfd) showed a unique crevice that exposed the redox center. Here we have examined the dynamics and solvation of the active site of Tvfd using molecular dynamics simulations of both the reduced and oxidized states. The oxidized simulation stays true to the crystal form with a heavy atom root mean-squared deviation of 2Å . However, within the reduced simulation of Tvfd a profound loop-cap transition into the redox center occurred within 6-ns of the start of the simulation and remained open throughout the rest of the 20-ns simulation. This large opening seen in the simulations supports the hypothesis that the exceptionally fast electron transfer rate between Tvfd and the drug metronidazole is due to the increased access of the antibiotic to the redox center of the protein and not due to the reduction potential.

A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

Science.gov (United States)

Klähn, Marco; Seduraman, Abirami; Wu, Ping

2008-11-06

We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes

Simulation Model of Mobile Detection Systems

International Nuclear Information System (INIS)

Edmunds, T.; Faissol, D.; Yao, Y.

2009-01-01

In this paper, we consider a mobile source that we attempt to detect with man-portable, vehicle-mounted or boat-mounted radiation detectors. The source is assumed to transit an area populated with these mobile detectors, and the objective is to detect the source before it reaches a perimeter. We describe a simulation model developed to estimate the probability that one of the mobile detectors will come in to close proximity of the moving source and detect it. We illustrate with a maritime simulation example. Our simulation takes place in a 10 km by 5 km rectangular bay patrolled by boats equipped with 2-inch x 4-inch x 16-inch NaI detectors. Boats to be inspected enter the bay and randomly proceed to one of seven harbors on the shore. A source-bearing boat enters the mouth of the bay and proceeds to a pier on the opposite side. We wish to determine the probability that the source is detected and its range from target when detected. Patrol boats select the nearest in-bound boat for inspection and initiate an intercept course. Once within an operational range for the detection system, a detection algorithm is started. If the patrol boat confirms the source is not present, it selects the next nearest boat for inspection. Each run of the simulation ends either when a patrol successfully detects a source or when the source reaches its target. Several statistical detection algorithms have been implemented in the simulation model. First, a simple k-sigma algorithm, which alarms with the counts in a time window exceeds the mean background plus k times the standard deviation of background, is available to the user. The time window used is optimized with respect to the signal-to-background ratio for that range and relative speed. Second, a sequential probability ratio test [Wald 1947] is available, and configured in this simulation with a target false positive probability of 0.001 and false negative probability of 0.1. This test is utilized when the mobile detector maintains

Simulation Model of Mobile Detection Systems

Energy Technology Data Exchange (ETDEWEB)

Edmunds, T; Faissol, D; Yao, Y

2009-01-27

In this paper, we consider a mobile source that we attempt to detect with man-portable, vehicle-mounted or boat-mounted radiation detectors. The source is assumed to transit an area populated with these mobile detectors, and the objective is to detect the source before it reaches a perimeter. We describe a simulation model developed to estimate the probability that one of the mobile detectors will come in to close proximity of the moving source and detect it. We illustrate with a maritime simulation example. Our simulation takes place in a 10 km by 5 km rectangular bay patrolled by boats equipped with 2-inch x 4-inch x 16-inch NaI detectors. Boats to be inspected enter the bay and randomly proceed to one of seven harbors on the shore. A source-bearing boat enters the mouth of the bay and proceeds to a pier on the opposite side. We wish to determine the probability that the source is detected and its range from target when detected. Patrol boats select the nearest in-bound boat for inspection and initiate an intercept course. Once within an operational range for the detection system, a detection algorithm is started. If the patrol boat confirms the source is not present, it selects the next nearest boat for inspection. Each run of the simulation ends either when a patrol successfully detects a source or when the source reaches its target. Several statistical detection algorithms have been implemented in the simulation model. First, a simple k-sigma algorithm, which alarms with the counts in a time window exceeds the mean background plus k times the standard deviation of background, is available to the user. The time window used is optimized with respect to the signal-to-background ratio for that range and relative speed. Second, a sequential probability ratio test [Wald 1947] is available, and configured in this simulation with a target false positive probability of 0.001 and false negative probability of 0.1. This test is utilized when the mobile detector maintains

TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS

NARCIS (Netherlands)

MAVRI, J; BERENDSEN, HJC

1994-01-01

A density matrix evolution (DME) method (H.J.C. Berendsen and J. Mavri, J. Phys. Chem., 97 (1993) 13469) to simulate the dynamics of quantum systems embedded in a classical environment is presented. The DME method allows treatment of nonadiabatic transitions. As numerical examples the collinear

A Preisach approach to modeling partial phase transitions in the first order magnetocaloric material MnFe(P,As)

Energy Technology Data Exchange (ETDEWEB)

Moos, L. von, E-mail: lmoo@dtu.dk [Department of Energy Conversion and Storage, Technical University of Denmark, 4000 Roskilde (Denmark); Bahl, C.R.H.; Nielsen, K.K.; Engelbrecht, K. [Department of Energy Conversion and Storage, Technical University of Denmark, 4000 Roskilde (Denmark); Küpferling, M.; Basso, V. [Istituto Nazionale di Ricerca Metrologica, 10135 Torino (Italy)

2014-02-15

Magnetic refrigeration is an emerging technology that could provide energy efficient and environmentally friendly cooling. Magnetocaloric materials in which a structural phase transition is found concurrently with the magnetic phase transition are often termed first order magnetocaloric materials. Such materials are potential candidates for application in magnetic refrigeration devices. However, the first order materials often have adverse properties such as hysteresis, making actual performance troublesome to quantify, a subject not thoroughly studied within this field. Here we investigate the behavior of MnFe(P,As) under partial phase transitions, which is similar to what materials experience in actual magnetic refrigeration devices. Partial phase transition curves, in the absence of a magnetic field, are measured using calorimetry and the experimental results are compared to simulations of a Preisach-type model. We show that this approach is applicable and discuss what experimental data is required to obtain a satisfactory material model.

Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation.

Science.gov (United States)

Liu, Jun; Zhang, Liqun; Cao, Dapeng; Wang, Wenchuan

2009-12-28

Polymer nanocomposites (PNCs) often exhibit excellent mechanical, thermal, electrical and optical properties, because they combine the performances of both polymers and inorganic or organic nanoparticles. Recently, computer modeling and simulation are playing an important role in exploring the reinforcement mechanism of the PNCs and even the design of functional PNCs. This report provides an overview of the progress made in past decades in the investigation of the static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. Emphases are placed on exploring the mechanisms at the molecular level for the dispersion of nanoparticles in nanocomposites, the effects of nanoparticles on chain conformation and glass transition temperature (T(g)), as well as viscoelastic and mechanical properties. Finally, some future challenges and opportunities in computer modeling and simulation of PNCs are addressed.

Three Dimensional Numerical Simulation of Rocket-based Combined-cycle Engine Response During Mode Transition Events

Science.gov (United States)

Edwards, Jack R.; McRae, D. Scott; Bond, Ryan B.; Steffan, Christopher (Technical Monitor)

2003-01-01

The GTX program at NASA Glenn Research Center is designed to develop a launch vehicle concept based on rocket-based combined-cycle (RBCC) propulsion. Experimental testing, cycle analysis, and computational fluid dynamics modeling have all demonstrated the viability of the GTX concept, yet significant technical issues and challenges still remain. Our research effort develops a unique capability for dynamic CFD simulation of complete high-speed propulsion devices and focuses this technology toward analysis of the GTX response during critical mode transition events. Our principal attention is focused on Mode 1/Mode 2 operation, in which initial rocket propulsion is transitioned into thermal-throat ramjet propulsion. A critical element of the GTX concept is the use of an Independent Ramjet Stream (IRS) cycle to provide propulsion at Mach numbers less than 3. In the IRS cycle, rocket thrust is initially used for primary power, and the hot rocket plume is used as a flame-holding mechanism for hydrogen fuel injected into the secondary air stream. A critical aspect is the establishment of a thermal throat in the secondary stream through the combination of area reduction effects and combustion-induced heat release. This is a necessity to enable the power-down of the rocket and the eventual shift to ramjet mode. Our focus in this first year of the grant has been in three areas, each progressing directly toward the key initial goal of simulating thermal throat formation during the IRS cycle: CFD algorithm development; simulation of Mode 1 experiments conducted at Glenn's Rig 1 facility; and IRS cycle simulations. The remainder of this report discusses each of these efforts in detail and presents a plan of work for the next year.

Interplanetary Transit Simulations Using the International Space Station

Science.gov (United States)

Charles, J. B.; Arya, Maneesh

2010-01-01

It has been suggested that the International Space Station (ISS) be utilized to simulate the transit portion of long-duration missions to Mars and near-Earth asteroids (NEA). The ISS offers a unique environment for such simulations, providing researchers with a high-fidelity platform to study, enhance, and validate technologies and countermeasures for these long-duration missions. From a space life sciences perspective, two major categories of human research activities have been identified that will harness the various capabilities of the ISS during the proposed simulations. The first category includes studies that require the use of the ISS, typically because of the need for prolonged weightlessness. The ISS is currently the only available platform capable of providing researchers with access to a weightless environment over an extended duration. In addition, the ISS offers high fidelity for other fundamental space environmental factors, such as isolation, distance, and accessibility. The second category includes studies that do not require use of the ISS in the strictest sense, but can exploit its use to maximize their scientific return more efficiently and productively than in ground-based simulations. In addition to conducting Mars and NEA simulations on the ISS, increasing the current increment duration on the ISS from 6 months to a longer duration will provide opportunities for enhanced and focused research relevant to long-duration Mars and NEA missions. Although it is currently believed that increasing the ISS crew increment duration to 9 or even 12 months will pose little additional risk to crewmembers, additional medical monitoring capabilities may be required beyond those currently used for the ISS operations. The use of the ISS to simulate aspects of Mars and NEA missions seems practical, and it is recommended that planning begin soon, in close consultation with all international partners.

Economic Growth Models Transition

Directory of Open Access Journals (Sweden)

Coralia Angelescu

2006-03-01

Full Text Available The transitional recession in countries of Eastern Europe has been much longer than expected. The legacy and recent policy mistakes have both contributed to the slow progress. As structural reforms and gradual institution building have taken hold, the post-socialist economics have started to recover, with some leading countries building momentum toward faster growth. There is a possibility that in wider context of globalization several of these emerging market economies will be able to catch up with the more advanced industrial economies in a matter of one or two generations. Over the past few years, most candidate countries have made progress in the transition to a competitive market economy, macroeconomic stabilization and structural reform. However their income levels have remained far below those in the Member States. Measured by per capita income in purchasing power standards, there has been a very limited amount of catching up over the past fourteen years. Prior, the distinctions between Solow-Swan model and endogenous growth model. The interdependence between transition and integration are stated in this study. Finally, some measures of macroeconomic policy for sustainable growth are proposed in correlation with real macroeconomic situation of the Romanian economy. Our study would be considered the real convergence for the Romanian economy and the recommendations for the adequate policies to achieve a fast real convergence and sustainable growth.

Economic Growth Models Transition

Directory of Open Access Journals (Sweden)

Coralia Angelescu

2006-01-01

Full Text Available The transitional recession in countries of Eastern Europe has been much longer than expected. The legacy and recent policy mistakes have both contributed to the slow progress. As structural reforms and gradual institution building have taken hold, the post-socialist economics have started to recover, with some leading countries building momentum toward faster growth. There is a possibility that in wider context of globalization several of these emerging market economies will be able to catch up with the more advanced industrial economies in a matter of one or two generations. Over the past few years, most candidate countries have made progress in the transition to a competitive market economy, macroeconomic stabilization and structural reform. However their income levels have remained far below those in the Member States. Measured by per capita income in purchasing power standards, there has been a very limited amount of catching up over the past fourteen years. Prior, the distinctions between Solow-Swan model and endogenous growth model. The interdependence between transition and integration are stated in this study. Finally, some measures of macroeconomic policy for sustainable growth are proposed in correlation with real macroeconomic situation of the Romanian economy. Our study would be considered the real convergence for the Romanian economy and the recommendations for the adequate policies to achieve a fast real convergence and sustainable growth.

Supporting transitions in medical career pathways: the role of simulation-based education.

Science.gov (United States)

Cleland, Jennifer; Patey, Rona; Thomas, Ian; Walker, Kenneth; O'Connor, Paul; Russ, Stephanie

2016-01-01

Transitions, or periods of change, in medical career pathways can be challenging episodes, requiring the transitioning clinician to take on new roles and responsibilities, adapt to new cultural dynamics, change behaviour patterns, and successfully manage uncertainty. These intensive learning periods present risks to patient safety. Simulation-based education (SBE) is a pedagogic approach that allows clinicians to practise their technical and non-technical skills in a safe environment to increase preparedness for practice. In this commentary, we present the potential uses, strengths, and limitations of SBE for supporting transitions across medical career pathways, discussing educational utility, outcome and process evaluation, and cost and value, and introduce a new perspective on considering the gains from SBE. We provide case-study examples of the application of SBE to illustrate these points and stimulate discussion.

An aggregate method to calibrate the reference point of cumulative prospect theory-based route choice model for urban transit network

Science.gov (United States)

Zhang, Yufeng; Long, Man; Luo, Sida; Bao, Yu; Shen, Hanxia

2015-12-01

Transit route choice model is the key technology of public transit systems planning and management. Traditional route choice models are mostly based on expected utility theory which has an evident shortcoming that it cannot accurately portray travelers' subjective route choice behavior for their risk preferences are not taken into consideration. Cumulative prospect theory (CPT), a brand new theory, can be used to describe travelers' decision-making process under the condition of uncertainty of transit supply and risk preferences of multi-type travelers. The method to calibrate the reference point, a key parameter to CPT-based transit route choice model, determines the precision of the model to a great extent. In this paper, a new method is put forward to obtain the value of reference point which combines theoretical calculation and field investigation results. Comparing the proposed method with traditional method, it shows that the new method can promote the quality of CPT-based model by improving the accuracy in simulating travelers' route choice behaviors based on transit trip investigation from Nanjing City, China. The proposed method is of great significance to logical transit planning and management, and to some extent makes up the defect that obtaining the reference point is solely based on qualitative analysis.

Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics.

Science.gov (United States)

Prinz, Jan-Hendrik; Chodera, John D; Pande, Vijay S; Swope, William C; Smith, Jeremy C; Noé, Frank

2011-06-28

Parallel tempering (PT) molecular dynamics simulations have been extensively investigated as a means of efficient sampling of the configurations of biomolecular systems. Recent work has demonstrated how the short physical trajectories generated in PT simulations of biomolecules can be used to construct the Markov models describing biomolecular dynamics at each simulated temperature. While this approach describes the temperature-dependent kinetics, it does not make optimal use of all available PT data, instead estimating the rates at a given temperature using only data from that temperature. This can be problematic, as some relevant transitions or states may not be sufficiently sampled at the temperature of interest, but might be readily sampled at nearby temperatures. Further, the comparison of temperature-dependent properties can suffer from the false assumption that data collected from different temperatures are uncorrelated. We propose here a strategy in which, by a simple modification of the PT protocol, the harvested trajectories can be reweighted, permitting data from all temperatures to contribute to the estimated kinetic model. The method reduces the statistical uncertainty in the kinetic model relative to the single temperature approach and provides estimates of transition probabilities even for transitions not observed at the temperature of interest. Further, the method allows the kinetics to be estimated at temperatures other than those at which simulations were run. We illustrate this method by applying it to the generation of a Markov model of the conformational dynamics of the solvated terminally blocked alanine peptide.

Modeling of rock friction 2. Simulation of preseismic slip

International Nuclear Information System (INIS)

Dieterich, J.H.

1979-01-01

The constitutive relations developed in the companion paper are used to model detailed observations of preseismic slip and the onset of unstable slip in biaxial laboratory experiments. The simulations employ a deterministic plane strain finite element model to represent the interactions both within the sliding blocks and between the blocks and the loading apparatus. Both experiments and simulations show that preseismic slip controlled by initial inhomogeneity of shear stress along the sliding surface relative to the frictional strength. As a consequence of the inhomogeneity, stable slip begins at a point on the surface and the area of slip slowly expands as the external loading increases. A previously proposed correlation between accelerating rates of stable slip and growth of the area of slip is supported by the simulations. In the simulations and in the experiments, unstable slip occurs, shortly after a propagating slip event traverses the sliding surface and breaks out at the ends of the sample. In the model the breakout of stable slip causes a sudden acceleration of slip rates. Because of velocity dependency of the constitutive relationship for friction, the rapid acceleration of slip causes a decrease in frictional strength. Instability occurs when the frictional strength decreases with displacement at a rate that exceeds the intrinsic unloading characteristics of the sample and test machine. A simple slider-spring model that does not consider preseismic slip appears to approximate the transition adequately from stable sliding to unstable slip as a function of normal stress machine stiffness, and surface roughness for small samples. However, for large samples and for natural faults the simulations suggest that the simple model may be inaccurate because it does not take into account potentially large preseismic displacements that will alter the friction parameters prior to instability

Transit Boardings Estimation and Simulation Tool (TBEST) calibration for guideway and BRT modes.

Science.gov (United States)

2013-06-01

This research initiative was motivated by a desire of the Florida Department of Transportation and the : Transit Boardings Estimation and Simulation Tool (TBEST) project team to enhance the value of TBEST to : the planning community by improving its ...

Strategic energy planning: Modelling and simulating energy market behaviours using system thinking and systems dynamics principles

International Nuclear Information System (INIS)

Papageorgiou, George Nathaniel

2005-01-01

In the face of limited energy reserves and the global warming phenomenon, Europe is undergoing a transition from rapidly depleting fossil fuels to renewable unconventional energy sources. During this transition period, energy shortfalls will occur and energy prices will be increasing in an oscillating manner. As a result of the turbulence and dynamicity that will accompany the transition period, energy analysts need new appropriate methods, techniques and tools in order to develop forecasts for the behaviour of energy markets, which would assist in the long term strategic energy planning and policy analysis. This paper reviews energy market behaviour as related to policy formation, and from a dynamic point of view through the use of ''systems thinking'' and ''system dynamics'' principles, provides a framework for modelling the energy production and consumption process in relation to their environment. Thereby, effective energy planning can be developed via computerised simulation using policy experimentation. In a demonstration model depicted in this paper, it is shown that disasters due to attractive policies can be avoided by using simple computer simulation. (Author)

A computer simulation of a potential derived from the gay-berne potential for lattice model

Directory of Open Access Journals (Sweden)

Habtamu Zewdie

2000-06-01

Full Text Available The lattice model of elongated molecules interacting via a potential derived from the Gay-Berne pair potential is proposed. We made a systematic study of the effect of varying the molecular elongation and intermolecular vector orientation dependence of the pair potential on the thermodynamic as well as the structural properties of liquid crystals. A Monte Carlo simulations of molecules placed at the site of a simple cubic lattice and interacting via the modified Gay-Berne potential with its nearest neighbours is performed. The internal energy, heat capacity, angular pair correlation function and scalar order parameter are obtained. The results are compared against predictions of molecular field theory, experimental results and that of other related simulations wherever possible. It is shown that for more elongated molecules the nematic-isotropic transition becomes stronger first order transition. For a given molecular elongation as the intermolecular vector orientation dependence becomes larger the nematic-isotropic transition becomes a stronger first order transition as measured by the rate of change of the order parameter and the divergence of the heat capacity. Scaling the potential well seems to have dramatic change on the effect of the potential well anisotropy on trends of nematic-isotropic transition temperature and divergence of the heat capacity. It is shown that the behaviour of many nematics can be described by proposed model with the elongation ratio of molecules and potential well anisotropy ranging from 3 to 5.

What's new with the electroweak phase transition?

CERN Document Server

Laine, M.

1999-01-01

We review the status of non-perturbative lattice studies of the electroweak phase transition. In the Standard Model, the complete phase diagram has been reliably determined, and the conclusion is that there is no phase transition at all for the experimentally allowed Higgs masses. In the Minimal Supersymmetric Standard Model (MSSM), in contrast, there can be a strong first order transition allowing for baryogenesis. Finally, we point out possibilities for future simulations, such as the problem of CP-violation at the MSSM electroweak phase boundary.

Two kinds of phase transitions in a voting model

Science.gov (United States)

Hisakado, M.; Mori, S.

2012-08-01

In this paper, we discuss a voting model with two candidates, C0 and C1. We consider two types of voters—herders and independents. The voting of independents is based on their fundamental values, while the voting of herders is based on the number of previous votes. We can identify two kinds of phase transitions. One is an information cascade transition similar to a phase transition seen in the Ising model. The other is a transition of super and normal diffusions. These phase transitions coexist. We compared our results to the conclusions of experiments and identified the phase transitions in the upper limit of the time t by using the analysis of human behavior obtained from experiments.

Discrete event simulation tool for analysis of qualitative models of continuous processing systems

Science.gov (United States)

Malin, Jane T. (Inventor); Basham, Bryan D. (Inventor); Harris, Richard A. (Inventor)

1990-01-01

An artificial intelligence design and qualitative modeling tool is disclosed for creating computer models and simulating continuous activities, functions, and/or behavior using developed discrete event techniques. Conveniently, the tool is organized in four modules: library design module, model construction module, simulation module, and experimentation and analysis. The library design module supports the building of library knowledge including component classes and elements pertinent to a particular domain of continuous activities, functions, and behavior being modeled. The continuous behavior is defined discretely with respect to invocation statements, effect statements, and time delays. The functionality of the components is defined in terms of variable cluster instances, independent processes, and modes, further defined in terms of mode transition processes and mode dependent processes. Model construction utilizes the hierarchy of libraries and connects them with appropriate relations. The simulation executes a specialized initialization routine and executes events in a manner that includes selective inherency of characteristics through a time and event schema until the event queue in the simulator is emptied. The experimentation and analysis module supports analysis through the generation of appropriate log files and graphics developments and includes the ability of log file comparisons.

Simulation modeling and arena

CERN Document Server

Rossetti, Manuel D

2015-01-01

Emphasizes a hands-on approach to learning statistical analysis and model building through the use of comprehensive examples, problems sets, and software applications With a unique blend of theory and applications, Simulation Modeling and Arena®, Second Edition integrates coverage of statistical analysis and model building to emphasize the importance of both topics in simulation. Featuring introductory coverage on how simulation works and why it matters, the Second Edition expands coverage on static simulation and the applications of spreadsheets to perform simulation. The new edition als

Mediterranean water cycle changes: transition to drier 21st century conditions in observations and CMIP3 simulations

International Nuclear Information System (INIS)

Mariotti, Annarita; Zeng Ning; Yoon, Jin-Ho; Artale, Vincenzo; Navarra, Antonio; Alpert, Pinhas; Li, Laurent Z X

2008-01-01

We use CMIP3 multi-model simulations to show how individual hydroclimatic changes will concur to determine even greater alterations of 21st century Mediterranean water cycle characteristics, with contrasting behavior over land and sea. By 2070-2099, the average of the models predicts a 20% decrease in land surface water availability and a 24% increase in the loss of fresh water over the Mediterranean Sea due to precipitation reduction and warming-enhanced evaporation, with a remarkably high consensus among analyzed models. The projected decrease in river runoff from the surrounding land will further exacerbate the increase in Mediterranean Sea fresh water deficit. 20th century simulations indicate that the 'transition' toward drier conditions has already started to occur and has accelerated around the turn of the century towards the larger rates projected for the 21st century. These tendencies are supported by observational evidence of century-long negative trends in regionally averaged precipitation, PDSI and discharge from numerous rivers; and are consistent with reported increases in Mediterranean sea water salinity.

Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes.

Science.gov (United States)

Formoso, Elena; Matxain, Jon M; Lopez, Xabier; York, Darrin M

2010-06-03

The mechanisms of enzymes are intimately connected with their overall structure and dynamics in solution. Experimentally, it is considerably challenging to provide detailed atomic level information about the conformational events that occur at different stages along the chemical reaction path. Here, theoretical tools may offer new potential insights that complement those obtained from experiments that may not yield an unambiguous mechanistic interpretation. In this study, we apply molecular dynamics simulations of bovine pancreatic ribonuclease A, an archetype ribonuclease, to study the conformational dynamics, structural relaxation, and differential solvation that occur at discrete stages of the transesterification and cleavage reaction. Simulations were performed with explicit solvation with rigorous electrostatics and utilize recently developed molecular mechanical force field parameters for transphosphorylation and hydrolysis transition state analogues. Herein, we present results for the enzyme complexed with the dinucleotide substrate cytidilyl-3',5'-adenosine (CpA) in the reactant, and transphosphorylation and hydrolysis transition states. A detailed analysis of active site structures and hydrogen-bond patterns is presented and compared. The integrity of the overall backbone structure is preserved in the simulations and supports a mechanism whereby His12 stabilizes accumulating negative charge at the transition states through hydrogen-bond donation to the nonbridge oxygens. Lys41 is shown to be highly versatile along the reaction coordinate and can aid in the stabilization of the dianionic transition state, while being poised to act as a general acid catalyst in the hydrolysis step.

Dislocation dynamics modelling of the ductile-brittle-transition

International Nuclear Information System (INIS)

Hennecke, Thomas; Haehner, Peter

2009-01-01

Many materials like silicon, tungsten or ferritic steels show a transition between high temperature ductile fracture with stable crack grow and high deformation energy absorption and low temperature brittle fracture in an unstable and low deformation mode, the ductile-brittle-transition. Especially in steels, the temperature transition is accompanied by a strong increase of the measured fracture toughness over a certain temperature range and strong scatter in the toughness data in this transition regime. The change in fracture modes is affected by dynamic interactions between dislocations and the inhomogeneous stress fields of notches and small cracks. In the present work a dislocation dynamics model for the ductile-brittle-transition is proposed, which takes those interactions into account. The model can explain an increase with temperature of apparent toughness in the quasi-brittle regime and different levels of scatter in the different temperature regimes. Furthermore it can predict changing failure sites in materials with heterogeneous microstructure. Based on the model, the effects of crack tip blunting, stress state, external strain rate and irradiation-induced changes in the plastic flow properties can be discussed.

Analysis of Intelligent Transportation Systems Using Model-Driven Simulations

Directory of Open Access Journals (Sweden)

Alberto Fernández-Isabel

2015-06-01

Full Text Available Intelligent Transportation Systems (ITSs integrate information, sensor, control, and communication technologies to provide transport related services. Their users range from everyday commuters to policy makers and urban planners. Given the complexity of these systems and their environment, their study in real settings is frequently unfeasible. Simulations help to address this problem, but present their own issues: there can be unintended mistakes in the transition from models to code; their platforms frequently bias modeling; and it is difficult to compare works that use different models and tools. In order to overcome these problems, this paper proposes a framework for a model-driven development of these simulations. It is based on a specific modeling language that supports the integrated specification of the multiple facets of an ITS: people, their vehicles, and the external environment; and a network of sensors and actuators conveniently arranged and distributed that operates over them. The framework works with a model editor to generate specifications compliant with that language, and a code generator to produce code from them using platform specifications. There are also guidelines to help researchers in the application of this infrastructure. A case study on advanced management of traffic lights with cameras illustrates its use.

Developments in the Transition From Animal Use to Simulation-Based Biomedical Education.

Science.gov (United States)

Pawlowski, John B; Feinstein, David M; Gala, Shalin G

2018-04-18

There has been a significant shift from the use of animals in biomedical training exercises toward simulation-based education methods. The transition has been driven by technological advances, empirical evidence of improved student outcomes, cost-effectiveness, and a growing concern for the welfare of animals. These factors have spurred policy changes worldwide in how medical and science curricula are delivered. We detail how some of these policy changes evolved and comment on the future direction of simulation-based education and its implications for healthcare providers, instructors, and the general public.

Two kinds of Phase transitions in a Voting model

OpenAIRE

Hisakado, Masato; Mori, Shintaro

2012-01-01

In this paper, we discuss a voting model with two candidates, C_0 and C_1. We consider two types of voters--herders and independents. The voting of independents is based on their fundamental values; on the other hand, the voting of herders is based on the number of previous votes. We can identify two kinds of phase transitions. One is an information cascade transition similar to a phase transition seen in Ising model. The other is a transition of super and normal diffusions. These phase trans...

On the phase transition nature in compressible Ising models

International Nuclear Information System (INIS)

Ota, A.T.

1985-01-01

The phase transition phenomenon is analysed in a compressible ferromagnetic Ising model at null field, through the mean-field approximation. The model studied is d-dimensional under the magnetic point of view and one-dimensional under the elastic point of view. This is achieved keeping the compressive interactions among the ions and rejecting annealing forces completely. The exchange parameter J is linear and the elastic potential quadratic in relation to the microscopic shifts of the lattice. In the one-dimensional case, this model shows no phase transition. In the two-dimensional case, the role of the S i spin of the i-the ion is crucial: a) for spin 1/2 the transitions are of second order; b) for spin 1, desides the second order transitions there is a three-critical point and a first-order transitions line. (L.C.) [pt

Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

Science.gov (United States)

Dum, C. T.

1990-01-01

Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

Multiple phase transitions in the generalized Curie-Weiss model

International Nuclear Information System (INIS)

Eisele, T.; Ellis, R.S.

1988-01-01

The generalized Curie-Weiss model is an extension of the classical Curie-Weiss model in which the quadratic interaction function of the mean spin value is replaced by a more general interaction function. It is shown that the generalized Curie-Weiss model can have a sequence of phase transitions at different critical temperatures. Both first-order and second-order phase transitions can occur, and explicit criteria for the two types are given. Three examples of generalized Curie-Weiss models are worked out in detail, including one example with infinitely many phase transitions. A number of results are derived using large-deviation techniques

Physical modeling and numerical simulation of subcooled boiling in one- and three-dimensional representation of bundle geometry

International Nuclear Information System (INIS)

Bottoni, M.; Lyczkowski, R.; Ahuja, S.

1995-01-01

Numerical simulation of subcooled boiling in one-dimensional geometry with the Homogeneous Equilibrium Model (HEM) may yield difficulties related to the very low sonic velocity associated with the HEM. These difficulties do not arise with subcritical flow. Possible solutions of the problem include introducing a relaxation of the vapor production rate. Three-dimensional simulations of subcooled boiling in bundle geometry typical of fast reactors can be performed by using two systems of conservation equations, one for the HEM and the other for a Separated Phases Model (SPM), with a smooth transition between the two models

Monte Carlo simulation of the surface magnetic phase transition in chromium

International Nuclear Information System (INIS)

Mata, G.J.; Valera, M.

1995-03-01

Antiferromagnetic chromium is known to have a surface magnetic phase transition at a temperature T s = 780K, which is well above its bulk Neel temperature, T N = 311K. Electronic structure calculations predict an enhancement of the magnetic moment at the surface, due to changes in the local electronic environment. In order to ascertain the role of such an enhancement in the surface magnetic transition, we have modelled the surface by means of a classical Heisenberg model in which: a) the magnitude of a given spin is equal to the value of the corresponding magnetic moment predicted by band structure calculations, b) the exchange interaction J between spins is the same throughout the system, and c) the exchange interaction is chosen so as to reproduce the bulk transition temperature. We find a ratio of surface to bulk transition temperature of T S /T N = 2.5, which is an excellent agreement with the experimental result. Our results suggest that the surface magnetic transition in chromium is driven by fluctuations in the orientation of the magnetic moments and that quantum fluctuations play a minor role. (author). 18 refs, 5 figs

Detecting critical state before phase transition of complex biological systems by hidden Markov model.

Science.gov (United States)

Chen, Pei; Liu, Rui; Li, Yongjun; Chen, Luonan

2016-07-15

Identifying the critical state or pre-transition state just before the occurrence of a phase transition is a challenging task, because the state of the system may show little apparent change before this critical transition during the gradual parameter variations. Such dynamics of phase transition is generally composed of three stages, i.e. before-transition state, pre-transition state and after-transition state, which can be considered as three different Markov processes. By exploring the rich dynamical information provided by high-throughput data, we present a novel computational method, i.e. hidden Markov model (HMM) based approach, to detect the switching point of the two Markov processes from the before-transition state (a stationary Markov process) to the pre-transition state (a time-varying Markov process), thereby identifying the pre-transition state or early-warning signals of the phase transition. To validate the effectiveness, we apply this method to detect the signals of the imminent phase transitions of complex systems based on the simulated datasets, and further identify the pre-transition states as well as their critical modules for three real datasets, i.e. the acute lung injury triggered by phosgene inhalation, MCF-7 human breast cancer caused by heregulin and HCV-induced dysplasia and hepatocellular carcinoma. Both functional and pathway enrichment analyses validate the computational results. The source code and some supporting files are available at https://github.com/rabbitpei/HMM_based-method lnchen@sibs.ac.cn or liyj@scut.edu.cn Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Model for pairing phase transition in atomic nuclei

International Nuclear Information System (INIS)

Schiller, A.; Guttormsen, M.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.

2002-01-01

A model is developed which allows the investigation and classification of the pairing phase transition in atomic nuclei. The regions of the parameter space are discussed for which a pairing phase transition can be observed. The model parameters include number of particles, attenuation of pairing correlations with increasing seniority, single-particle level spacing, and pairing gap parameter

Simulating Urban Growth Using a Random Forest-Cellular Automata (RF-CA Model

Directory of Open Access Journals (Sweden)

Courage Kamusoko

2015-04-01

Full Text Available Sustainable urban planning and management require reliable land change models, which can be used to improve decision making. The objective of this study was to test a random forest-cellular automata (RF-CA model, which combines random forest (RF and cellular automata (CA models. The Kappa simulation (KSimulation, figure of merit, and components of agreement and disagreement statistics were used to validate the RF-CA model. Furthermore, the RF-CA model was compared with support vector machine cellular automata (SVM-CA and logistic regression cellular automata (LR-CA models. Results show that the RF-CA model outperformed the SVM-CA and LR-CA models. The RF-CA model had a Kappa simulation (KSimulation accuracy of 0.51 (with a figure of merit statistic of 47%, while SVM-CA and LR-CA models had a KSimulation accuracy of 0.39 and −0.22 (with figure of merit statistics of 39% and 6%, respectively. Generally, the RF-CA model was relatively accurate at allocating “non-built-up to built-up” changes as reflected by the correct “non-built-up to built-up” components of agreement of 15%. The performance of the RF-CA model was attributed to the relatively accurate RF transition potential maps. Therefore, this study highlights the potential of the RF-CA model for simulating urban growth.

Numerical Simulation of Recycled Concrete Using Convex Aggregate Model and Base Force Element Method

Directory of Open Access Journals (Sweden)

Yijiang Peng

2016-01-01

Full Text Available By using the Base Force Element Method (BFEM on potential energy principle, a new numerical concrete model, random convex aggregate model, is presented in this paper to simulate the experiment under uniaxial compression for recycled aggregate concrete (RAC which can also be referred to as recycled concrete. This model is considered as a heterogeneous composite which is composed of five mediums, including natural coarse aggregate, old mortar, new mortar, new interfacial transition zone (ITZ, and old ITZ. In order to simulate the damage processes of RAC, a curve damage model was adopted as the damage constitutive model and the strength theory of maximum tensile strain was used as the failure criterion in the BFEM on mesomechanics. The numerical results obtained in this paper which contained the uniaxial compressive strengths, size effects on strength, and damage processes of RAC are in agreement with experimental observations. The research works show that the random convex aggregate model and the BFEM with the curve damage model can be used for simulating the relationship between microstructure and mechanical properties of RAC.

On lumped models for thermodynamic properties of simulated annealing problems

International Nuclear Information System (INIS)

Andresen, B.; Pedersen, J.M.; Salamon, P.; Hoffmann, K.H.; Mosegaard, K.; Nulton, J.

1987-01-01

The paper describes a new method for the estimation of thermodynamic properties for simulated annealing problems using data obtained during a simulated annealing run. The method works by estimating energy-to-energy transition probabilities and is well adapted to simulations such as simulated annealing, in which the system is never in equilibrium. (orig.)

Culture in Transition: A learning model

DEFF Research Database (Denmark)

Baca, Susan

2010-01-01

of organizational transition, and 3) demonstrating the efficacy of the model by using it to explain empirical research findings. It is argued that learning new cultural currency involves the use of active intelligence to locate and answer relevant questions, and further that this process requires the interplay......This paper addresses the problem of resistance to attempted changes in organizational culture, particularly those involving diversity, by 1) identifying precisely what is meant by organizational as opposed to societal culture, 2) developing a theoretical model of learning useful in contexts...... is useful for both management and labor in regulating transition processes, thus making a contribution to industrial relations....

Simple solvable energy-landscape model that shows a thermodynamic phase transition and a glass transition.

Science.gov (United States)

Naumis, Gerardo G

2012-06-01

When a liquid melt is cooled, a glass or phase transition can be obtained depending on the cooling rate. Yet, this behavior has not been clearly captured in energy-landscape models. Here, a model is provided in which two key ingredients are considered in the landscape, metastable states and their multiplicity. Metastable states are considered as in two level system models. However, their multiplicity and topology allows a phase transition in the thermodynamic limit for slow cooling, while a transition to the glass is obtained for fast cooling. By solving the corresponding master equation, the minimal speed of cooling required to produce the glass is obtained as a function of the distribution of metastable states.

Four Models of In Situ Simulation

DEFF Research Database (Denmark)

Musaeus, Peter; Krogh, Kristian; Paltved, Charlotte

2014-01-01

Introduction In situ simulation is characterized by being situated in the clinical environment as opposed to the simulation laboratory. But in situ simulation bears a family resemblance to other types of on the job training. We explore a typology of in situ simulation and suggest that there are f......Introduction In situ simulation is characterized by being situated in the clinical environment as opposed to the simulation laboratory. But in situ simulation bears a family resemblance to other types of on the job training. We explore a typology of in situ simulation and suggest...... that there are four fruitful approaches to in situ simulation: (1) In situ simulation informed by reported critical incidents and adverse events from emergency departments (ED) in which team training is about to be conducted to write scenarios. (2) In situ simulation through ethnographic studies at the ED. (3) Using...... the following processes: Transition processes, Action processes and Interpersonal processes. Design and purpose This abstract suggests four approaches to in situ simulation. A pilot study will evaluate the different approaches in two emergency departments in the Central Region of Denmark. Methods The typology...

Aviation Safety Simulation Model

Science.gov (United States)

Houser, Scott; Yackovetsky, Robert (Technical Monitor)

2001-01-01

The Aviation Safety Simulation Model is a software tool that enables users to configure a terrain, a flight path, and an aircraft and simulate the aircraft's flight along the path. The simulation monitors the aircraft's proximity to terrain obstructions, and reports when the aircraft violates accepted minimum distances from an obstruction. This model design facilitates future enhancements to address other flight safety issues, particularly air and runway traffic scenarios. This report shows the user how to build a simulation scenario and run it. It also explains the model's output.

The "Grey Zone" cold air outbreak global model intercomparison: A cross evaluation using large-eddy simulations

Science.gov (United States)

Tomassini, Lorenzo; Field, Paul R.; Honnert, Rachel; Malardel, Sylvie; McTaggart-Cowan, Ron; Saitou, Kei; Noda, Akira T.; Seifert, Axel

2017-03-01

A stratocumulus-to-cumulus transition as observed in a cold air outbreak over the North Atlantic Ocean is compared in global climate and numerical weather prediction models and a large-eddy simulation model as part of the Working Group on Numerical Experimentation "Grey Zone" project. The focus of the project is to investigate to what degree current convection and boundary layer parameterizations behave in a scale-adaptive manner in situations where the model resolution approaches the scale of convection. Global model simulations were performed at a wide range of resolutions, with convective parameterizations turned on and off. The models successfully simulate the transition between the observed boundary layer structures, from a well-mixed stratocumulus to a deeper, partly decoupled cumulus boundary layer. There are indications that surface fluxes are generally underestimated. The amount of both cloud liquid water and cloud ice, and likely precipitation, are under-predicted, suggesting deficiencies in the strength of vertical mixing in shear-dominated boundary layers. But also regulation by precipitation and mixed-phase cloud microphysical processes play an important role in the case. With convection parameterizations switched on, the profiles of atmospheric liquid water and cloud ice are essentially resolution-insensitive. This, however, does not imply that convection parameterizations are scale-aware. Even at the highest resolutions considered here, simulations with convective parameterizations do not converge toward the results of convection-off experiments. Convection and boundary layer parameterizations strongly interact, suggesting the need for a unified treatment of convective and turbulent mixing when addressing scale-adaptivity.

Cognitive models embedded in system simulation models

International Nuclear Information System (INIS)

Siegel, A.I.; Wolf, J.J.

1982-01-01

If we are to discuss and consider cognitive models, we must first come to grips with two questions: (1) What is cognition; (2) What is a model. Presumably, the answers to these questions can provide a basis for defining a cognitive model. Accordingly, this paper first places these two questions into perspective. Then, cognitive models are set within the context of computer simulation models and a number of computer simulations of cognitive processes are described. Finally, pervasive issues are discussed vis-a-vis cognitive modeling in the computer simulation context

Numerical Investigation of Transitional Flow over a Backward Facing Step Using a Low Reynolds Number k-ε Model

DEFF Research Database (Denmark)

Skovgaard, M.; Nielsen, Peter V.

In this paper it is investigated if it is possible to simulate and capture some of the low Reynolds number effects numerically using time averaged momentum equations and a low Reynolds number k-f model. The test case is the larninar to turbulent transitional flow over a backward facing step...

A Madden-Julian oscillation event realistically simulated by a global cloud-resolving model.

Science.gov (United States)

Miura, Hiroaki; Satoh, Masaki; Nasuno, Tomoe; Noda, Akira T; Oouchi, Kazuyoshi

2007-12-14

A Madden-Julian Oscillation (MJO) is a massive weather event consisting of deep convection coupled with atmospheric circulation, moving slowly eastward over the Indian and Pacific Oceans. Despite its enormous influence on many weather and climate systems worldwide, it has proven very difficult to simulate an MJO because of assumptions about cumulus clouds in global meteorological models. Using a model that allows direct coupling of the atmospheric circulation and clouds, we successfully simulated the slow eastward migration of an MJO event. Topography, the zonal sea surface temperature gradient, and interplay between eastward- and westward-propagating signals controlled the timing of the eastward transition of the convective center. Our results demonstrate the potential making of month-long MJO predictions when global cloud-resolving models with realistic initial conditions are used.

Energy Demand Modeling Methodology of Key State Transitions of Turning Processes

Directory of Open Access Journals (Sweden)

Shun Jia

2017-04-01

Full Text Available Energy demand modeling of machining processes is the foundation of energy optimization. Energy demand of machining state transition is integral to the energy requirements of the machining process. However, research focus on energy modeling of state transition is scarce. To fill this gap, an energy demand modeling methodology of key state transitions of the turning process is proposed. The establishment of an energy demand model of state transition could improve the accuracy of the energy model of the machining process, which also provides an accurate model and reliable data for energy optimization of the machining process. Finally, case studies were conducted on a CK6153i CNC lathe, the results demonstrating that predictive accuracy with the proposed method is generally above 90% for the state transition cases.

Free energy and phase equilibria for the restricted primitive model of ionic fluids from Monte Carlo simulations

International Nuclear Information System (INIS)

Orkoulas, G.; Panagiotopoulos, A.Z.

1994-01-01

In this work, we investigate the liquid--vapor phase transition of the restricted primitive model of ionic fluids. We show that at the low temperatures where the phase transition occurs, the system cannot be studied by conventional molecular simulation methods because convergence to equilibrium is slow. To accelerate convergence, we propose cluster Monte Carlo moves capable of moving more than one particle at a time. We then address the issue of charged particle transfers in grand canonical and Gibbs ensemble Monte Carlo simulations, for which we propose a biased particle insertion/destruction scheme capable of sampling short interparticle distances. We compute the chemical potential for the restricted primitive model as a function of temperature and density from grand canonical Monte Carlo simulations and the phase envelope from Gibbs Monte Carlo simulations. Our calculated phase coexistence curve is in agreement with recent results of Caillol obtained on the four-dimensional hypersphere and our own earlier Gibbs ensemble simulations with single-ion transfers, with the exception of the critical temperature, which is lower in the current calculations. Our best estimates for the critical parameters are T * c =0.053, ρ * c =0.025. We conclude with possible future applications of the biased techniques developed here for phase equilibrium calculations for ionic fluids

Modeling dynamic beta-gamma polymorphic transition in Tin

Science.gov (United States)

Chauvin, Camille; Montheillet, Frank; Petit, Jacques; CEA Gramat Collaboration; EMSE Collaboration

2015-06-01

Solid-solid phase transitions in metals have been studied by shock waves techniques for many decades. Recent experiments have investigated the transition during isentropic compression experiments and shock-wave compression and have highlighted the strong influence of the loading rate on the transition. Complementary data obtained with velocity and temperature measurements around the polymorphic transition beta-gamma of Tin on gas gun experiments have displayed the importance of the kinetics of the transition. But, even though this phenomenon is known, modeling the kinetic remains complex and based on empirical formulations. A multiphase EOS is available in our 1D Lagrangian code Unidim. We propose to present the influence of various kinetic laws (either empirical or involving nucleation and growth mechanisms) and their parameters (Gibbs free energy, temperature, pressure) on the transformation rate. We compare experimental and calculated velocities and temperature profiles and we underline the effects of the empirical parameters of these models.

A Mass-Flux Scheme View of a High-Resolution Simulation of a Transition from Shallow to Deep Cumulus Convection.

Science.gov (United States)

Kuang, Zhiming; Bretherton, Christopher S.

2006-07-01

In this paper, an idealized, high-resolution simulation of a gradually forced transition from shallow, nonprecipitating to deep, precipitating cumulus convection is described; how the cloud and transport statistics evolve as the convection deepens is explored; and the collected statistics are used to evaluate assumptions in current cumulus schemes. The statistical analysis methodologies that are used do not require tracing the history of individual clouds or air parcels; instead they rely on probing the ensemble characteristics of cumulus convection in the large model dataset. They appear to be an attractive way for analyzing outputs from cloud-resolving numerical experiments. Throughout the simulation, it is found that 1) the initial thermodynamic properties of the updrafts at the cloud base have rather tight distributions; 2) contrary to the assumption made in many cumulus schemes, nearly undiluted air parcels are too infrequent to be relevant to any stage of the simulated convection; and 3) a simple model with a spectrum of entraining plumes appears to reproduce most features of the cloudy updrafts, but significantly overpredicts the mass flux as the updrafts approach their levels of zero buoyancy. A buoyancy-sorting model was suggested as a potential remedy. The organized circulations of cold pools seem to create clouds with larger-sized bases and may correspondingly contribute to their smaller lateral entrainment rates. Our results do not support a mass-flux closure based solely on convective available potential energy (CAPE), and are in general agreement with a convective inhibition (CIN)-based closure. The general similarity in the ensemble characteristics of shallow and deep convection and the continuous evolution of the thermodynamic structure during the transition provide justification for developing a single unified cumulus parameterization that encompasses both shallow and deep convection.

System Operations Studies for Automated Guideway Transit Systems : Discrete Event Simulation Model Programmer's Manual

Science.gov (United States)

1982-07-01

In order to examine specific automated guideway transit (AGT) developments and concepts, UMTA undertook a program of studies and technology investigations called Automated Guideway Transit Technology (AGTT) Program. The objectives of one segment of t...

3D CFD computations of transitional flows using DES and a correlation based transition model; Wind turbines

Energy Technology Data Exchange (ETDEWEB)

Soerensen, Niels N.

2009-07-15

The report describes the application of the correlation based transition model of Menter et. al. [1, 2] to the cylinder drag crisis and the stalled flow over an DU-96-W-351 airfoil using the DES methodology. When predicting the flow over airfoils and rotors, the laminar-turbulent transition process can be important for the aerodynamic performance. Today, the most widespread approach is to use fully turbulent computations, where the transitional process is ignored and the entire boundary layer on the wings or airfoils is handled by the turbulence model. The correlation based transition model has lately shown promising results, and the present paper describes the application of the model to predict the drag and shedding frequency for flow around a cylinder from sub to super-critical Reynolds numbers. Additionally, the model is applied to the flow around the DU-96 airfoil, at high angles of attack. (au)

Simulation of glioblastoma multiforme (GBM) tumor cells using ising model on the Creutz Cellular Automaton

Science.gov (United States)

Züleyha, Artuç; Ziya, Merdan; Selçuk, Yeşiltaş; Kemal, Öztürk M.; Mesut, Tez

2017-11-01

Computational models for tumors have difficulties due to complexity of tumor nature and capacities of computational tools, however, these models provide visions to understand interactions between tumor and its micro environment. Moreover computational models have potential to develop strategies for individualized treatments for cancer. To observe a solid brain tumor, glioblastoma multiforme (GBM), we present a two dimensional Ising Model applied on Creutz cellular automaton (CCA). The aim of this study is to analyze avascular spherical solid tumor growth, considering transitions between non tumor cells and cancer cells are like phase transitions in physical system. Ising model on CCA algorithm provides a deterministic approach with discrete time steps and local interactions in position space to view tumor growth as a function of time. Our simulation results are given for fixed tumor radius and they are compatible with theoretical and clinic data.

Simplified two-fluid current–voltage relation for superconductor transition-edge sensors

Energy Technology Data Exchange (ETDEWEB)

Wang, Tian-Shun; Chen, Jun-Kang [Department of Optics and Optical Engineering, University of Science and Technology of China, Hefei City, Anhui Province 230026 (China); Zhang, Qing-Ya; Li, Tie-Fu; Liu, Jian-She [Institute of Microelectronics, Tsinghua University, Beijing 100084 (China); Chen, Wei, E-mail: weichen@tsinghua.edu.cn [Institute of Microelectronics, Tsinghua University, Beijing 100084 (China); Zhou, Xingxiang, E-mail: xizhou@ustc.edu.cn [Department of Optics and Optical Engineering, University of Science and Technology of China, Hefei City, Anhui Province 230026 (China)

2013-11-21

We propose a simplified current–voltage (IV) relation for the analysis and simulation of superconductor transition-edge sensor (TES) circuits. Compared to the conventional approach based on the effective TES resistance, our expression describes the device behavior more thoroughly covering the superconducting, transitional, and normal-state for TES currents in both directions. We show how to use our IV relation to perform small-signal analysis and derive the device's temperature and current sensitivities based on its physical parameters. We further demonstrate that we can use our IV relation to greatly simplify TES device modeling and make SPICE simulation of TES circuits easily accessible. We present some interesting results as examples of valuable simulations enabled by our IV relation. -- Highlights: •We propose an IV relation for superconductor transition-edge sensors (TES). •We derive the dependence of the sensitivity of TES on its physical parameters. •We use our IV relation for SPICE modeling of TES device. •We present simulation results using device model based on our IV relation.

Simplified two-fluid current–voltage relation for superconductor transition-edge sensors

International Nuclear Information System (INIS)

Wang, Tian-Shun; Chen, Jun-Kang; Zhang, Qing-Ya; Li, Tie-Fu; Liu, Jian-She; Chen, Wei; Zhou, Xingxiang

2013-01-01

We propose a simplified current–voltage (IV) relation for the analysis and simulation of superconductor transition-edge sensor (TES) circuits. Compared to the conventional approach based on the effective TES resistance, our expression describes the device behavior more thoroughly covering the superconducting, transitional, and normal-state for TES currents in both directions. We show how to use our IV relation to perform small-signal analysis and derive the device's temperature and current sensitivities based on its physical parameters. We further demonstrate that we can use our IV relation to greatly simplify TES device modeling and make SPICE simulation of TES circuits easily accessible. We present some interesting results as examples of valuable simulations enabled by our IV relation. -- Highlights: •We propose an IV relation for superconductor transition-edge sensors (TES). •We derive the dependence of the sensitivity of TES on its physical parameters. •We use our IV relation for SPICE modeling of TES device. •We present simulation results using device model based on our IV relation

Towards predictive models for transitionally rough surfaces

Science.gov (United States)

Abderrahaman-Elena, Nabil; Garcia-Mayoral, Ricardo

2017-11-01

We analyze and model the previously presented decomposition for flow variables in DNS of turbulence over transitionally rough surfaces. The flow is decomposed into two contributions: one produced by the overlying turbulence, which has no footprint of the surface texture, and one induced by the roughness, which is essentially the time-averaged flow around the surface obstacles, but modulated in amplitude by the first component. The roughness-induced component closely resembles the laminar steady flow around the roughness elements at the same non-dimensional roughness size. For small - yet transitionally rough - textures, the roughness-free component is essentially the same as over a smooth wall. Based on these findings, we propose predictive models for the onset of the transitionally rough regime. Project supported by the Engineering and Physical Sciences Research Council (EPSRC).

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

International Nuclear Information System (INIS)

Nedialkova, Lilia V.; Amat, Miguel A.; Kevrekidis, Ioannis G.; Hummer, Gerhard

2014-01-01

Using the helix-coil transitions of alanine pentapeptide as an illustrative example, we demonstrate the use of diffusion maps in the analysis of molecular dynamics simulation trajectories. Diffusion maps and other nonlinear data-mining techniques provide powerful tools to visualize the distribution of structures in conformation space. The resulting low-dimensional representations help in partitioning conformation space, and in constructing Markov state models that capture the conformational dynamics. In an initial step, we use diffusion maps to reduce the dimensionality of the conformational dynamics of Ala5. The resulting pretreated data are then used in a clustering step. The identified clusters show excellent overlap with clusters obtained previously by using the backbone dihedral angles as input, with small—but nontrivial—differences reflecting torsional degrees of freedom ignored in the earlier approach. We then construct a Markov state model describing the conformational dynamics in terms of a discrete-time random walk between the clusters. We show that by combining fuzzy C-means clustering with a transition-based assignment of states, we can construct robust Markov state models. This state-assignment procedure suppresses short-time memory effects that result from the non-Markovianity of the dynamics projected onto the space of clusters. In a comparison with previous work, we demonstrate how manifold learning techniques may complement and enhance informed intuition commonly used to construct reduced descriptions of the dynamics in molecular conformation space

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

Energy Technology Data Exchange (ETDEWEB)

Nedialkova, Lilia V.; Amat, Miguel A. [Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544 (United States); Kevrekidis, Ioannis G., E-mail: yannis@princeton.edu, E-mail: gerhard.hummer@biophys.mpg.de [Department of Chemical and Biological Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544 (United States); Hummer, Gerhard, E-mail: yannis@princeton.edu, E-mail: gerhard.hummer@biophys.mpg.de [Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Str. 3, 60438 Frankfurt am Main (Germany)

2014-09-21

Using the helix-coil transitions of alanine pentapeptide as an illustrative example, we demonstrate the use of diffusion maps in the analysis of molecular dynamics simulation trajectories. Diffusion maps and other nonlinear data-mining techniques provide powerful tools to visualize the distribution of structures in conformation space. The resulting low-dimensional representations help in partitioning conformation space, and in constructing Markov state models that capture the conformational dynamics. In an initial step, we use diffusion maps to reduce the dimensionality of the conformational dynamics of Ala5. The resulting pretreated data are then used in a clustering step. The identified clusters show excellent overlap with clusters obtained previously by using the backbone dihedral angles as input, with small—but nontrivial—differences reflecting torsional degrees of freedom ignored in the earlier approach. We then construct a Markov state model describing the conformational dynamics in terms of a discrete-time random walk between the clusters. We show that by combining fuzzy C-means clustering with a transition-based assignment of states, we can construct robust Markov state models. This state-assignment procedure suppresses short-time memory effects that result from the non-Markovianity of the dynamics projected onto the space of clusters. In a comparison with previous work, we demonstrate how manifold learning techniques may complement and enhance informed intuition commonly used to construct reduced descriptions of the dynamics in molecular conformation space.

Description of transitional nuclei in the sdg boson model

International Nuclear Information System (INIS)

Lac, V.S.; Kuyucak, S.

1992-01-01

We study the transitional nuclei in the framework of the sdg boson model. This extension is necessitated by recent measurements of E2 and E4 transitions in the Pt and Os isotopes which can not be explained in the sd boson models. We show how γ-unstable and triaxial shapes arise from special choices of sdg model hamiltonians and discuss ways of limiting the number of free parameters through consistency and coherence conditions. A satisfactory description of E2 and E4 properties is obtained for the Pt and Os nuclei, which also predicts dynamic shape transitions in these nuclei. (orig.)

Description of transitional nuclei in the sdg boson model

Science.gov (United States)

Lac, V.-S.; Kuyucak, S.

1992-03-01

We study the transitional nuclei in the framework of the sdg boson model. This extension is necessitated by recent measurements of E2 and E4 transitions in the Pt and Os isotopes which can not be explained in the sd boson models. We show how γ-unstable and triaxial shapes arise from special choices of sdg model hamiltonians and discuss ways of limiting the number of free parameters through consistency and coherence conditions. A satisfactory description of E2 and E4 properties is obtained for the Pt and Os nuclei, which also predicts dynamic shape transitions in these nuclei.

Description of transitional nuclei in the sdg boson model

Energy Technology Data Exchange (ETDEWEB)

Lac, V.S.; Kuyucak, S. (School of Physics, Univ. Melbourne, Victoria (Australia))

1992-03-30

We study the transitional nuclei in the framework of the sdg boson model. This extension is necessitated by recent measurements of E2 and E4 transitions in the Pt and Os isotopes which can not be explained in the sd boson models. We show how {gamma}-unstable and triaxial shapes arise from special choices of sdg model hamiltonians and discuss ways of limiting the number of free parameters through consistency and coherence conditions. A satisfactory description of E2 and E4 properties is obtained for the Pt and Os nuclei, which also predicts dynamic shape transitions in these nuclei. (orig.).

Chemo-elastic modeling of invasive carcinoma development accompanied by oncogenic epithelial-mesenchymal transition

Science.gov (United States)

Bratsun, D. A.; Krasnyakov, I. V.; Pismen, L.

2017-09-01

We present a further development of a multiscale chemo-mechanical model of carcinoma growth in the epithelium tissue proposed earlier. The epithelium is represented by an elastic 2D array of polygonal cells, each with its own gene regulation dynamics. The model allows the simulation of evolution of multiple cells interacting via the chemical signaling or mechanically induced strain. The algorithm takes into account the division and intercalation of cells. The latter is most important since, first of all, carcinoma cells lose cell-cell adhesion and polarity via the oncogenic variant of the epithelial-mesenchymal transition (EMT) at which cells gain migratory and invasive properties. This process is mediated by E-cadherin repression and requires the differentiation of tumor cells with respect to the edge of the tumor that means that front cells should be most mobile. Taking into account this suggestion, we present the results of simulations demonstrating different patterns of carcinoma invasion. The comparison of our results with recent experimental observations is given and discussed.

Modeling and simulation of complex systems a framework for efficient agent-based modeling and simulation

CERN Document Server

Siegfried, Robert

2014-01-01

Robert Siegfried presents a framework for efficient agent-based modeling and simulation of complex systems. He compares different approaches for describing structure and dynamics of agent-based models in detail. Based on this evaluation the author introduces the "General Reference Model for Agent-based Modeling and Simulation" (GRAMS). Furthermore he presents parallel and distributed simulation approaches for execution of agent-based models -from small scale to very large scale. The author shows how agent-based models may be executed by different simulation engines that utilize underlying hard

Microphysical characteristics of squall-line stratiform precipitation and transition zones inferred using an ice particle property-evolving model

Science.gov (United States)

Jensen, A. A.; Harrington, J. Y.; Morrison, H.

2017-12-01

A quasi-idealized 3D squall line (based on a June 2007 Oklahoma case) is simulated using a novel bulk microphysics scheme called the Ice-Spheroids Habit Model with Aspect-ratio Evolution (ISHMAEL). In ISHMAEL, the evolution of ice particle properties, such as mass, shape, maximum diameter, density, and fall speed, are tracked as these properties evolve from vapor growth, sublimation, riming, and melting. Thus, ice properties evolve from various microphysical processes without needing separate unrimed and rimed ice categories. Simulation results show that ISHMAEL produces both a squall-line transition zone and an enhanced stratiform precipitation region. The ice particle properties produced in this simulation are analyzed and compared to observations to determine the characteristics of ice that lead to the development of these squall-line features. It is shown that rimed particles advected rearward from the convective region produce the enhanced stratiform precipitation region. The development of the transition zone results from hydrometer sorting: the evolution of ice particle properties in the convective region produces specific fall speeds that favor significant ice advecting rearward of the transition zone before reaching the melting level, causing a local minimum in precipitation rate and reflectivity there. Microphysical sensitivity studies, for example turning rime splintering off, that lead to changes in ice particle properties reveal that the fall speed of ice particles largely determines both the location of the enhanced stratiform precipitation region and whether or not a transition zone forms.

Comparison of arma (autoregressive moving average) with mtm (markov transition matrix): modeling simulation and prediction of wind data

International Nuclear Information System (INIS)

Jafri, Y.Z.; Kamal, L.

2009-01-01

A generalized theory of ARMA modeling, covering a wide range of researches. with model identification, order determination, estimation and diagnostic checking is presented. We evolved standardization of wind data to overcome non-stationarity. With our techniques on generating synthetic values of wind series using MTM, we modeled and simulated autocorrelated function (ACF). MTM is found relatively a better simulator as compared to ARMA. We used twenty year of wind data. MTM required fast computation and suitable algorithm for backward calculations to yield ACF values. We found ARMA (p, q) model suitableble for both large range (1-6 hours) and short range (1-2 hours). This indicates that forecast values can be considered for appropriate wind energy conversion system. (author)

Lattice Boltzmann Simulations in the Slip and Transition Flow Regime with the Peano Framework

KAUST Repository

Neumann, Philipp; Rohrmann, Till

2012-01-01

We present simulation results of flows in the finite Knudsen range, which is in the slip and transition flow regime. Our implementations are based on the Lattice Boltzmann method and are accomplished within the Peano framework. We validate our code

Unidirectional Transition Waves in Bistable Lattices.

Science.gov (United States)

Nadkarni, Neel; Arrieta, Andres F; Chong, Christopher; Kochmann, Dennis M; Daraio, Chiara

2016-06-17

We present a model system for strongly nonlinear transition waves generated in a periodic lattice of bistable members connected by magnetic links. The asymmetry of the on-site energy wells created by the bistable members produces a mechanical diode that supports only unidirectional transition wave propagation with constant wave velocity. We theoretically justify the cause of the unidirectionality of the transition wave and confirm these predictions by experiments and simulations. We further identify how the wave velocity and profile are uniquely linked to the double-well energy landscape, which serves as a blueprint for transition wave control.

Simulating the phosphorus fluid-liquid phase transition up to the critical point

International Nuclear Information System (INIS)

Ghiringhelli, Luca M; Meijer, Evert Jan

2007-01-01

We report a Car-Parrinello molecular dynamics study of the temperature dependence of the fluid-liquid phase transition in phosphorous, involving the transformation of a molecular fluid phase into a network-like phase. We employed density-functional theory (DFT) with a gradient-corrected functional (B-LYP) to describe the electronic structure and interatomic interactions and performed simulations in a constant pressure ensemble. We spanned a temperature interval ranging from 2500 to 3500 K. With increasing temperature, we found that the structural conversion from the molecular P 4 fluid into the network liquid occurs at decreasing pressures, consistent with experimental observations. At lower temperatures the transition is characterized by a sudden increase of density in the sample. The magnitude of the density change decreases with increasing temperature and vanishes at 3500 K. In the temperature range 3100-3500 K we found signals of near- and super-criticality. We identified local structural changes that serve as seeds triggering the overall structural transition

Quasielastic neutron scattering and molecular dynamics simulation studies of the melting transition in butane and hexane monolayers adsorbed on graphite

DEFF Research Database (Denmark)

Hervig, K.W.; Wu, Z.; Dai, P.

1997-01-01

Quasielastic neutron scattering experiments and molecular dynamics (MD) simulations have been used to investigate molecular diffusive motion near the melting transition of monolayers of flexible rod-shaped molecules. The experiments were conducted on butane and hexane monolayers adsorbed...... comparison with experiment, quasielastic spectra calculated from the MD simulations were analyzed using the same models and fitting algorithms as for the neutron spectra. This combination of techniques gives a microscopic picture of the melting process in these two monolayers which is consistent with earlier...... neutron diffraction experiments. Butane melts abruptly to a liquid phase where the molecules in the trans conformation translationally diffuse while rotating about their center of mass. In the case of the hexane monolayer, the MD simulations show that the appearance of quasielastic scattering below T...

Transit Station Congestion Index Research Based on Pedestrian Simulation and Gray Clustering Evaluation

Directory of Open Access Journals (Sweden)

Shu-wei Wang

2013-01-01

Full Text Available A congestion phenomenon in a transit station could lead to low transfer efficiency as well as a hidden danger. Effective management of congestion phenomenon shall help to reduce the efficiency decline and danger risk. However, due to the difficulty in acquiring microcosmic pedestrian density, existing researches lack quantitative indicators to reflect congestion degree. This paper aims to solve this problem. Firstly, platform, stair, transfer tunnel, auto fare collection (AFC machine, and security check machine were chosen as key traffic facilities through large amounts of field investigation. Key facilities could be used to reflect the passenger density of a whole station. Secondly, the pedestrian density change law of each key traffic facility was analyzed using pedestrian simulation, and the load degree calculating method of each facility was defined, respectively, afterwards. Taking pedestrian density as basic data and gray clustering evaluation as algorithm, an index called Transit Station Congestion Index (TSCI was constructed to reflect the congestion degree of transit stations. Finally, an evaluation demonstration was carried out with five typical transit transfer stations in Beijing, and the evaluation results show that TSCI can objectively reflect the congestion degree of transit stations.

Evidence for plasma phase transition in high pressure hydrogen from ab-initio simulations

Energy Technology Data Exchange (ETDEWEB)

Morales, M; Pierleoni, C; Schwegler, E; Ceperley, D

2010-02-08

We have performed a detailed study of molecular dissociation in liquid hydrogen using both Born-Oppenheimer molecular dynamics with Density Functional Theory and Coupled Electron-Ion Monte Carlo simulations. We observe a range of densities where (dP/d{rho}){sub T} = 0 that coincides with sharp discontinuities in the electronic conductivity, which is clear evidence of the plasma phase transition for temperatures 600K {le} T {le} 1500K. Both levels of theory exhibit the transition, although Quantum Monte Carlo predicts higher transition pressures. Based on the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures slightly below 2000 K. We examine the influence of proton zero point motion by using Path Integral Molecular Dynamics with Density Functional Theory; the main effect is to shift the transition to lower pressures. Furthermore, we calculate the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line in good agreement with previous calculations. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using Quantum Monte Carlo energetics.

A pedagogical walkthrough of computational modeling and simulation of Wnt signaling pathway using static causal models in MATLAB

OpenAIRE

Sinha, Shriprakash

2016-01-01

Simulation study in systems biology involving computational experiments dealing with Wnt signaling pathways abound in literature but often lack a pedagogical perspective that might ease the understanding of beginner students and researchers in transition, who intend to work on the modeling of the pathway. This paucity might happen due to restrictive business policies which enforce an unwanted embargo on the sharing of important scientific knowledge. A tutorial introduction to computational mo...

Dynamic shape transitions in the sdg boson model

Science.gov (United States)

Kuyucak, S.

The dynamic evolution of shapes in the sdg interacting boson model is investigated using the angular momentum projected mean field theory. Deformed nuclei are found to be quite stable against shape changes but transitional nuclei could exhibit dynamic shape transitions in the region L = 10-20. Conditions of existence and experimental signatures for dynamic shape transitions are discussed together with a likely candidate, 192Os.

Dynamic shape transitions in the sdg boson model

Energy Technology Data Exchange (ETDEWEB)

Kuyucak, S. (Melbourne Univ., Parkville (Australia). School of Physics)

1992-01-01

The dynamic evolution of shapes in the sdg interacting bosun model is investigated using the angular momentum projected mean field theory. Deformed nuclei are found to be quite stable against shape changes but transitional nuclei could exhibit dynamic shape transitions in the region L = 10-20. Conditions of existence and experimental signatures for dynamic shape transitions are discussed together with a likely candidate, {sup 192}Os. (author).

Simulation of daily rainfall through markov chain modeling

International Nuclear Information System (INIS)

Sadiq, N.

2015-01-01

Being an agricultural country, the inhabitants of dry land in cultivated areas mainly rely on the daily rainfall for watering their fields. A stochastic model based on first order Markov Chain was developed to simulate daily rainfall data for Multan, D. I. Khan, Nawabshah, Chilas and Barkhan for the period 1981-2010. Transitional probability matrices of first order Markov Chain was utilized to generate the daily rainfall occurrence while gamma distribution was used to generate the daily rainfall amount. In order to achieve the parametric values of mentioned cities, method of moments is used to estimate the shape and scale parameters which lead to synthetic sequence generation as per gamma distribution. In this study, unconditional and conditional probabilities of wet and dry days in sum with means and standard deviations are considered as the essential parameters for the simulated stochastic generation of daily rainfalls. It has been found that the computerized synthetic rainfall series concurred pretty well with the actual observed rainfall series. (author)

Revisiting the flocking transition using active spins.

Science.gov (United States)

Solon, A P; Tailleur, J

2013-08-16

We consider an active Ising model in which spins both diffuse and align on lattice in one and two dimensions. The diffusion is biased so that plus or minus spins hop preferably to the left or to the right, which generates a flocking transition at low temperature and high density. We construct a coarse-grained description of the model that predicts this transition to be a first-order liquid-gas transition in the temperature-density ensemble, with a critical density sent to infinity. In this first-order phase transition, the magnetization is proportional to the liquid fraction and thus varies continuously throughout the phase diagram. Using microscopic simulations, we show that this theoretical prediction holds in 2D whereas the fluctuations alter the transition in 1D, preventing, for instance, any spontaneous symmetry breaking.

Efficient Estimation of Non-Linear Dynamic Panel Data Models with Application to Smooth Transition Models

DEFF Research Database (Denmark)

Gørgens, Tue; Skeels, Christopher L.; Wurtz, Allan

This paper explores estimation of a class of non-linear dynamic panel data models with additive unobserved individual-specific effects. The models are specified by moment restrictions. The class includes the panel data AR(p) model and panel smooth transition models. We derive an efficient set...... of moment restrictions for estimation and apply the results to estimation of panel smooth transition models with fixed effects, where the transition may be determined endogenously. The performance of the GMM estimator, both in terms of estimation precision and forecasting performance, is examined in a Monte...

Modeling and simulation of the effective behaviour of interfaces in alloys; Modellierung und Simulation des effektiven Verhaltens von Grenzflaechen in Metalllegierungen

Energy Technology Data Exchange (ETDEWEB)

Lenz, M.

2007-07-15

This thesis is concerned with the modeling and the numerical simulation of phase transitions during the Ostwald ripening of metal alloys and in magnetic shape memory materials. The phase transition is modeled on a continuum level with methods of elasticity theory. The coarsening of particles in a metal alloy after spinodal decomposition can be seen as a gradient flow: The set of particles moves on the manifold of all possible particle configurations in the direction of steepest descent of an energy functional containing interface energy and elasticity, with respect to a metric tensor describing the diffusion mechanism. The restriction of this evolution onto the submanifold of rectangular particles aligned to the coordinate axes, as they are preferred by the anisotropy of the elasticity tensor, gives a reduced model that describes the evolution of such particles. The numerical simulation of both models employs the boundary element method. The integral operators occurring are approximated by hierarchical matrices, this approximation also gives an appropriate preconditioner. To avoid the coupling of the time step size to the side length of the smallest particle, one uses localized timesteps close to small particles, where the screening effect makes it possible to restrict to small neighbourhoods of the respective particle. In this way one constructs an efficient method to simulate both models; in the reduced model accordingly the simulation of larger particle ensembles is possible. Comparative computations verify that the reduced model reproduces many important qualitative and quantitative properties of the full model. Magnetic shape memory materials can be modeled on a continuum scale using a combination of elasticity and micromagnetism. Here, a discrete phase parameter couples the variants of the elastic strain to the magnetic anisotropy. The anisotropy prefers a magnetization in the direction of contraction. This model can be applied to the description of several

Monte Carlo simulation of a statistical mechanical model of multiple protein sequence alignment.

Science.gov (United States)

Kinjo, Akira R

2017-01-01

A grand canonical Monte Carlo (MC) algorithm is presented for studying the lattice gas model (LGM) of multiple protein sequence alignment, which coherently combines long-range interactions and variable-length insertions. MC simulations are used for both parameter optimization of the model and production runs to explore the sequence subspace around a given protein family. In this Note, I describe the details of the MC algorithm as well as some preliminary results of MC simulations with various temperatures and chemical potentials, and compare them with the mean-field approximation. The existence of a two-state transition in the sequence space is suggested for the SH3 domain family, and inappropriateness of the mean-field approximation for the LGM is demonstrated.

Molecular dynamics simulation of impact test

International Nuclear Information System (INIS)

Akahoshi, Y.; Schmauder, S.; Ludwig, M.

1998-01-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

Molecular dynamics simulation of impact test

Energy Technology Data Exchange (ETDEWEB)

Akahoshi, Y. [Kyushu Inst. of Tech., Kitakyushu, Fukuoka (Japan); Schmauder, S.; Ludwig, M. [Stuttgart Univ. (Germany). Staatliche Materialpruefungsanstalt

1998-11-01

This paper describes an impact test by molecular dynamics (MD) simulation to evaluate embrittlement of bcc Fe at different temperatures. A new impact test model is developed for MD simulation. The typical fracture behaviors show transition from brittle to ductile fracture, and a history of the impact loads also demonstrates its transition. We conclude that the impact test by MD could be feasible. (orig.)

Description of transitional nuclei in the sdg boson model

International Nuclear Information System (INIS)

Lac, V.S.; Kuyucak, S.

1992-01-01

The study of the transitional nuclei in the framework of the sdg boson model was necessitated by recent measurements of E2 and E4 transitions in the Pt and Os isotopes which can not be explained in the sd boson models. It is shown how γ-unstable and triaxial shapes arise from special choices of sdg model Hamiltonians. Ways of limiting the number of free parameters through consistency and coherence conditions are also discussed. A satisfactory description of E2 and E4 properties is obtained for the Pt and Os nuclei, which also predicts dynamic shape transitions in these nuclei. 36 refs., 10 tabs., 12 figs

Simulation in Complex Modelling

DEFF Research Database (Denmark)

Nicholas, Paul; Ramsgaard Thomsen, Mette; Tamke, Martin

2017-01-01

This paper will discuss the role of simulation in extended architectural design modelling. As a framing paper, the aim is to present and discuss the role of integrated design simulation and feedback between design and simulation in a series of projects under the Complex Modelling framework. Complex...... performance, engage with high degrees of interdependency and allow the emergence of design agency and feedback between the multiple scales of architectural construction. This paper presents examples for integrated design simulation from a series of projects including Lace Wall, A Bridge Too Far and Inflated...... Restraint developed for the research exhibition Complex Modelling, Meldahls Smedie Gallery, Copenhagen in 2016. Where the direct project aims and outcomes have been reported elsewhere, the aim for this paper is to discuss overarching strategies for working with design integrated simulation....

Desktop Modeling and Simulation: Parsimonious, yet Effective Discrete-Event Simulation Analysis

Science.gov (United States)

Bradley, James R.

2012-01-01

This paper evaluates how quickly students can be trained to construct useful discrete-event simulation models using Excel The typical supply chain used by many large national retailers is described, and an Excel-based simulation model is constructed of it The set of programming and simulation skills required for development of that model are then determined we conclude that six hours of training are required to teach the skills to MBA students . The simulation presented here contains all fundamental functionallty of a simulation model, and so our result holds for any discrete-event simulation model. We argue therefore that Industry workers with the same technical skill set as students having completed one year in an MBA program can be quickly trained to construct simulation models. This result gives credence to the efficacy of Desktop Modeling and Simulation whereby simulation analyses can be quickly developed, run, and analyzed with widely available software, namely Excel.

An agent-based simulation model for Clostridium difficile infection control.

Science.gov (United States)

Codella, James; Safdar, Nasia; Heffernan, Rick; Alagoz, Oguzhan

2015-02-01

Control of Clostridium difficile infection (CDI) is an increasingly difficult problem for health care institutions. There are commonly recommended strategies to combat CDI transmission, such as oral vancomycin for CDI treatment, increased hand hygiene with soap and water for health care workers, daily environmental disinfection of infected patient rooms, and contact isolation of diseased patients. However, the efficacy of these strategies, particularly for endemic CDI, has not been well studied. The objective of this research is to develop a valid, agent-based simulation model (ABM) to study C. difficile transmission and control in a midsized hospital. We develop an ABM of a midsized hospital with agents such as patients, health care workers, and visitors. We model the natural progression of CDI in a patient using a Markov chain and the transmission of CDI through agent and environmental interactions. We derive input parameters from aggregate patient data from the 2007-2010 Wisconsin Hospital Association and published medical literature. We define a calibration process, which we use to estimate transition probabilities of the Markov model by comparing simulation results to benchmark values found in published literature. In a comparison of CDI control strategies implemented individually, routine bleach disinfection of CDI-positive patient rooms provides the largest reduction in nosocomial asymptomatic colonization (21.8%) and nosocomial CDIs (42.8%). Additionally, vancomycin treatment provides the largest reduction in relapse CDIs (41.9%), CDI-related mortalities (68.5%), and total patient length of stay (21.6%). We develop a generalized ABM for CDI control that can be customized and further expanded to specific institutions and/or scenarios. Additionally, we estimate transition probabilities for a Markov model of natural CDI progression in a patient through calibration. © The Author(s) 2014.

Characterizing Phase Transitions in a Model of Neutral Evolutionary Dynamics

Science.gov (United States)

Scott, Adam; King, Dawn; Bahar, Sonya

2013-03-01

An evolutionary model was recently introduced for sympatric, phenotypic evolution over a variable fitness landscape with assortative mating (Dees & Bahar 2010). Organisms in the model are described by coordinates in a two-dimensional phenotype space, born at random coordinates with limited variation from their parents as determined by a mutation parameter, mutability. The model has been extended to include both neutral evolution and asexual reproduction in Scott et al (submitted). It has been demonstrated that a second order, non-equilibrium phase transition occurs for the temporal dynamics as the mutability is varied, for both the original model and for neutral conditions. This transition likely belongs to the directed percolation universality class. In contrast, the spatial dynamics of the model shows characteristics of an ordinary percolation phase transition. Here, we characterize the phase transitions exhibited by this model by determining critical exponents for the relaxation times, characteristic lengths, and cluster (species) mass distributions. Missouri Research Board; J.S. McDonnell Foundation

Genetic Algorithms and Nucleation in VIH-AIDS transition.

Science.gov (United States)

Barranon, Armando

2003-03-01

VIH to AIDS transition has been modeled via a genetic algorithm that uses boom-boom principle and where population evolution is simulated with a cellular automaton based on SIR model. VIH to AIDS transition is signed by nucleation of infected cells and low probability of infection are obtained for different mutation rates in agreement with clinical results. A power law is obtained with a critical exponent close to the critical exponent of cubic, spherical percolation, colossal magnetic resonance, Ising Model and liquid-gas phase transition in heavy ion collisions. Computations were carried out at UAM-A Supercomputing Lab and author acknowledges financial support from Division of CBI at UAM-A.

Dynamic shape transitions in the sdg boson model

International Nuclear Information System (INIS)

Kuyucak, S.

1992-01-01

The dynamic evolution of shapes in the sdg interacting boson model is investigated using the angular momentum projected mean field theory. Deformed nuclei are found to be quite stable against shape changes but transitional nuclei could exhibit dynamic shape transitions in the region L = 10-20. Conditions of existence and experimental signatures for dynamic shape transitions are discussed together with a likely candidate, 192 Os. 13 refs., 3 figs

Characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials.

Science.gov (United States)

Kreck, Cara A; Mancera, Ricardo L

2014-02-20

Molecular dynamics simulations allow detailed study of the experimentally inaccessible liquid state of supercooled water below its homogeneous nucleation temperature and the characterization of the glass transition. Simple, nonpolarizable intermolecular potentials are commonly used in classical molecular dynamics simulations of water and aqueous systems due to their lower computational cost and their ability to reproduce a wide range of properties. Because the quality of these predictions varies between the potentials, the predicted glass transition of water is likely to be influenced by the choice of potential. We have thus conducted an extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles. The T(g) predicted from NPT simulations is strongly correlated with the temperature of minimum density, whereas the maximum in the heat capacity plot corresponds to the minimum in the thermal expansion coefficient. In the NVT ensemble, these points are instead related to the maximum in the internal pressure and the minimum of its derivative, respectively. A detailed analysis of the hydrogen-bonding properties at the glass transition reveals that the extent of hydrogen-bonds lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies between water potentials.

Diffusive epidemic process: theory and simulation

International Nuclear Information System (INIS)

Maia, Daniel Souza; Dickman, Ronald

2007-01-01

We study the continuous absorbing-state phase transition in the one-dimensional diffusive epidemic process via mean-field theory and Monte Carlo simulation. In this model, particles of two species (A and B) hop on a lattice and undergo reactions B → A and A+B → 2B; the total particle number is conserved. We formulate the model as a continuous-time Markov process described by a master equation. A phase transition between the (absorbing) B-free state and an active state is observed as the parameters (reaction and diffusion rates, and total particle density) are varied. Mean-field theory reveals a surprising, nonmonotonic dependence of the critical recovery rate on the diffusion rate of B particles. A computational realization of the process that is faithful to the transition rates defining the model is devised, allowing for direct comparison with theory. Using the quasi-stationary simulation method we determine the order parameter and the survival time in systems of up to 4000 sites. Due to strong finite-size effects, the results converge only for large system sizes. We find no evidence for a discontinuous transition. Our results are consistent with the existence of three distinct universality classes, depending on whether A particles diffusive more rapidly, less rapidly or at the same rate as B particles. We also perform quasi-stationary simulations of the triplet creation model, which yield results consistent with a discontinuous transition at high diffusion rates

MODEL-INDEPENDENT STELLAR AND PLANETARY MASSES FROM MULTI-TRANSITING EXOPLANETARY SYSTEMS

International Nuclear Information System (INIS)

Montet, Benjamin T.; Johnson, John Asher

2013-01-01

Precise exoplanet characterization requires precise classification of exoplanet host stars. The masses of host stars are commonly estimated by comparing their spectra to those predicted by stellar evolution models. However, spectroscopically determined properties are difficult to measure accurately for stars that are substantially different from the Sun, such as M-dwarfs and evolved stars. Here, we propose a new method to dynamically measure the masses of transiting planets near mean-motion resonances and their host stars by combining observations of transit timing variations with radial velocity (RV) measurements. We derive expressions to analytically determine the mass of each member of the system and demonstrate the technique on the Kepler-18 system. We compare these analytic results to numerical simulations and find that the two are consistent. We identify eight systems for which our technique could be applied if follow-up RV measurements are collected. We conclude that this analysis would be optimal for systems discovered by next-generation missions similar to TESS or PLATO, which will target bright stars that are amenable to efficient RV follow-up.

Simulacioni model višelamelastih frikcionih sklopova / Simulation model of multiple plate friction clutches and brakes

Directory of Open Access Journals (Sweden)

Aleksandar Grkić

2009-01-01

Full Text Available Višelamelasti frikcioni sklopovi koriste se za promenu stepena prenosa u planetarnim menjačkim prenosnicima motornih vozila. Razvijeni simulacioni model frikcione spojnice i kočnice omogućava simulaciju rada menjačkog prenosnika pri promeni stepena prenosa. Primenom razvijenog modela moguće je na bazi simulacije analizirati prelazni proces pri promeni stepena prenosa i obezbediti identifikaciju relevantnih parametara bez izrade većeg broja fizičkih prototipova. Na taj način obezbeđuje se smanjenje troškova i skraćenje procesa razvoja novih prenosnika snage, uz poboljšanje upotrebnog kvaliteta. Simulacioni model može da se koristi i pri razvoju upravljačkog sistema menjačkog prenosnika za definisanje potrebnih karakteristika njegovih komponenata. / Multiple plate friction clutches and brakes are used for gear shifting within planetary gear trains of motor vehicles. The developed simulation model of the friction clutch and brake enables the simulation and the analysis of the planetary gear train transitional processes during gear shifting and provides identification of relevant parameters without making numerous physical prototypes. Costs are thus reduced and time for developing new gear trains shortened, while the product quality is increased. The simulation model can be use additionally in developing steering systems of planetary gear trains for defining characteristics of their components.

Transition in, Transition out: a sustainable model to engage first year students in learning. A Practice Report

Directory of Open Access Journals (Sweden)

Andrea Chester

2013-08-01

Full Text Available Peer mentoring, presented as an inclusive teaching approach, embedded in the curriculum, has been successfully implemented to support first year student learning. Developing sustainable and scalable models for large first year cohorts, however, provides a challenge. The Transition in, Transition out model is a sustainable peer mentoring model supporting the transition of both first and final year students. The model has been implemented in two Australian psychology programs, one face-to-face and one delivered online. The focus in this Practice Report will be on the outcome data for on-campus first year student at one university. Participants were 231 first year students (166 females and 65 males. Results suggest positive changes in academic performance and learning approaches as well as positive endorsement of the model.

Quantum phase transition of the transverse-field quantum Ising model on scale-free networks.

Science.gov (United States)

Yi, Hangmo

2015-01-01

I investigate the quantum phase transition of the transverse-field quantum Ising model in which nearest neighbors are defined according to the connectivity of scale-free networks. Using a continuous-time quantum Monte Carlo simulation method and the finite-size scaling analysis, I identify the quantum critical point and study its scaling characteristics. For the degree exponent λ=6, I obtain results that are consistent with the mean-field theory. For λ=4.5 and 4, however, the results suggest that the quantum critical point belongs to a non-mean-field universality class. Further simulations indicate that the quantum critical point remains mean-field-like if λ>5, but it continuously deviates from the mean-field theory as λ becomes smaller.

batman: BAsic Transit Model cAlculatioN in Python

Science.gov (United States)

Kreidberg, Laura

2015-11-01

I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman .

Assessing students' knowledge regarding the roles and responsibilities of a pharmacist with focus on care transitions through simulation.

Science.gov (United States)

Serag-Bolos, Erini S; Miranda, Aimon C; Gelot, Shyam R; Dharia, Sheetal P; Shaeer, Kristy M

2017-07-01

To evaluate the impact of a pharmacist-focused transitions of care (TOC) simulation on students' perceptions and knowledge of pharmacist roles in the healthcare continuum. Educational Activity and Setting: Two simulations, highlighting pharmacist roles in various practice settings, were conducted within the Pharmaceutical Skills courses in the third-year doctor of pharmacy curriculum. Patient cases were built utilizing electronic medical records (EMR). Students' knowledge was assessed before and after the simulations regarding pharmacist involvement in medication reconciliation, reduction in patient readmissions, reduction of inappropriate medication use, roles and communication on an interprofessional team, and involvement with health information technology (HIT) during care transitions. Fifty-one third-year pharmacy students were anonymously evaluated prior to and following the simulation to assess changes in knowledge and perceptions during the fall semester. Thirty-two (62.7%) students completed the pre-simulation and 21 (41.2%) students completed the post-simulation assessments, respectively. In the spring semester, 40 (80%) students completed the pre-simulation and 23 (46%) students finished the post-simulation assessments. Students predominately had community pharmacy work experience (n=28, 55%). Overall, students enjoyed the variety of pharmacist-led encounters throughout the simulation and assessments demonstrated an increase in knowledge after the simulations. TOC simulations enhance students' understanding of the significant impact that pharmacists have in ensuring continuity of care as members of an interdisciplinary team. Published by Elsevier Inc.

Computer Modeling and Simulation

Energy Technology Data Exchange (ETDEWEB)

Pronskikh, V. S. [Fermilab

2014-05-09

Verification and validation of computer codes and models used in simulation are two aspects of the scientific practice of high importance and have recently been discussed by philosophers of science. While verification is predominantly associated with the correctness of the way a model is represented by a computer code or algorithm, validation more often refers to model’s relation to the real world and its intended use. It has been argued that because complex simulations are generally not transparent to a practitioner, the Duhem problem can arise for verification and validation due to their entanglement; such an entanglement makes it impossible to distinguish whether a coding error or model’s general inadequacy to its target should be blamed in the case of the model failure. I argue that in order to disentangle verification and validation, a clear distinction between computer modeling (construction of mathematical computer models of elementary processes) and simulation (construction of models of composite objects and processes by means of numerical experimenting with them) needs to be made. Holding on to that distinction, I propose to relate verification (based on theoretical strategies such as inferences) to modeling and validation, which shares the common epistemology with experimentation, to simulation. To explain reasons of their intermittent entanglement I propose a weberian ideal-typical model of modeling and simulation as roles in practice. I suggest an approach to alleviate the Duhem problem for verification and validation generally applicable in practice and based on differences in epistemic strategies and scopes

Inflexibility and independence: Phase transitions in the majority-rule model.

Science.gov (United States)

Crokidakis, Nuno; de Oliveira, Paulo Murilo Castro

2015-12-01

In this work we study opinion formation in a population participating in a public debate with two distinct choices. We consider three distinct mechanisms of social interactions and individuals' behavior: conformity, nonconformity, and inflexibility. The conformity is ruled by the majority-rule dynamics, whereas the nonconformity is introduced in the population as an independent behavior, implying the failure of attempted group influence. Finally, the inflexible agents are introduced in the population with a given density. These individuals present a singular behavior, in a way that their stubbornness makes them reluctant to change their opinions. We consider these effects separately and all together, with the aim to analyze the critical behavior of the system. We perform numerical simulations in some lattice structures and for distinct population sizes. Our results suggest that the different formulations of the model undergo order-disorder phase transitions in the same universality class as the Ising model. Some of our results are complemented by analytical calculations.

Shallow to Deep Convection Transition over a Heterogeneous Land Surface Using the Land Model Coupled Large-Eddy Simulation

Science.gov (United States)

Lee, J.; Zhang, Y.; Klein, S. A.

2017-12-01

The triggering of the land breeze, and hence the development of deep convection over heterogeneous land should be understood as a consequence of the complex processes involving various factors from land surface and atmosphere simultaneously. That is a sub-grid scale process that many large-scale models have difficulty incorporating it into the parameterization scheme partly due to lack of our understanding. Thus, it is imperative that we approach the problem using a high-resolution modeling framework. In this study, we use SAM-SLM (Lee and Khairoutdinov, 2015), a large-eddy simulation model coupled to a land model, to explore the cloud effect such as cold pool, the cloud shading and the soil moisture memory on the land breeze structure and the further development of cloud and precipitation over a heterogeneous land surface. The atmospheric large scale forcing and the initial sounding are taken from the new composite case study of the fair-weather, non-precipitating shallow cumuli at ARM SGP (Zhang et al., 2017). We model the land surface as a chess board pattern with alternating leaf area index (LAI). The patch contrast of the LAI is adjusted to encompass the weak to strong heterogeneity amplitude. The surface sensible- and latent heat fluxes are computed according to the given LAI representing the differential surface heating over a heterogeneous land surface. Separate from the surface forcing imposed from the originally modeled surface, the cases that transition into the moist convection can induce another layer of the surface heterogeneity from the 1) radiation shading by clouds, 2) adjusted soil moisture pattern by the rain, 3) spreading cold pool. First, we assess and quantifies the individual cloud effect on the land breeze and the moist convection under the weak wind to simplify the feedback processes. And then, the same set of experiments is repeated under sheared background wind with low level jet, a typical summer time wind pattern at ARM SGP site, to

Transit-Based Emergency Evacuation with Transit Signal Priority in Sudden-Onset Disaster

Directory of Open Access Journals (Sweden)

Ciyun Lin

2016-01-01

Full Text Available This study presents methods of transit signal priority without transit-only lanes for a transit-based emergency evacuation in a sudden-onset disaster. Arterial priority signal coordination is optimized when a traffic signal control system provides priority signals for transit vehicles along an evacuation route. Transit signal priority is determined by “transit vehicle arrival time estimation,” “queuing vehicle dissipation time estimation,” “traffic signal status estimation,” “transit signal optimization,” and “arterial traffic signal coordination for transit vehicle in evacuation route.” It takes advantage of the large capacities of transit vehicles, reduces the evacuation time, and evacuates as many evacuees as possible. The proposed methods were tested on a simulation platform with Paramics V6.0. To evaluate and compare the performance of transit signal priority, three scenarios were simulated in the simulator. The results indicate that the methods of this study can reduce the travel times of transit vehicles along an evacuation route by 13% and 10%, improve the standard deviation of travel time by 16% and 46%, and decrease the average person delay at a signalized intersection by 22% and 17% when the traffic flow saturation along an evacuation route is 0.81.0, respectively.

Ab initio modelling of transition metals in diamond

International Nuclear Information System (INIS)

Watkins, M; Mainwood, A

2003-01-01

Transition metals (TM) from the first transition series are commonly used as solvent catalysts in the synthesis of diamond by high pressure, high temperature processes. Ab initio calculations on these metals, in finite clusters of tetrahedrally coordinated carbon, enable us to investigate trends in their stability and properties. By carrying out systematic studies of interstitial, substitutional and semi-vacancy TM defects, we show that the electronic structure of the TMs is complicated by the presence of 'dangling bonds' when the TM disrupts the crystal lattice: interstitial defects conform to the Ludwig-Woodbury (LW) model, whilst substitutional and semi-vacancy defects move from approximating the LW model early in the transition series to approaching the vacancy model for the heavier metals. Multi-configurational self-consistent field methods allow genuine many-electron states to be modelled; for neutral interstitial, and all substitutional TMs, the crystal fields are found to exceed the exchange energies in strength. Consequently, low spin states are found for these defects. We find substitutional defects to be the most stable, but that semi-vacancy TMs are very similar in energy to the substitutional defects late in the transition series; interstitial defects are only metastable in diamond. Given appropriate charge compensators neutral and positively charged interstitial TM defects were stable, while negatively charged species appeared to be strongly disfavoured

Universal monopole scaling near transitions from the Coulomb phase.

Science.gov (United States)

Powell, Stephen

2012-08-10

Certain frustrated systems, including spin ice and dimer models, exhibit a Coulomb phase at low temperatures, with power-law correlations and fractionalized monopole excitations. Transitions out of this phase, at which the effective gauge theory becomes confining, provide examples of unconventional criticality. This Letter studies the behavior at nonzero monopole density near such transitions, using scaling theory to arrive at universal expressions for the crossover phenomena. For a particular transition in spin ice, quantitative predictions are made by mapping to the XY model and confirmed using Monte Carlo simulations.

Modified k-l model and its ability to simulate supersonic axisymmetric turbulent flows

International Nuclear Information System (INIS)

Ahmadikia, H.; Shirani, E.

2001-05-01

The k-l turbulence model is a promising two-equation model. In this paper, the k and l model equations were derived from k-kl incompressible and one-equation turbulent models. Then the model was modified for compressible and transitional flows, and was applied to simulate supersonic axisymmetric flows over Hollow cylinder flare an hyperboloid flare bodies. The results were compared with the results obtained for the same flows experimentally as well as k-ε, k-ω and Baldwin-Lomax models. It was shown that the k-l model produces good results compared with experimental data and numerical data obtained when other turbulence models were used. It gives better results than k-ω and k-ε models in some cases. (author)

Multimagnetical simulations

International Nuclear Information System (INIS)

Hansmann, U.; Berg, B.A.; Florida State Univ., Tallahassee, FL; Neuhaus, T.

1992-01-01

We modified the recently proposed multicanonical MC algorithm for the case of a magnetic field driven order-order phase transition. We test this multimagnetic Monte Carlo algorithm for the D = 2 Ising model at β = 0.5 and simulate square lattices up to size 100 x 100. On these lattices with periodic boundary conditions it is possible to enhance the appearance of order-order interfaces during the simulation by many orders of magnitude as compared to the standard Monte Carlo simulation